Rozprawy doktorskie: „Computational Condensed Matter Physics”

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Arias, Tomas A. "New analytic and computational techniques for finite temperature condensed matter systems". Thesis, Massachusetts Institute of Technology, 1992. http://hdl.handle.net/1721.1/13158.

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Darmawan, Andrew. "Quantum computational phases of matter". Thesis, The University of Sydney, 2014. http://hdl.handle.net/2123/11640.

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Universal quantum computation can be realised by measuring individual particles in a specially entangled state of many particles, called a universal resource state. This model of quantum computation, called measurement-based quantum computation (MBQC), provides a framework for studying the intrinsic computational power of physical systems. In this thesis I will investigate how universal resource states may arise naturally as ground states of interacting spin systems. In particular, I will describe new 'phases' of quantum matter, which are characterised by having universal resource states as ground states. This direction of research allows us to draw on techniques from both many-body quantum physics and quantum information theory.

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Varner, Samuel John. "Experimental and computational techniques in carbon-13 NMR". W&M ScholarWorks, 1999. https://scholarworks.wm.edu/etd/1539623952.

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An efficient method for calculating NMR lineshapes from anisotropic second rank tensor interactions is presented. The algorithm produces lineshapes from asymmetric tensors by summing those from symmetric tensors. This approach significantly reduces the calculation time, greatly facilitating iterative nonlinear least squares fitting of experimental spectra. This algorithm has been modified to produce partially relaxed lineshapes and spectra of partially ordered samples.;Calculations for rapidly spinning samples show that spin-lattice relaxation time ( T1Z ) anisotropy varies with the angle between the spinning axis and the external field. When the rate of molecular motion is in the extreme narrowing limit, measurement of T1Z anisotropies for two different values of the spinning angle allows the determination of two linear combinations of the three static spectral densities, J0(0), J1(0) and J2(0). Experimental results for ferrocene demonstrate the utility of these linear combinations in the investigation of molecular dynamics with natural abundance 13C NMR. For ferrocene-d 10, deuteron T1Z and quadrupolar order relaxation time ( T1Q ) anisotropies, along with the relaxation time of the 13C magic angle spinning (MAS) peak, provide sufficient information to determine the orientation dependence of all three individual spectral densities. The experimental results include the first determination of J 0(0) in a solid sample.;A variety of experimental techniques were used in an investigation of the polyimides LaRC-IA, LaRC-TPI and LaRC-SI and related model compounds. Magic angle spinning was used to acquire 13C isotropic chemical shift spectra of these materials. The spectra were assigned as completely as possible. In addition, the principal components of some shielding tensors were measured using variable angle correlation spectroscopy. of those studied, LaRC-SI is the only polymer that is soluble. However, after it is heated past its glass transition temperature, LaRC-SI becomes insoluble. Experiments were performed in an attempt to identify causes of this behavior. 1H and 13C NMR spectra of soluble and insoluble LaRC-SI are significantly different when magnetization from nuclei in rigid regions of the polymer is suppressed. Hydration studies of LaRC-SI and LaRC-IA show that absorbed water plasticizes these polymers.

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Matsuda, Takehisa. "Computational proposal for locating local defects in superconducting tapes". California State University, Long Beach, 2013.

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Giomi, Luca. "Unordinary order a theoretical, computational and experimental investigation of crystalline order in curved space /". Related electronic resource: Current Research at SU : database of SU dissertations, recent titles available full text, 2009. http://wwwlib.umi.com/cr/syr/main.

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Prentice, Joseph Charles Alfred. "Investigating anharmonic effects in condensed matter systems". Thesis, University of Cambridge, 2018. https://www.repository.cam.ac.uk/handle/1810/275467.

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This thesis presents work done on the calculation of the effects of anharmonic nuclear motion on the properties of solid materials from first principles. Such anharmonic effects can be significant in many cases. A vibrational self-consistent field (VSCF) method is used as the basis for these calculations, which is then improved and applied to a variety of solid state systems. Firstly, work done to improve the efficiency of the VSCF method is presented. The standard VSCF method involves using density functional theory (DFT) to map the Born-Oppenheimer (BO) energy surface that the nuclei move in, a computationally expensive process. It is shown that the accurate forces available in plane-wave basis DFT can be used to help map the BO surface more accurately and reduce the computational cost. This improved VSCF+f method is tested on molecular and solid hydrogen, as well as lithium and zirconium, and is found to give a speed-up of up to 40%. The VSCF method is then applied to two different systems of physical interest. It is first applied to the case of the neutral vacancy in diamond, in order to resolve a known discrepancy between harmonic ab initio calculations and experiment -- the former predict a static Jahn-Teller distortion, whilst the latter leads to a dynamic Jahn-Teller effect. By including anharmonic corrections to the energy and nuclear wavefunction, we show that the inclusion of these effects results in agreement between first-principles calculations and experiment for the first time. Lastly, the VSCF method is applied to barium titanate, a prototypical ferroelectric material which undergoes a series of phase transitions from around 400 K downwards. The nature of these phase transitions is still unclear, and understanding them is an active area of research. We describe the physics of the phase transitions of barium titanate, including both anharmonicity and the effect of polarisation caused by long wavelength vibrations, to help understand the important physics from first principles.

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Garcia, Alberto J. "Parameter Dependence of Pair Correlations in Clean Superconducting-Magnetic Proximity Systems". Thesis, California State University, Long Beach, 2018. http://pqdtopen.proquest.com/#viewpdf?dispub=10841350.

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Cooper pairs are known to tunnel through a barrier between superconductors in a Josephson junction. The spin states of the pairs can be a mixture of singlet and triplet states when the barrier is an inhomogeneous magnetic material. The purpose of this thesis is to better understand the behavior of pair correlations in the ballistic regime for different magnetic configurations and varying physical parameters. We use a tight-binding Hamiltonian to describe the system and consider singlet-pair conventional superconductors. Using the Bogoliubov-Valatin transformation, we derive the Bogoliubov-de Gennes equations and numerically solve the associated eigenvalue problem. Pair correlations in the magnetic Josephson junction are obtained from the Green's function formalism for a superconductor. This formalism is applied to Josephson junctions composed of discrete and continuous magnetic materials. The differences between representing pair correlations in the time and frequency domain are discussed, as well as the advantages of describing the Gor'kov functions on a log scale rather than the commonly used linear scale, and in a rotating basis as opposed to a static basis. Furthermore, the effects of parameters such as ferromagnetic width, magnetization strength, and band filling will be investigated. Lastly, we compare results in the clean limit with known results in the diffusive regime.

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Stefferson, Michael W. "Dynamics of Crowded and Active Biological Systems". Thesis, University of Colorado at Boulder, 2018. http://pqdtopen.proquest.com/#viewpdf?dispub=10823834.

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Interactions between particles and their environment can alter the dynamics of biological systems. In crowded media like the cell, interactions with obstacles can introduce anomalous subdiffusion. Active matter systems, e.g. , bacterial swarms, are nonequilibrium fluids where interparticle interactions and activity cause collective motion and dynamical phases. In this thesis, I discuss my advances in the fields of crowded media and active matter. For crowded media, I studied the effects of soft obstacles and bound mobility on tracer diffusion using a lattice Monte Carlo model. I characterized how bound motion can minimize the effects of hindered anomalous diffusion and obstacle percolation, which has implications for protein movement and interactions in cells. I extended the analysis of binding and bound motion to study the effects of transport across biofilters like the nuclear pore complex (NPC). Using a minimal model, I made predictions on the selectivity of the NPC in terms of physical parameters. Finally, I looked at active matter systems. Using dynamical density functional theory, I studied the temporal evolution of a self-propelled needle system. I mapped out a dynamical phase diagram and discuss the connection between a banding instability and microscopic interactions.

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Kremeyer, Kevin P. 1968. "Experimental and computational investigations of binary solidification". Diss., The University of Arizona, 1997. http://hdl.handle.net/10150/289267.

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The topic of this dissertation is the solidification of a binary melt. The investigation is separated into three portions: An experimental investigation on the NH₄Cl--H₂O system; the development of a Cellular Automata code; and the development of a pair of coupled partial differential equations governing the evolution of an array of dendrites. Any necessary concepts are reviewed in the introduction. The experimental investigation focuses on the morphological transition from "slow" <100> dendrites to "fast" <111> dendrites. It is shown how the very complicated structures occurring during the transition actually have a simple explanation. The "slow-to-fast" transition has been previously investigated in the literature, and the relationships obtained in those studies can not account for the data collected in the present study. When "slow" dendrites are cooled into the "fast" regime, a curious stagnation of growth has also been observed. Additionally, two mechanisms are proposed as possible contributions to the order-of-magnitude jump in speed at the slow-to-fast transition. One mechanism is that of a "herringbone structure", and the other is that of a vortical fluid flow occurring at the tip of the dendrite. A relationship is also found which further indicates the importance of fluid flow. The cellular automata model developed in this dissertation has proven to be a valuable tool in gaining insight into the solidification process. The simulated growth is governed predominantly by the diffusion of solute and the Gibbs-Thomson effect. Solutal diffusion, is accurately treated, diffusing differently through liquid than through solid. The interface curvature is approximated using a template method, into which crystalline anisotropy has also been introduced. Several features were added to explore interface kinetics, solute partitioning, and fluid flow due to shrinkage. Simulations on a 100 x 100 system typically required less than a minute on a workstation, and only qualitative agreement with the experiments was sought. The partial differential equations for the evolution of a growing array of dendrites are derived taking into account only diffusion. It is explicitly shown how the non-conservative equations conserve all of the material in the solidifying system.

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Hutzel, William D. "Particle-Hole Symmetry Breaking in the Fractional Quantum Hall Effect at nu = 5/2". Thesis, California State University, Long Beach, 2018. http://pqdtopen.proquest.com/#viewpdf?dispub=10841528.

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The fractional quantum Hall effect (FQHE) in the half-filled second Landau level (filling factor ν = 5/2) offers new insights into the physics of exotic emergent quasi-particles. The FQHE is due to the collective interactions of electrons confined to two-dimensions, cooled to sub-Kelvin temperatures, and subjected to a strong perpendicular magnetic field. Under these conditions a quantum liquid forms displaying quantized plateaus in the Hall resistance and chiral edge flow. The leading candidate description for the FQHE at 5/2 is provided by the Moore-Read Pfaffian state which supports non-Abelian anyonic low-energy excitations with potential applications in fault-tolerant quantum computation schemes. The Moore-Read Pfaffian is the exact zero-energy ground state of a particular three-body Hamiltonian and explicitly breaks particle-hole symmetry. In this thesis we investigate the role of two and three body interaction terms in the Hamiltonian and the role of particle hole symmetry (PHS) breaking at ν = 5/2. We start with a PHS two body Hamiltonian (H₂) that produces an exact ground state that is nearly identical with the Moore-Read Pfaffian and construct a Hamiltonian H(α) = (1 – α)H₃ + α H₂ that tunes continuously between H₃ and H₂. We find that the ground states, and low-energy excitations, of H₂ and H₃ are in one-to-one correspondence and remain adiabatically connected indicating they are part of the same universality class and describe the same physics in the thermodynamic limit. In addition, evidently three body PHS breaking interactions are not a crucial ingredient to realize the FQHE at 5/2 and the non-Abelian quasiparticle excitations.

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Majidi, Muhammad Aziz. "Computational Studies of Ferromagnetism in Strongly Correlated Electronic Systems". University of Cincinnati / OhioLINK, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1148320220.

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Lukashev, Pavel. "Crystal and Electronic Structure of Copper Sulfides". Case Western Reserve University School of Graduate Studies / OhioLINK, 2007. http://rave.ohiolink.edu/etdc/view?acc_num=case1164213394.

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Weinberg, Jonathan David 1966. "Geometrical and computational modelling of grain boundaries in aluminum". Thesis, The University of Arizona, 1991. http://hdl.handle.net/10150/277888.

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This study presents an integrated approach using experimental high resolution electron microscopy, computer simulations and theoretical analysis, to provide a thorough atomic level investigation of grain boundaries. Examined here, are specific cases of pure aluminum grain boundaries. Energy calculations for the Sigma3 perfect twin, in a range of linear translational states, show that both the shape and location of the interfacial surface are important considerations.

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Igram, Dale J. "Computational Modeling and Characterization of Amorphous Materials". Ohio University / OhioLINK, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1564347980986716.

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Swoger, Maxx Ryan. "Computational Investigation of Material and Dynamic Properties of Microtubules". University of Akron / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=akron1532108320185937.

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Khosravi, Khorashad Larousse. "Theoretical and Computational Study of Optical Properties of Complex Plasmonic Structures". Ohio University / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou150834414639462.

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Lima, Filipe Camargo Dalmatti Alves. "Modelagem ab initio da interação proteína-carboidrato". Universidade de São Paulo, 2010. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-21102010-110913/.

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A Frutalina é uma proteína tetramérica ligante de carboidratos obtida através de sementes Artocarpus incisa. Os interesses biomédicos da Frutalina estão em sua alta afnidade de ligação por carboidratos presentes em algumas células tumorais específicas. Até agora, nenhum estudo teórico computacional foi realizado para investigar as características de ligação da Frutalina. Neste trabalho, através de um estudo multidisciplinar, investigamos as propriedades de ligação e óticas da Frutalina com carboidratos. Utilizamos um modelo-corte teórico, considerando apenas o sítio ativo de ligação com o carboidrato construído com o auxílio de docking molecular e mecânica molecular clássica. As energias de ligação são obtidas através de uma abordagem quântica ab initio all electron, dentro da Teoria do Funcional da Densidade (DFT), no espaço recíproco que combina o método Projector Augmented Waves (PAW) e a dinâmica molecular de Car-Parrinello (CP). Uma metodologia Hartree-Fock (HF) semi-empírica é utilizada para obter as propriedades óticas. A investigação deste problema muito complexo pode ser dividido em seis etapas principais: a) estudamos as propriedades estruturais da proteína para avaliar a sua mobilidade e escolhemos um conjunto de dados de raios-X para descrever o sistema; b) aplicamos a técnica de docking molecular para ligar quatro carboidratos ( alfa-metil-D-galactose, beta-D-galactose, O1-metil-manose e alfa-metil-D-glucopiranose) na proteína; c) otimizamos a geometria do sistema lectina-carboidrato utilizando mecânica molecular clássica; d) criamos o modelo-corte ; e) investigamos as propriedades óticas utilizando HF; f) estudamos as propriedades eletrônicas do sistema proteína-carboidrato e calculamos energias de ligação através do cálculo DFT. O modelo aqui proposto, além de apresentar uma adequada concordância com dados experimentais, abre a possibilidade de investigar propriedades eletrônicas através de uma abordagem quântica estado da arte na área de estrutura eletrônica.
Frutalin is a tetrameric carbohydrate-binding protein obtained from breadfruit seeds. Biomedical interest on Frutalin comes from the high afinity exhibited by these molecules toward carbohydrates expressed by specific tumor cells. So far, no theoretical computational studies have been carried out to investigate the binding characteristics of frutalin, which is probably due to the large number of atoms that should be considered for in silicon calculations. We investigate the binding of frutalin and optical properties with specific carbohydrate molecules using a theoretical cutmodel considering only the carbohydrate binding site. This model has been constructed with the aid of molecular docking and classical molecular mechanics. We use the ab initio all electron reciprocal space Projector Augmented Waves (PAW) method and the Car-Parrinello scheme as embodied in the CP-PAW code to obtain the binding energies. To evaluate the optical properties, we employed the Hartree-Fock Semi-empirical ZINDO method from the Materials Studio 4.0 computational package. The investigation of this very complex problem can be divided into 6 main steps. Firstly, we study the structural properties of the protein to evaluate its mobility and we choose a x-ray data to describe reliably the system. In the second step, we performed molecular docking to link up four carbohydrates (alpha-methyl-D-galactoside, beta-D-galactoside, O1-methyl-mannose and methyl-alpha-D-glucopyranoside) in the protein. We optimize the geometry of the system lectin-carbohydrate using molecular mechanics in the third step. In the fourth step, we created the cutmodel based on the final geometries obtained in the previous step. In the fifth and sixth steps we investigate the quantum interaction of the protein with each carbohydrate. Our theoretical results are compared with available measurements in each step. The study of the interaction between the active binding site and carbohydrates allows us to demonstrate that our methodology is well suited to predict the electronic properties of the system.

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Mclaughlin, Keith. "Development of Improved Models for Gas Sorption Simulation". Scholar Commons, 2013. http://scholarcommons.usf.edu/etd/4916.

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Computational chemistry offers one the ability to develop a better understanding of the complex physical and chemical interactions that are fundamental to macro- and mesoscopic processes that are seen in laboratory experiments, industrial processes, and ordinary, everyday life. For many systems, the physics of interest occur at the molecular or atomistic levels, and in these cases, computational modeling and two well refined simulation techniques become invaluable: Monte Carlo (MC) and molecular dynamics (MD). In this work, two well established problems were tackled. First, models and potentials for various gas molecules were produced and refined from first principles. These models, although based on work done previously by Belof et al., are novel due to the inclusion of many-body van der Waals interactions, advanced r-12 repulsion combining rules for treating unlike intra- and intermolecular interactions, and highly-efficient treatment of induction interactions. Second, a multitude of models were developed and countless MD simulations were performed in order to describe and understand the giant frictional anisotropy of d-AlCoNi, first observed by Park et al. in 2005.

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Souza, Saulo Soares de. "Análise de modelos de defeitos dipolares no espinélio Mg Al2 O4 através da técnica de simulação computacional estática". Universidade de São Paulo, 1999. http://www.teses.usp.br/teses/disponiveis/43/43133/tde-17122013-142358/.

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Estudamos os processos de formação e de agregação de defeitos dipolares no LiF dopado com Mg POT.2+, nos haletos alcalinos KCI, KBr e KI dopados com Ge POT.2+, Ga POT.+ e Sn POT.2+ e no espinélio (MgAl IND.2 O IND.4) dopado com Cr POT.2+, Cr POT.3+, Co POT.2+, Co POT.3+, Mn POT.2+, Mn POT.3+, Fe POT.2+ e Fe POT.3+ através da técnica de simulação computacional estática. A técnica consiste em calcular a energia dos defeitos segundo uma metodologia muito bem sucedida incorporada nos programas Hades II e Gulp. Os resultados obtidos no estudo do LiF: Mg POT.2+ indicam que os trimeros são obtidos mediante a agregação de três dipolos isolados não havendo uma fase intermediária de dimerização. A energia obtida para a reorientação de um dipolo impureza - vacância (I - V) foi de 0,864eV enquanto que para o modelo impureza - intersticial (I - I) foi de 0,66IeV indicando uma possível coexistência dos dois tipos de defeitos. Analisamos os cristais KBr, KCI e KI dopados com as impurezas Ga POT.+ Ge POT.2+ e Sn POT.2+ e, a partir da energia de ligação dos agregados de defeitos dipolares, verificamos que os dimeros I - V são preferencialmente formado nos casos KBr:Sn POT.2+, KCI:Sn POT.2+ e KCI:Ge POT.2+. Os resultados obtidos para o Ga POT.+ indicam que não ocorre um deslocamento \"off - centre\". Analisando o espinélio MgAl POT.2 O POT.4 verificamos que a não estequiometria presente nas amostras artificiais é determinada pela substituição do Mg POT.2+ pelo Al POT.3+ e que a possibilidade da troca entre os sítios provoca no material normal um comportamento similar ao do espinélio invertido. As impurezas Cr POT.3+, Co POT.3+ e Mn POT.3+ ocupam preferencialmente os sítios octaédricos em substituição ao Al3+. Por outro lado, observamos que no caso do ferro os íons F e2+ ocupam preferencialmente os sítios tetraédricos podendo também ocupar sítios octaédricos e que os íons Fe3+, em sítios octaédricos, seriam provenientes da oxidação do Fe2+ que já estaria ocupando este sítio. A partir do comportamento dos defeitos, gerados pela inserção das impurezas, verificamos que, ao menos, dois dipolos podem ser formados nos espinélios. Comparando os cálculos efetuados com os resultados de Corrente de Despolarização Termicamente Estimulada (CDTE) concluímos que o dipolo formado pelo par [Mg POT.2+]Al POT.3+ O POT.- seria responsável por uma banda de CDTE em 160K, que não se modifica nem com tratamentos térmicos nem com a irradiação, e que o dipolo [Fe POT.2+] Al POT.3+ O POT.- seria responsável por um pico em 260K que é favorecido pela irradiação da amostra.
Computer modelling methods, based on the lattice energy minimisation, have been used to study the possibility of dipolar defect configuration in LiF:Mg2+, KCI, KBr and KI doped with Ge2+, Sn2+ and MgAl2O4. spinels doped with Cr2+, Cr3+, Co2+, Co3+, Mn2+, Mn3+, Fe2+ and Fe3+. Calculations have been carried out using standard defect simulation procedures, programmed in the GULP and HADES programs. In the case of LiF:Mg2+ the activation energy 0,661 e V fur impurity-interstitial (I-I) and 0,864eV for impurity-vacancy (I-V) dipoles are near enough to consider the possible coexistence of both. It was also shown that three dipoles form a trimer without the occurrence of an intermediary dimer. The results for KCl, KBr and KI indicate that I-V dimers are more stable than single dipoles in KBr:Sn2+, KCJ:Sn2 + and KCJ:Ge2+ and that there is no Ga+ off-centre displacement. MgAl2O4 spinels present intrinsic defects originate from cation antisite disorder due to partial interchange of the positions of Mg2+ and Al3+. It was a1so found that the probability of Al3+ replacing Mg2+ is higher than the inverse process. The results of the simulation studies indicate that the configuration energy is lower for Al3+ being replaced by the trivalent impurities Cr3+, Co3+ and Mn3+ than for the replacement of Al3+ and Mg2+ by the divalent impurities Cr2+, Co2+ and Mn2+. It was a1so verified that Fe2+ may occupy both tetrahedral and octahedral sites. The observed Fe3+ in octahedral sites are provided by the oxidation of Fe2- in these positions. Following the behaviour of the defects in MgAl204 spinels, two types of dipoles may occur. Thermally Stimulated Depolarisation Current (TSDC) curves show two dipolar bands at 160K and 260K The 160K band is affected neither by heat treatments nor irradiation and the 260K band is favoured by the irradiation of the samples. In comparison with the TSDC results the two observed dipolar bands may be attributed to the dipoles [Mg2+]Al3+ - O- and [Fe2+]Al3+ -O- respectively.

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Wang, Dawei. "AN EXCITONIC APPROACH TO THE ULTRAFAST OPTICAL RESPONSE OF SEMICONDUCTOR NANO-STRUCTURES". Thesis, Kingston, Ont. : [s.n.], 2008. http://hdl.handle.net/1974/1593.

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Mithen, James Patrick. "Molecular dynamics simulations of the equilibrium dynamics of non-ideal plasmas". Thesis, University of Oxford, 2012. http://ora.ox.ac.uk/objects/uuid:3bae84f9-530d-43da-ad7e-bb9a1784cd1d.

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Molecular dynamics (MD) simulations are used to compute the equilibrium dynamics of a single component fluid with Yukawa interaction potential v(r) = (Ze)^2 exp(−r/λs )/4π eps_0 r. This system, which is known as the Yukawa one-component plasma (YOCP), represents a simplified description of a non-ideal plasma consisting of ions, charge Ze, and electrons. For finite screening lengths λs, the MD results are used to investigate the domain of validity of the hydrodynamic description, i.e., the description given by the Navier-Stokes equations. The way in which this domain depends on the thermodynamic conditions of the YOCP, as well as the strength and range of the interactions, is determined. Remarkably, it is found that the domain of validity is completely determined by the range of the interactions (i.e., λs); this alone determines the maximum wave number k_max at which the hydrodynamic description is applicable. The dynamics of the YOCP at wavevectors beyond k_max are then investigated; these are shown to be in striking agreement with a simple and well known generalisation of the Navier-Stokes equations. In the extreme case of the Coulomb interaction potential (λs = ∞), the very existence of a hydrodynamic description is a known but unsolved problem [Baus & Hansen, 1980]. For this important special case, known as the one-component plasma (OCP), it is shown that the ordinary hydrodynamic description is never valid. Since the OCP is the prototypical system representing a non-ideal plasma, a number of different approaches for modelling its dynamics have been formulated previously. By computing the relevant quantities with MD, the applicability of a number of models proposed in the literature is examined for the first time.

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Agrawal, Anupriya. "Computational Study of Vanadate and Bulk Metallic Glasses". The Ohio State University, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=osu1345536954.

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Silberstein, Hont Markus. "Modeling the Effects of Strain in Multiferroic Manganese Perovskites". Thesis, KTH, Materialfysik, MF, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-169584.

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The effects of strain on the magnetic phases in perovskites are of interest in the highly active research field of multiferroics. A Monte Carlo program is written to investigate the influence of strain on the low– temperature magnetic phase diagram of the manganese perovskites, RMnO3, where R is a cation in the lanthanide series. A Metropolis simulation scheme is implemented together with parallel tempering to perform computations in a two–dimensional geometry using a conventional nearest–neighbor and next–nearest–neighbor Heisenberg Hamiltonian, extended to include spin–lattice couplings and single–ion anisotropies. The latter two are important to account for structural distortions such as octahedral tilting and the Jahn–Teller effect. It is shown that even weak single–ion anisotropies render incommensurability in the otherwise structurally commensurate E–type ordering, and that the Dzyaloshinskii–Moriya interaction, in combination with single–ion anisotropies, is crucial for the stabilization of previously experimentally observed incommensurate spin spirals. Simulations performed to account for strain in the crystallographic ab–plane show that tensile strain may improve stability of E–type ordering for R elements with small atomic radii and that compressive strain drives the magnetic ordering toward the incommensurate spiral states.
Spänningsinverkan på de magnetiska faserna i perovskiter är av intresse inom den just nu högaktiva forskningen om multiferroiska material. Ett Monte Carlo-program har skrivits för att undersöka effekterna av spän- ning på de magnetiska lågtemperaturfaserna i multiferroiska manganitpe- rovskiter, RMnO3, där R är en katjon i lantanoidserien. En kombination av Metropolisalgoritmen och parallelltemperering har använts för att utföra beräkningar i tvådimensionell geometri med en konventionell Heisenberghamiltonian, utökad till att även inkludera spinn–gitterkopplingar och enkeljonsanisotropier. De senare har visats vara viktiga för att ta i beaktande den strukturella distortion i materialet som följer av t.ex. syreoktahederförskjutning och Jahn–Tellereffekten. Det visas att även svaga anisotropier orsakar inkommensurabilitet i den i övrigt kommensurabla E–typsfasen, och att Dzyaloshinskii-Moriyainteraktionen, i kombination med anisotropitermerna, är avgörande för att kunna stabilisera de sedan tidigare experimentellt bekräftade inkommensurabla spinnspiralsfaserna. Simuleringar som modellerar spänning i materialets kristallografiska ab–plan visar att dragspänning kan förbättra stabiliteten hos E–typsfasen för R–atomer med liten radie och att tryckspänning leder den magnetiska ordningen mot inkommensurabla spiraltillstånd.

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Patra, Abhirup. "Surface properties, adsorption, and phase transitions with a dispersion-corrected density functional". Diss., Temple University Libraries, 2018. http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/516784.

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Physics
Ph.D.
Understanding the “incomprehensible” world of materials is the biggest challenge to the materials science community. To access the properties of the materials and to utilize them for positive changes in the world are of great interest. Often scientists use approximate theories to get legitimate answers to the problems. Density functional theory (DFT) has emerged as one of the successful and powerful predictive methods in this regard. The accuracy of DFT relies on the approximate form of the exchange-correlation (EXC) functional. The most complicated form of this functional can be as accurate as more complicated and computationally robust method like Quantum Monte Carlo (QMC), Random Phase Approximation (RPA). Two newest meta-GGAs, SCAN and SCAN+rVV10 are among those functionals. Instantaneous charge fluctuation between any two objects gives rise to the van der Waals (vdW) interactions (often termed as dispersion interactions). It is a purely correlation effect of the interacting electrons and thus non-local in nature. Despite its small magnitude it plays a very important role in many systems such as weakly bound rare-gas dimers, molecular crystals, and molecule-surface interaction. The traditional semi-local functionals can not describe the non-local of vdW interactions; only short- and intermediate-range of the vdW are accounted for in these functionals. In this thesis we investigate the effect of the weak vdW interactions in surface properties, rare-gas dimers and how it can be captured seamlessly within the semi-local density functional approximation. We have used summed-up vdW series within the spherical-shell approximation to develop a new vdW correction to the meta-GGA-MS2 functional. This method has been utilized to calculate binding energy and equilibrium binding distance of different homo- and hetero-dimers and we found that this method systematically improves the MGGA-MS2 results with a very good agreement with the experimental data. The binding energy curves are plotted using this MGGA-MS2, MGGA-MS2-vdW and two other popular vdW-corrected functionals PBE-D2, vdW-DF2. From these plots it is clear that our summed-up vdW series captures the long-range part of the binding energy curve via C6, C8, and, C10 coefficients. The clean metallic surface properties such as surface energy, work functions are important and often play a crucial role in many catalytic reactions. The weak dispersion interactions present between the surfaces has significant effect on these properties. We used LDA, PBE, PBSEsol, SCAN and SCAN+rVV10 to compute the clean metallic surface properties. The SCAN+rVV10 seamlessly captures different ranges of the vdW interactions at the surface and predicts very accurate values of surface energy ( ) , and work function (𝞥) and inter-layer relaxations (𝞭%). Our conclusion is adding non-local vdW correction to a good semi-local density functional such as SCAN is necessary in order to predict the weak attractive vdW forces at the metallic surface. The SCAN+rVV10 has also been employed to study the hydrogen evolution reaction (HER) on 1T-MoS2. We have chosen as a descriptor differential Gibbs free energy (𝚫 GH ) to understand the underlying mechanism of this catalytic reaction. Density functional theory calculations agree with the experimental findings. In the case of layered materials like 1T-MoS2, vdW interactions play an important role in hydrogen binding, that SCAN+rVV10 calculation was able to describe precisely. We have also used SCAN and SCAN+rVV10 functionals to understand bonding of CO on (111) metal surfaces, where many approximations to DFT fail to predict correct adsorption site and adsorption energy. In this case SCAN and SCAN+rVV10 do not show systematic improvements compared to LDA or PBE, rather, both SCAN and SCAN+rVV10 overbind CO more compared to PBE but less compared to the LDA. This overbinding of CO is associated with the incorrect charge transfer from metal to molecule and presumably comes from the density-driven self-interaction error of the functionals. In this thesis we assessed different semi-local functionals to investigate molecule surface systems of 𝞹-conjugated molecules (thiophene, pyridine) adsorbed on Cu(111), Cu(110), Cu(100) surfaces. We find the binding mechanism of these molecules on the metallic surface is mediated by short and intermediate range vdW interactions. Calculated values of binding energies and adsorbed geometries imply that this kind of adsorption falls in the weak chemisorption regime. Structural phase transitions due to applied pressure are very important in materials science. However, pressure induced structural phase transition in early lanthanide elements such as Ce are considered as abnormal first order phase transition. The Ce 𝝰-to-𝝲 isostructural phase transition is one of them. The volume collapse and change of magnetic properties associated with this transition are mediated by the localized f-electron. Semi-local density functionals like LDA, GGA delocalize this f-electron due to the inherent self-interaction error (SIE) of these functionals. We have tested the SCAN functional for this particular problem, and, it was found that the spin-orbit coupling calculations with SCAN not only predicts the correct magnetic ordering of the two phases, but also gives a correct minima for the high-pressure 𝝰-Ce phase and a shoulder for the low-pressure 𝝲-Ce phase.
Temple University--Theses

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Lima, Filipe Camargo Dalmatti Alves. "Interação de moléculas e superfície Au(111)". Universidade de São Paulo, 2015. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-08072015-182719/.

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O estudo de sistemas híbridos compostos por interfaces orgânico/inorgânico, ou sólido/líquido, tem apresentado crescente interesse nas áreas de eletroquímica e nanotecnologia. Além de objetos de pesquisas básicas, estes sistemas apresentam um potencial para inúmeras aplicações, dentre elas: línguas eletrônicas, \\emph{self-assembled monolayers} (SAMs), dispositivos fotovoltáicos, baterias alternativas, carreadores de drogas, entre outras. Em especial, o uso de superfícies de ouro em pesquisas ocorre principalmente por causa da natureza inerte deste material, permitindo explorar uma ampla quantidade de potenciais eletrostáticos que induzem a eletrólise ou reações eletroquímicas em outras superfícies. O estudo de voltametria cíclica em SAMs formadas por cadeias polipeptídicas funcionalizadas com ferroceno vem sendo realizado durante as duas últimas décadas. Recentemente, iniciou-se uma controvertida discussão a respeito do mecanismo de transporte eletrônico entre o centro oxidativo e o eletrodo destes sistemas. Alguns grupos argumentam a favor de tunelamento eletrônico do centro oxidativo, enquanto outros grupos têm proposto uma interação de pares \\emph{elétron-buraco} dos grupos amida dos peptídeos. Além disto, interfaces com sistemas primitivos, como por exemplo a água, ainda são temas de pesquisa correntes de diversos grupos de pesquisa, devido à complexidade dos resultados experimentais reportados. De forma a contribuir com estas discussões correntes na literatura, selecionamos dois problemas distintos utilizando a superfície Au(111) como base comum: i) estudo do mecanismo de transferência de carga de um peptídeo funcionalizado com ferroceno; ii) estudo das propriedades eletrônicas e estruturais da água interagindo com NaCl. Para realizarmos a investigação das propriedades eletrônicas, empregamos a Teoria do Funcional da Densidade no esquema de Kohn-Sham (KS). Para analisar as propriedades dinâmicas e estruturais, foi utilizada também a técnica de dinâmica molecular clássica (MD). A partir de diversos modelos da interação do peptídeo sobre Au(111), investigamos as densidades de estados, cargas de Löwdin e funções de onda de KS. Notamos a presença de estados eletrônicos localizados tanto sobre o ferroceno quanto sobre o ouro, ambos sempre próximos da região da energia de Fermi, em todos os casos propostos. Estes resultados sugerem um tunelamento eletrônico entre sítio do ferroceno e a superfície Au(111) como o mecanismo de transferência eletrônica. Para o caso do sal dissociado em água, investigamos e discutimos a estrutura eletrônica em diversas situações e configurações. Além disto, realizamos um estudo MD, onde observamos que o ordenamento das moléculas de água é bastante sensível à presença da superfície Au(111). Os resultados obtidos apresentam uma visão ampla dos comportamentos eletrônicos e dinâmicos de sistemas envolvendo a superficie Au(111) que discutem questões correntes na literatura.
The study of hybrid interfaces, e.g. organic/inorganic or solid/liquid, have been showing an increasing interest in electrochemistry and nanotechnology. Within this subject, there are basic and applied studies, such as electronic tongues, self-assembled monolayers (SAMs), photovoltaic devices, alternative batteries, drug carriers and others. In special, the preference for gold surface occurs due to its inert nature, allowing the exploration of a wide range of electrostatic potentials which induces electrolysis and chemical reactions in other surfaces. The Cyclic Voltammetry study in Peptide-SAMs modified by ferrocene has been investigated in the literature. In recent years, a controversy on the charge transfer mechanism in biological materials started: at one hand, there are arguments in favor of an electronic tunneling process from the oxidative center to the eletrode; on the other hand, some authors suggest electronic hopping from the amide groups of the peptides, generating an electron-hole pair that ``walks\'\' from the ferrocene to the eletrode. Furthermore, systems with primitive interfaces, such as water, are also subject of current research due to the complexity of the experimental results reported in the literature. Within this scenario, we selected two distinct problems using the surface Au(111): i) the study of charge transfer mechanism using a peptide modified by ferrocene; ii) the study of electronic and structural properties of water interacting with NaCl. In order to obtain the electronic properties, we employed the Density Functional Theory in the Kohn-Sham (KS) scheme. For the structural and dynamics properties, we also used classical molecular dynamics (MD). Based on different models for the ferrocene-peptide/Au(111) interface, we investigate the density of states, Löwdin charges and KS wavefunctions. We notice the presence of localized electronic states on the ferrocene and gold which are close to the Fermi energy in all studied cases. These results suggest an electronic tunneling from the ferrocene site to the surface Au(111) as the mechanism for the charge transfer. In the case of salt dissociated in water, we investigated the electronic properties in several different configurations. Furthermore, in a MD perspective, the orientation of the water molecules presented a high sensitivity for the Au(111) interface. These results represent a wide view of the electronic and dynamic behavior of systems using the surface Au(111) as a common subject.

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26

Goldstein, Garry. "Applications of Many Body Dynamics of Solid State Systems to Quantum Metrology and Computation". Thesis, Harvard University, 2012. http://dissertations.umi.com/gsas.harvard:10555.

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This thesis describes aspects of dynamics of solid state systems which are relevant to quantum metrology and computation. It may be divided into three research directions (parts). For the first part, a new method to enhance precision measurements that makes use of a sensor’s environment to amplify its response to weak external perturbations is described. In this method a “central” spin is used to sense the dynamics of surrounding spins, which are affected by the external perturbations that are being measured. The enhancement in precision is determined by the number of spins that are coupled strongly to the central spin and is resilient to various forms of decoherence. For polarized environments, nearly Heisenberg-limited precision measurements can be achieved. The second part of the thesis focuses on the decoherence of Majorana fermions. Specializing to the experimentally relevant case where each mode interacts with its own bath we present a method to study the effect of external perturbations on these modes. We analyze a generic gapped fermionic environment (bath) interacting via tunneling with individual Majorana modes - components of a qubit. We present examples with both static and dynamic perturbations (noise), and derive a rate of information loss for Majorana memories, that depends on the spectral density of both the noise and the fermionic bath. For the third part of the thesis we discuss vortices in topological superconductors which we model as closed finite systems, each with an odd number of real fermionic modes. We show that even in the presence of many-body interactions, there are always at least two fermionic operators that commute with the Hamiltonian. There is a zero mode corresponding to the total Majorana operator [1] as well as additional linearly independent zero modes, one of which is continuously connected to the Majorana mode in the non-interacting limit. We also show that in the situation where there are two or more well separated vortices their zero modes have non-Abelian Ising statistics under braiding.
Physics

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27

Ronquillo, David Carlos. "Magnetic-Field-Driven Quantum Phase Transitions of the Kitaev Honeycomb Model". The Ohio State University, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=osu1587035230123328.

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28

Karim, Altaf. "Nanoscale modeling of materials : post deposition morphological evolution of fcc metal surfaces". Diss., Manhattan, Kan. : Kansas State University, 2006. http://hdl.handle.net/2097/179.

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29

Guimarães, Jeconias Rocha. "Estudo das propriedades de transporte eletrônico de oligoanilinas e oligotiofenos conectados a eletrodos de ouro". Universidade de São Paulo, 2012. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-07082012-161324/.

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Apresentamos cálculos de estrutura eletrônica de oligotiofenos e oligoanilinas conectados a contatos metálicos. Diversos aglomerados de ouro e acoplamentos com as moléculas orgânicas foram testados. Expressões analíticas para a função de transmissão, de acordo com a teoria de Landauer, foram obtidas por meio de um modelo tight-binding, juntamente com resultados numéricos da teoria do funcional da densidade (DFT). O pacote computacional Gaussian 03 foi empregado para realizar os c_alculos DFT com o funcional híbrido B3LYP. Um conjunto de base misto foi escolhido: LANL2DZ para os átomo de ouro e 6-31G* para os átomos leves S, C, N e H. A geometria das cadeias orgânicas conectadas a eletrodos metálicos depende fortemente do tipo de conexão e fracamente do número de átomos representando o eletrodo. Em nossos modelos o átomo de enxofre conecta-se ao eletrodo nas geometrias bridge e atop. A principal diferença entre estes acoplamentos é uma significativa transferência de elétrons nos oligômeros ligados na forma atop. A redistribuição de carga resulta numa cadeia orgânica carregada positivamente acompanhada por uma mudança estrutural. Oligotiofenos apresentam uma distorção quinoide, enquanto que nas pernigranilinas(PE) sua alternância entre anéis quinoides e aromáticos é invertida. Um campo elétrico externo foi aplicado nos sistemas. A resposta da transmissão eletrônica _e correlacionada com o estado de oxidação das cadeias e acoplamento com os eletrodos. Nos sistemas de leucoesmeraldina (LE) e esmeraldina(EM) conectados de forma atop, o campo elétrico induz a localização dos orbitais de fronteira levando à diminuição da transmitância. Cadeias de LE e EM conectadas de forma bridge e as PE apresentam um aumento na transmissão em função do campo elétrico. Nas cadeias de PE as propriedades são menos dependentes da conexão com o eletrodo. Aplicamos uma tensão nas cadeias orgânicas forçando um alongamento, similarmente ao que acontece nos experimentos de quebra de junção. Cadeias de LE e EM conectadas de forma bridge bem como PE em ambas conexões com os eletrodos, apresentam a mesma dependência do transporte em função do estiramento. O aumento inicial da transmissão é associado à planarização da cadeia, que induz a deslocalização dos orbitais. Entretanto, o subsequente alongamento localiza os orbitais por aumentar os comprimentos de ligação, o que leva a uma baixa transmitância. Cadeias de LE e EM conectadas de forma atop são fracamente afetadas pelo alongamento. Em oligotiofenos nos dois tipos de conexão com os eletrodos, o estiramento provoca uma significativa redução da transmissão. Por este mecanismo, oligômeros mais longos apresentam valores de condutância similares aos mais curtos.
We present electronic structure and transport calculations of oligothiophenes and oligoanilines bonded to metallic contacts. Several gold clusters and couplings to the organic molecule were tested. Analytical expressions for the transmission function, within Landauer theory, were obtained by means of a tight-binding model, along with numerical results from density functional theory (DFT). The software Gaussian 03 was employed to perform DFT calculations with the hybrid functional B3LYP. A mixed basis set was chosen: LANL2DZ for gold atoms and 6-31G* for light atoms S, C, N and H. The geometry of organic chains bonded to metallic electrodes depend strongly on the type of connection with the metallic electrode and weakly on the number of atoms representing the electrode. In our models the sulfur atom connects to the electrodes in either atop or bridge geometries. The main diference between these two couplings is a significant electronic transfer on the atop bonded oligomers. The charge reorganization results in a positively charged organic part accompained by a structural change. Oligothiophenes present a quinoidal distortion, while in pernigranilines the alternation between aromatic and quinoid ring is reversed. An external electric field was applied to the systems. The electronic transmission response is correlated to the oxidation state and coupling to electrodes. On the atop bonded systems leucoemeraldine(LE) and emeraldine (EM), the electric field induces a localization of the frontier orbitals leading to a decreased transmission. Pernigranilines(PE) and bridge-bonded LE and EM present an increase of transmission as a function of the electric field. In the PE chains the properties are less dependent on the connection to the electrodes. We applied a tension on the organic chains by forcing an elongation, similarly to what happens in break-junction experiments. Bridge-bonded LE and EM, as well as PE in both types of connection to electrodes, present the same dependence of transport as function of stress. The initial increasing transmission is associated to a planarization of the chain that induces an orbital delocalization. However, the subsequent elongation localize orbitals by increasing the bond lengths and leads to a low transmission. Atop bonded LE and EM are weakly sensitive to elongation. On oligothiophenes in both types of connection to the electrodes, the stretching induces a significant decrease of transmission. By this mechanism longer oligomers present conductance values similar to small ones.

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Derry, Philip. "Quasiparticle interference in strongly correlated electronic systems". Thesis, University of Oxford, 2017. https://ora.ox.ac.uk/objects/uuid:f487c821-dbbb-4ebe-8b05-c13807379c2c.

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We investigate the manifestation of strong electronic correlations in the quasiparticle interference (QPI), arising from the scattering of conduction electrons from defects and impurities in an otherwise translationally-invariant host. The QPI may be measured experimentally as the Fourier transform of the spatial modulations in the host surface density of states that result, which are mapped using a scanning tunnelling microscope. We calculate the QPI for a range of physically relevant models, demonstrating the effect of strong local electronic correlations arising in systems of magnetic impurities adsorbed on the surface of non-interacting host systems. In the first instance the effect of these magnetic impurities is modelled via the single Anderson impurity model, treated via numerical renormalization group (NRG) calculations. The scattering of conduction electrons, and hence the QPI, demonstrate an array of characteristic signatures of the many-body state formed by the impurity, for example due to the Kondo effect. The effect of multiple impurities on the QPI is also investigated, with a numerically-exact treatment of the system of two Anderson impurities via state-of-the-art NRG calculations. Inter-impurity interactions are found to result in additional scattering channels and additional features in the QPI. The QPI is then investigated for the layered transition metal oxide Sr2RuO4, for which strong interactions in the host conduction electrons give rise to an unconventional triplet superconducting state at T_c ∼ 1.5K. The detailed mechanism for this superconductivity is still unknown, but electron-electron or electron-phonon interactions are believed to play a central role. We simulate the QPI in Sr₂RuO₄, employing an effective parametrized model consisting of three conduction bands derived from the Ru 4d t2g orbitals that takes into account spin orbit coupling and the anisotropy of the Ru t2g orbitals. Signatures of such interactions in the normal state are investigated by comparing these model calculations to experimental results. We also calculate the QPI in the superconducting state, and propose how experimental measurements may provide direct evidence of the anisotropy and symmetry of the superconducting gap, and thus offer insight into the pairing mechanism and the superconducting state.

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31

Alhanash, Mirna. "ELECTRONIC STRUCTURE AND THERMODYNAMIC PROPERTIES OF LI-IONINSERTION IN SULFONAMIDES COMPOUNDS AS ORGANIC HIGH-ENERGY DENSITY CATHODES". Thesis, Uppsala universitet, Materialteori, 2021. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-453411.

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The world’s ever-growing energy demand has evoked great interest in exploring renewable energy sources along with sustainable energy storage systems. While inorganic physics of rocking chair mechanism used in Li-ion battery have proven to provide high energy density and high performance, there are problems yet to be overcome in terms of sustainability and recyclability. This is why research in organic batteries has been on the rise, yet the diversity of organic battery frameworks remains limited and requires overcoming multiple obstacles that restrain the performance of an all-organic battery system. A recent advance in the design of organic electrode material by Wang et al. has shown the possibility of a new stable and tunable class of conjugated sulfonamides (CSA) with an experimental voltage range between 2.85V and 3.45V [5]. A theoretical approach to study these organic materials is taken in this thesis research where the effects of such compounds on the redox potential, physics of ion insertion, and other thermodynamical properties are examined. Density Functional Theory (DFT) is employed in this investigation along with an evolutionary algorithm to generate information about the crystal structure of mentioned systems, their density of states (DOS), and charge distribution in pristine form and after lithiation. Quinone systems with oxygen groups were investigated in a previous research project that complements this thesis which looks into a quinone system with sulfonamide compounds where a comparison between the two could offer more understanding of the electrochemistry of such systems for their application in batteries as high performing organic cathode materials on a par with other inorganic materials.

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Wright, Christopher James. "Theoretical studies of underscreened Kondo physics in quantum dots". Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:62207edb-af3a-4340-a6f2-5264b1374a41.

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We study correlated two-level quantum impurity models coupled to a metallic conduction band in the hope of gaining insight into the physics of nanoscale quantum dot systems. We focus on the possibility of formation of a spin-1 impurity local moment which, on coupling to the band, generates an underscreened (USC) singular Fermi liquid state. By employing physical arguments and the numerical renormalization group (NRG) technique, we analyse such systems in detail examining in particular both the thermodynamic and dynamic properties, including the differential conductance. The quantum phase transitions occurring between the USC phase and a more ordinary Fermi liquid (FL) phase are analysed in detail. They are generically found to be of Kosterlitz-Thouless type; exceptions occur along lines of high symmetry where first-order transitions are found. A `Friedel-Luttinger sum rule' is derived and, together with a generalization of Luttinger's theorem to the USC phase, is used to obtain general results for the $T=0$ zero-bias conductance --- it is expressed solely in terms of the number of electrons present on the impurity and applicable in both the USC and FL phases. Relatedly, dynamical signatures of the quantum phase transition show two broad classes of behaviour corresponding to the collapse of either a resonance or antiresonance in the single-particle density of states. Evidence of both of these behaviours is seen in experimental devices. We study also the effect of a local magnetic field on both single- and two-level quantum impurities. In the former case we attempt to resolve some points of contention that remain in the literature. Specifically we show that the position of the maximum in the spin resolved density of states (and related peaks in the differential conductance) is not linear in the applied field, showing a more complicated form than a simple `Zeeman splitting'. The analytic result for the low-field asymptote is recovered. For two-level impurities we illustrate the manner in which the USC state is destroyed: due to two cancelling effects an abrupt change in the zero-bias conductance does not occur as one might expect. Comparison with experiment is made in both cases and used to interpret experimental findings in a manner contrary to previous suggestions. We find that experiments are very rarely in the limit of strong impurity-host coupling. Further, features in the differential conductance as a function of bias voltage should not be simply interpreted in terms of isolated quantum dot states. The many-body nature of such systems is crucially important to their observed properties.

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Srepusharawoot, Pornjuk. "Computational Studies of Hydrogen Storage Materials : Physisorbed and Chemisorbed Systems". Doctoral thesis, Uppsala universitet, Materialteori, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-132875.

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This thesis deals with first-principles calculations based on density functional theory to investigate hydrogen storage related properties in various high-surface area materials and the ground state crystal structures in alkaline earth dicarbide systems. High-surface area materials have been shown to be very promising for hydrogen storage applications owing to them containing numerous hydrogen adsorption sites and good kinetics for adsorption/desorption. However, one disadvantage of these materials is their very weak interaction with adsorbed hydrogen molecules. Hence, for any feasible applications, the hydrogen interaction energy of these materials must be enhanced. In metal organic frameworks, approaches for improving the hydrogen interaction energy are opening the metal oxide cluster and decorating hydrogen attracting metals, e.g. Li, at the adsorption sites of the host. In covalent organic framework-1, the effects of the H2-H2 interaction are also found to play a significant role for enhancing the hydrogen adsorption energy. Moreover, ab initio molecular dynamics simulations reveal that hydrogen molecules can be trapped in the host material due to the blockage from adjacent adsorbed hydrogen molecules. In light metal hydride systems, hydrogen ions play two different roles, namely they can behave as "promoter" and "inhibitor" of Li diffusion in lithium imide and lithium amide, respectively. By studying thermodynamics of Li+ and proton diffusions in the mixture between lithium amide and lithium hydride, it was found that Li+ and proton diffusions inside lithium amide are more favorable than those between lithium amide and lithium hydride. Finally, our results show that the ground state configuration of BeC2 and MgC2 consists of five-membered carbon rings connected through a carbon atom forming an infinitely repeated chain surrounded by Be/Mg ions, whereas the stable crystal structure of the CaC2, SrC2 and BaC2 is the chain type structure, commonly found in the alkaline earth dicarbide systems.
Felaktigt tryckt som Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 712

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Orlof, Anna. "Quantum scattering and interaction in graphene structures". Doctoral thesis, Linköpings universitet, Matematik och tillämpad matematik, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-136093.

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Since its isolation in 2004, that resulted in the Nobel Prize award in 2010, graphene has been the object of an intense interest, due to its novel physics and possible applications in electronic devices. Graphene has many properties that differ it from usual semiconductors, for example its low-energy electrons behave like massless particles. To exploit the full potential of this material, one first needs to investigate its fundamental properties that depend on shape, number of layers, defects and interaction. The goal of this thesis is to perform such an investigation. In paper I, we study electronic transport in monolayer and bilayer graphene nanoribbons with single and many short-range defects, focusing on the role of the edge termination (zigzag vs armchair). Within the discrete tight-binding model, we perform an-alytical analysis of the scattering on a single defect and combine it with the numerical calculations based on the Recursive Green's Function technique for many defects. We find that conductivity of zigzag nanoribbons is practically insensitive to defects situated close to the edges. In contrast, armchair nanoribbons are strongly affected by such defects, even in small concentration. When the concentration of the defects increases, the difference between different edge terminations disappears. This behaviour is related to the effective boundary condition at the edges, which respectively does not and does couple valleys for zigzag and armchair ribbons. We also study the Fano resonances. In the second paper we consider electron-electron interaction in graphene quantum dots defined by external electrostatic potential and a high magnetic field. The interaction is introduced on the semi-classical level within the Thomas Fermi approximation and results in compressible strips, visible in the potential profile. We numerically solve the Dirac equation for our quantum dot and demonstrate that compressible strips lead to the appearance of plateaus in the electron energies as a function of the magnetic field. This analysis is complemented by the last paper (VI) covering a general error estimation of eigenvalues for unbounded linear operators, which can be used for the energy spectrum of the quantum dot considered in paper II. We show that an error estimate for the approximate eigenvalues can be obtained by evaluating the residual for an approximate eigenpair. The interpolation scheme is selected in such a way that the residual can be evaluated analytically. In the papers III, IV and V, we focus on the scattering on ultra-low long-range potentials in graphene nanoribbons. Within the continuous Dirac model, we perform analytical analysis and show that, considering scattering of not only the propagating modes but also a few extended modes, we can predict the appearance of the trapped mode with an energy eigenvalue close to one of the thresholds in the continuous spectrum. We prove that trapped modes do not appear outside the threshold, provided the potential is sufficiently small. The approach to the problem is different for zigzag vs armchair nanoribbons as the related systems are non-elliptic and elliptic respectively; however the resulting condition for the existence of the trapped mode is analogous in both cases.
Sedan isoleringen av grafen 2004, vilket belönades med Nobelpriset 2010, har intresset för grafen varit väldigt stort på grund av dess nya fysikaliska egenskaper med möjliga tillämpningar i elektronisk apparatur. Grafen har många egenskaper som skiljer sig från vanliga halvledare, exempelvis dess lågenergi-elektroner som beter sig som masslösa partiklar. För att kunna utnyttja dess fulla potential måste vi först undersöka vissa grundläggande egenskaper vilka beror på dess form, antal lager, defekter och interaktion. Målet med denna avhandling är att genomföra sådana undersökningar. I den första artikeln studerar vi elektrontransporter i monolager- och multilagergrafennanoband med en eller flera kortdistansdefekter, och fokuserar på inverkan av randstrukturen (zigzag vs armchair), härefter kallade zigzag-nanomband respektive armchair-nanoband. Vi upptäcker att ledningsförmågan hos zigzag-nanoband är praktiskt taget okänslig för defekter som ligger nära kanten, i skarp kontrast till armchairnanoband som påverkas starkt av sådana defekter även i små koncentrationer. När defektkoncentrationen ökar så försvinner skillnaden mellan de två randstrukturerna. Vi studerar också Fanoresonanser. I den andra artikeln betraktar vi elektron-elektron interaktion i grafen-kvantprickar som definieras genom en extern elektrostatisk potential med ett starkt magnetfält. Interaktionen visar sig i kompressibla band (compressible strips) i potentialfunktionens profil. Vi visar att kompressibla band manifesteras i uppkomsten av platåer i elektronenergierna som en funktion av det magnetiska fältet. Denna analys kompletteras i den sista artikeln (VI), vilken presenterar en allmän feluppskattning för egenvärden till linjära operatorer, och kan användas för energispektrumav kvantprickar betraktade i artikel II. I artiklarna III, IV och V fokuserar vi på spridning på ultra-låg långdistanspotential i grafennanoband. Vi utför en teoretisk analys av spridningsproblemet och betraktar de framåtskridande vågor, och dessutom några utökade vågor. Vi visar att analysen låter oss förutsäga förekomsten av fångade tillstånd inom ett specifikt energiintervall förutsatt att potentialen är tillräckligt liten.

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35

Aeberhard, Philippe C. "Computational modelling of structure and dynamics in lightweight hydrides". Thesis, University of Oxford, 2012. http://ora.ox.ac.uk/objects/uuid:bfaf28b1-da03-4ce9-8577-5e8c18eb05ae.

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Hydrogen storage in lightweight hydrides continues to attract significant interest as the lack of a safe and efficient storage of hydrogen remains the major technological barrier to the widespread use of hydrogen as a fuel. The metal borohydrides Ca(BH₄)₂ and LiBH₄ form the subject of this thesis; three aspects of considerable academic interest were investigated by density functional theory (DFT) and molecular dynamics (MD) modelling. (i) High-pressure crystal structures of Ca(BH₄)₂ were predicted from a structural analogy between metal borohydrides and isoelectronic metal oxides. The structural stability of hydrogen storage materials under high pressure is an important aspect, as high-pressure polymorphs may provide structures with better hydrogen desorption properties. The isoelectronic analogue of Ca(BH₄)₂ is TiO₂, and structural equivalents of Ca(BH₄)₂ in the baddeleyite, columbite and cotunnite structures of TiO₂ were found to be stable at elevated pressure. Thermodynamic stability was evaluated by computing the Gibbs energy with respect to pressure and temperature. The pressure-dependence of the Helmholtz energy was determined to described a third-order Birch-Murnaghan equation of state, and the harmonic approximation was used to compute the vibrational energy levels and the Helmholtz energy as a function of temperature. The proposed structures are consistent with reports of two hitherto unidentified high-pressure phases observed experimentally. (ii) The disordered structure of the high-temperature phase of LiBH4 was studied by ab initio molecular dynamics (MD) at temperatures ranging from 200-535 K. It was found that the model emerging from analysis of the MD simulations properly accounts for dynamical disorder and fundamentally differs from the published experimental and theoretical structures. The validity of the MD model was corroborated by comparison of calculated pair distribution functions, vibrational spectra and a crystallographic model with neutron diffraction data; good agreement was found. A reassignment of the space group from P63mc to P63/mmc is proposed based on evidence for additional symmetry from MD simulations. (iii) Finally, a new MD-based method was developed to simulate fast ionic diffusion in LiBH₄. The colour diffusion algorithm - a nonequilibrium molecular dynamics method originally developed for the study of model fluids - was adapted and applied to self-diffusion of atoms in a solid for the first time. Calculated diffusion coefficients agreed very well with published measurements, and diffusion pathways that include collective particle effects were determined directly from the simulation results, thereby opening up a promising and efficient new method for the study of phenomena such as superionic conduction.

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Santos, Samuel Silva dos. "Caracterização estrutural e eletrônica de impurezas de hidrogênio em MgO". Universidade de São Paulo, 2013. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-27112014-150255/.

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Neste trabalho estudamos as propriedades estruturais e eletrônicas de defeitos e impurezas de hidrogênio em MgO. As investigações foram efetuadas através de simulações computacionais baseadas em métodos de primeiros princípios dentro do formalismo da teoria do funcional da densidade e utilizando o método FPLAPW (Full Potential - Linearized Augmented Plane Wave), implementado no código computacional WIEN2k, dentro do esquema de supercelula, com relaxações iônicas tratadas de modo apropriado. Os defeitos estudados foram as vacâncias de oxigênio e de magnésio e as impurezas de hidrogênio foram simuladas em sitos substitucionais e intersticiais da rede do MgO. Em termos de configurações iônicas, a maioria dos centros de defeito ou de impureza apresentam pequenas relaxações do tipo respiratórias, mantendo a simetria local do sito, com exceção de dois dos centros estudados. O primeiro deles é a vacância de magnésio, no estado de carga neutro, que apresenta uma pequena distorção iônica trigonal. O segundo é a impureza intersticial de hidrogênio, no estado de carga positivo, que apresenta uma grande distorção local na rede, com a impureza se deslocando na direção de um dos dois átomos de oxigênio primeiros vizinhos. Nossos resultados para as energias de formação dos defeitos e impurezas nos permitiu avaliar a estabilidade dos centros, em função dos estados de carga, e prever as posicoes energeticas, no gap do material, dos estados de transicao. Para a impureza substitucional de hidrogenio no stio do oxigenio observamos que o centro no estado de carga positivo é o mais estável para qualquer valor do nível de Fermi, indicando que a impureza substitucional de hidrogênio, no sítio do oxigênio, apresenta caráter doador e o MgO pode ser caracterizado como um material tipo-n. Estas características também foram obtidas para as impurezas intersticiais de hidrogênio, mas nestes casos elas são dependentes da posição do nível de Fermi no gap do MgO.
In this work we report the results of the structural and electronic properties of defects and hydrogen impurities in MgO. The investigations were carried by computational simulations using ab initio methods, based on the density functional theory and the FP-LAPW (Full Potential - Linearized Augmented Plane Wave) method, as implemented in the WIEN2k code, considering the supercell approach and atomic relaxations. The studies comprise the oxygen and vacancies and substitutional and interstitial hydrogen impurities. Almost all defects and impurities keeps the crystalline local symmetry, showing breath mode relaxations. The magnesium vacancy, in the neutral charge state conguration, has a very small trigonal, while one of the hydrogen interstitial impurity, in the positive charge state conguration, has a very large local distortion, where the impurity moves toward one of the oxygen next neighbour atom. We have also investigated the energetic stability of these defects, evaluating the transition states related to each defect center. We nd that the substitutional hydrogen impurity in the oxygen site, in the positive charge state conguration, is the most stable one, independent of the Fermi level energy, showing a donor behaviour. Therefore, this impurity can lead to an n-type MgO material. Those characteristics were also observed for the interstitial hydrogen impurities investigated here, but in those cases the donor behaviour are Fermi level dependent.

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Santos, Ney Sodré dos. "Termodinâmica de primeiros princípios aplicada a ligas de metais de transição". Universidade de São Paulo, 2011. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-26042012-152027/.

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A termodinâmica computacional é uma ferramenta capaz de fornecer informações básicas sobre soluções e concentração de seus constituintes, em um dado sistema complexo a uma certa temperatura e pressão. Nos últimos anos, a união entre a teoria do funcional da densidade e a termodinâmica computacional tem renovado o estudo dos materiais intermetálicos ordenados, uma vez que os cálculos de estrutura eletrônica de primeiros princípios são hoje capazes de proporcionar resultados extremamente precisos para as energias de formação de compostos estequiométricos. Dentro deste contexto, investigamos os diagramas de fases dos sistemas Fe-Al, Mo- Fe, Cr-Al, Fe-Cr, Fe-Cr-Al na estrutura cúbica de corpo centrado utilizando o método Full-Potential Linear Augmented Plane Waves(FP-LAPW) aliado ao Método Variacional de Clusters(CVM) na aproximação do tetraedro irregular. Através do método FP-LAPW determinamos a energia total de configurações cristalinas dos sistemas cúbicos de corpo centrado. Esses valores são utilizados como parâmetros de entrada do CVM para a determinação do potencial termodinâmico do sistema em suas diferentes fases e os correspondentes equilíbrios entre essas fases em função da composição e da temperatura (diagrama de fases). Embora o Fe-Al tenha grande interesse tecnológico, o seu comportamento magnético é bastante complicado. A inclusão de Cr na liga de Fe-Al tem um alto interesse industrial na utilização desta ligas em altas temperaturas, mas o banco de dados referentes as caracteristicas estruturais e eletrônicas são escassos. Neste contexto de aplicações procuramos investigar as características estruturais e eletrônicas buscando correlacionar as informações experimentais com as obtidas via cálculo de estrutura eletrônica e o CVM.
Thermodynamics is a computational tool capable of providing information basics solutions and concentrations of constituents in a given complex system at a given temperature and pressure. In recent years, the union between the density functional theory and computational thermodynamics has renewed study of ordered intermetallic materials, since the electronic structure calculations from first principles are now able to provide extremely accurate results for the energies of formation of stoichiometric compounds. in this context, we investigate the phase diagrams of the systems Fe-Al, Fe- Mo, Cr-Al, Fe-Cr, Fe-Cr-Al in the body-centered cubic structure using the method Full-Potential Linear Augmented Plane Waves (FP-LAPW) ally the clusters variational method(CVM) in approximation of the tetrahedron irregular. Through the FP-LAPW method determines the total energy of the crystal with configurations body centered cubic systems. These values are used as input parameters of the CVM for the determination of the thermodynamic potential of the system in its different phases and the corresponding equilibrium between these phases as a function of composition and temperature (phase diagram). Although the Fe-Al has a great interest technology, its magnetic behavior is quite complicated. The inclusion of Cr in Fe-Al alloy has a high industrial interest in using this alloy in high temperatures, but the database regarding the structural characteristics and electronics are scarce. In this context we seek to investigate the application structural and electronic characteristics correlate the information seeking experiments with those obtained via the electronic structure calculation and the CVM.

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Neri, Lorenzo. "Time Resolved Single Photon Imaging Device with Single Photon Avalanche Diode". Thesis, Università degli Studi di Catania, 2011. http://hdl.handle.net/10761/183.

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We have studied a new optical sensor characterized by performances that will extend the capabilities of several new physical investigation techniques. Our imaging device is based on a two-dimensional array of Single Photon Avalanche Diode (SPAD), sensitive to the single photon with a subnanosecond timing precision. It is able to perform a continuous photon acquisition without the necessity to break to perform the readout process. Moreover it is not damageable by intense light sources. The proposed solution constitutes a step forward for all Time Correlated Single Photon Counting analysis, as Fluorescence Lifetime Imaging Microscopy, Dynamic Light Scattering, 3D Camera, Particle Imaging Velocimetry and Adaptive Optics. An electric characterization of the single SPAD has been carried out to perform multiple readout strategies, and an electric model has been used to perform the simulation of different two-dimensional electric array configurations. We have also deeply studied the source of the counting distortion of the single passive quenched SPAD and have been able to extend the dynamic range of four order of magnitude and to use the dead time saturation as a compression feature for data produced by our imaging sensor. The dead time compensation laws established in Literature have been extended over the steady state analysis to include the time dependent source and any type of dead time. The acquisition electronics, the sensor calibration and the imaging reconstruction algorithm have been performed on a working prototype. The device has been tested with many experimental setups, developed to evaluate the features and the limits of our technological solutions.
Abbiamo studiato un nuovo sensore ottico caratterizzato da prestazioni che estenderanno le funzionalita' di molte nuove tecniche di indagine fisica. Il nostro dispositivo si basa su una matrice bidimensionale di Single Photon Avalanche Diode (SPAD), in grado di fornire il tempo di arrivo di ogni singolo fotone con una precisione del decimo di nanosecondo. Il nostro apparato e' in grado di acquisire lÃ Â¢ arrivo dei fotoni con continuita', senza interruzioni dovute al processo di lettura, ed e' inoltre resistente a fonti di luce eccessiva che costituiscono una limitazione per i normali dispositivi a singolo fotone. La soluzione proposta costituisce un passo in avanti per tutte le analisi basate sulla correlazione temporale a singolo fotone, come la Fluorescence Lifetime Imaging Microscopy, Dynamic Light Scattering, 3D Camera, Particle Imaging Velocimetry e Adaptive Optics. Grazie allo studio delle caratteristiche elettriche del singolo SPAD e' stato possibile individuare varie strategie di lettura. Il modello elettrico sviluppato e' stato inoltre utilizzato per simulare diverse configurazioni elettriche della matrici bidimensionali di sensori. Abbiamo studiato le caratteristiche funzionali del singolo SPAD ponendo l'attenzione sui fenomeni che alterano la linearita' di ri-sposta, siamo stati cosi' in grado di estendere di quattro ordini di grandezza il suo intervallo di utilizzo, e di utilizzare la saturazione come una funzione di compressione dei dati prodotti dal sensore. Le equazioni presentate estendono la correzione degli effetti del tempo morto, gia' presenti in letteratura, dallÃ Â¢ analisi del caso stazionario a quello delle sorgenti variabili nel tempo, e sono inoltre estendibili a qualunque configurazione di tempo morto. La produzione di un prototipo funzionante ha compreso inoltre la realizzazione dell'elettronica di acquisizione, dell'algoritmo di calibrazione del sensore e di ricostruzione delle immagini. Il dispositivo e' stato testato realizzando diversi esperimenti, che hanno permesso di valutare le caratteristiche e i limiti delle soluzioni tecnologiche adottate.

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Magnin, Yann. "Transport de spin dans des matériaux magnétiques en couches minces, par simulations Monte Carlo". Phd thesis, Université de Cergy Pontoise, 2011. http://tel.archives-ouvertes.fr/tel-00737547.

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L'étude des propriétés de transport dans les matériaux magnétiques a débuté dans les années 1950. Le magnétisme intrinsèque à ce type de solide représente une source de diffusion supplémentaire par rapport aux matériaux non-magnétiques qui vient s'ajouter aux phonons et aux impuretés ou défauts cristallins du réseau. L'étude de la diffusion magnétique est plus complexe que les deux précédentes sources diffusives énoncées. Car d'une part l'influence de la diffusion magnétique induit des comportements différents de résistivité dus au matériau, selon que ce dernier est un métal ou un semi-conducteur. D'autre part, le type de magnétisme porté par la structure est également à l'origine de différents comportements de la résistivité magnétique. Dès les années 1950 de nombreux auteurs se sont concentrés sur l'étude des métaux et semi-conducteurs magnétiques. Il résulte des différents travaux que chacune des théories s'applique à un cas particulier et ne peut pas rendre compte de l'ensemble des comportements susceptibles d'être observés expérimentalement. A titre d'exemple, la résistivité des métaux magnétiques présente une évolution monotone fonction de la température (seule la dérivée par rapport à la température présente une singularité), alors que les semi-conducteurs magnétiques présentent un pic à la température critique (Tc), température séparant les phases d'ordre et de désordre magnétique. Ajoutons que les différentes interprétations concernant la diffusion magnétique autour de la température critique est encore un point controversé. Aussi, les théories disponibles à ce jour concernant l'étude du transport dans les matériaux magnétiques doivent être choisies en fonction du matériau étudié (type de structure, métal ou semi-conducteur, type de magnétisme). Une méthode générale, capable de rendre compte de l'ensemble des comportements de la résistivité quelle que soit la nature du solide (métal ou semi-conducteur) et du type de magnétisme fait aujourd'hui cruellement défaut. C'est à ce manque que nous avons souhaité répondre en premier lieu dans le cadre de cette thèse. En effet, le développement spectaculaire de la spintronique repose sur l'utilisation des semi-conducteurs magnétiques qui ne peut faire fi d'une compréhension rigoureuse des mécanismes de diffusion autour de la température critique. Notre démarche a consisté à utiliser la méthode numérique Monte Carlo Métropolis afin d'étudier ce problème sous un angle nouveau. Nous avons ainsi construit un algorithme qui s'applique à un Hamiltonien assez général du système. Grâce à cet Hamiltonien et avec un jeu de paramètres d'entrées appropriées, nous sommes en mesure par le biais de la méthode Monte Carlo Métropolis de reproduire de façon générique les tendances expérimentales présentes dans la littérature pour des semi-conducteurs ferromagnétiques et antiferromagnétiques, frustrés et non-frustrés. Egalement, la méthode permet une étude systématique de matériaux caractérisés expérimentalement avec prise en compte des unités afin de réaliser des comparaisons directes entre nos résultats de simulations et les mesures expérimentales, avec un bon accord de forme et de grandeur, par exemple dans le cas du semi-conducteur magnétique MnTe. Si cette thèse se limite à l'étude de matériaux semi-conducteurs, nos perspectives vont consister à étendre l'étude aux systèmes dilués DMS, très étudiés aujourd'hui, ainsi qu'aux problèmes de diffusion aux interfaces dans les dispositifs GMR, problématique qui soulève actuellement de nombreuses questions. A ce jour notre démarche est unique et semble capable de rendre compte des comportements de résistivité expérimentale en particulier pour le cas des semi-conducteurs, de fournir une nouvelle explication quant à la controverse liée aux mécanismes de diffusion électronique autour de la température critique. Ma contribution à ce travail a consisté à développer, en collaboration avec mon directeur de thèse le Pr. Hung The Diep, un algorithme pour l'étude du transport de spin. Grâce à cet algorithme, j'ai obtenu de nombreux résultats qui ont permis l'interprétation des différents résultats expérimentaux présentés dans ma thèse. Ma contribution principale à ce travail est : - Mise au point d'une méthode Monte Carlo avec des techniques permettant la réduction des fluctuations statistiques des échantillons (multi-step averaging) - Etude des différents types de matériaux ferromagnétiques et antiferromagnétiques non frustrés. Observation des comportements très marquants autour de Tc et à basse T: la dépendance de la forme du pic à Tc dépend de variables physiques bien identifiées (interactions : portée, nature ; temps de relaxation, réseau, ...) - Etude de l'effet de la frustration sur la résistivité. Effet d'une transition du premier ordre sur la résistivité. - Interprétation du comportement de la résistivité utilisant les données numériques notamment en terme de clusters et de temps de relaxation. - Etude quantitative de MnTe et comparaison avec l'expérience : accord parfait. Développons ces points en quelques mots. Le premier point sur lequel je voudrais insister, est l'interprétation nouvelle en ce qui concerne les mécanismes de diffusion à proximité des températures de transition ordre/désordre pour les réseaux non-frustrés. En effet, j'ai mis en évidence lors de ma thèse que la forme du pic de résistivité autour de Tc est une conséquence directe de deux effets liés au magnétisme du réseau. Autour de Tc le réseau percole et présente de larges clusters de spins parallèles (antiparallèles) qui représentent autant de zones de basses (hautes) énergies pour les électrons qui s'y propagent. En addition les spins du réseau subissent un ralentissement critique qui rend l'évolution du paysage magnétique extrêmement lent. Le ralentissement critique des fluctuations des spins du réseau fige le paysage magnétique et permet aux spins itinérants de se localiser dans les clusters parallèles (basses énergies) et d'y être piégés, donnant naissance à un pic de résistivité à Tc. En conséquence nous soulignons que l'étude de transport dans les systèmes magnétiques doit tenir compte du paysage énergétique local du réseau magnétique, ainsi que de la dynamique des fluctuations des spins en fonction de la température (ce dont ne tenaient pas compte les travaux ultérieurs). C'est deux points nous permettent un traitement généralisé de la résistivité dans les systèmes non-frustrés. Quant aux systèmes antiferromagnétiques frustrés, ils se caractérisent par un grand nombre d'états dégénérés (souvent infini pour des spins d'Ising). Cependant, la structure en couches minces du système nous permet de rendre cette dégénérescence finie. Nous mettons premièrement en évidence que la dégénérescence du système induit une transition de résistivité du premier ordre, et que selon l'état dégénéré du système, la résistivité peut présenter deux types de transition : une transition allant des basses résistivités vers les hautes résistivités, dans le sens des températures croissantes, ou inversement. Soulignons que ce type de matériau peut présenter un intérêt dans l'élaboration de système tel que les rams assistées par la chaleur.

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Mendonça, Pedro Brandimarte. "Estudo da influência de modos vibracionais localizados nas propriedades de transporte de cargas em sistemas de escala nanométrica". Universidade de São Paulo, 2014. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-24112014-153428/.

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Com o rápido avanço das técnicas experimentais observado nas últimas décadas, a fabricação de sistemas nanoestruturados se tornou uma realidade. Nessa escala de grandeza, as interações entre elétrons e vibrações nucleares têm um papel importante no transporte eletrônico, podendo causar a perda de coerência de fase dos elétrons, a abertura de novos canais de condução e a supressão de canais puramente elásticos. Neste trabalho, o problema do transporte eletrônico em escala nanométrica foi tratado considerando as interações elétron-fônon, o que resultou na implementação de ferramentas computacionais para simulação realística de materiais. O transporte eletrônico foi abordado por meio do formalismo das Funções de Green Fora do Equilíbrio, onde as interações elétron-fônon foram tratadas por diferentes modelos. Para considerar o efeito dessas interações no transporte, é necessário, em princípio, incluir um termo de autoenergia de espalhamento na Hamiltoniana do sistema. Contudo, a forma exata dessa autoenergia é desconhecida e aproximações são necessárias. O primeiro efeito da interação elétron-fônon estudado foi a perda de coerência de fase, o que foi abordado pelo modelo fenomenológico das sondas de Büttiker [1]. Foram realizadas duas implementações diferentes deste modelo, a primeira na forma usual, onde se considera uma aproximação elástica para o cálculo da corrente, e a segunda por meio de uma nova proposta sem a aproximação elástica. Entretanto, como a autoenergia de interação utilizada não contém informação a respeito da estrutura dos fônons, o modelo produz somente um alargamento do canal de condutância, simulando apenas o efeito de perda de coerência de fase dos elétrons devido à interação com fônons do material. Para poder incluir as informações sobre a estrutura dos fônons, foi desenvolvido o programa PhOnonS ITeratIVE VIBRATIONS, para o cálculo das frequências e dos modos vibracionais de materiais e para calcular a matriz de acoplamento elétron-fônon, a partir de métodos de primeiros princípios. No cálculo da matriz de acoplamento elétron-fônon, além da implementação do código algumas intervenções foram realizadas no programa SIESTA [2,3] (uma implementação da Teoria do Funcional da Densidade). Outra abordagem para a interação elétron-fônon consiste em expandir a autoenergia de interação perturbativamente em diagramas de Feynman até a primeira ordem, o que é convencionalmente chamado de primeira aproximação de Born. Essa aproximação, assim como a sua versão autoconsistente, no qual uma classe mais ampla de diagramas é considerada, foram incorporadas ao programa SMEAGOL [4], um código de transporte eletrônico ab initio baseado na combinação DFT-NEGF e que utiliza como plataforma do cálculo da estrutura eletrônica o código SIESTA. Essas implementações, em conjunto com diversas mudanças realizadas no código SMEAGOL, deram origem ao programa Inelastic SMEAGOL para cálculos de transporte inelástico ab initio. Nessa busca por uma descrição mais realista dos dispositivos eletrônicos, outro aspecto que deve ser considerado é o fato de que os dispositivos muitas vezes podem alcançar escalas de comprimento da ordem de 100 nm com um grande número de defeitos aleatoriamente distribuídos, o que pode levar a um novo regime fundamental de transporte, a saber, o de localização de Anderson [5]. Neste trabalho, foi desenvolvido o programa Inelastic DISORDER, que permite calcular, por primeiros princípios, as propriedades de transporte elástico e inelástico de sistemas com dezenas de milhares de átomos com um grande número de defeitos posicionados aleatoriamente. O método combina cálculos de estrutura eletrônica via DFT com o formalismo NEGF para o transporte, onde as interações elétron-fônon são incluídas por meio de teoria de perturbação com relação à matriz de acoplamento elétron-fônon (Lowest Order Expansion). O método desenvolvido foi aplicado ao estudo de nanofitas de grafeno com impurezas hidroxílicas. Observou-se que, ao incluir a interação elétron-fônon, as propriedades de transporte sofrem mudanças significativas, indicando que estas interações podem influenciar nos efeitos de localização por desordem. [1] M. Büttiker. Phys. Rev. B 33(5), 30203026 (1986). [2] E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García e J. M. Soler. Phys. Stat. Sol. (b) 215, 809817 (1999). [3] J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón e D. Sánchez- Portal. J. Phys. Cond. Mat. 14, 27452779 (2002). [4] A. R. Rocha, V. M. García-Suárez, S. W. Bailey, C. J. Lambert, J. Ferrer e S. Sanvito. Phys. Rev. B 73, 085414 (2006). [5] P. W. Anderson. Phys. Rev. 109, 1492 (1958).
With the fast improvement of experimental techniques over the past decades, the synthesis of nanoscale systems has become a reality. At this length scales, the interaction between electrons and ionic vibrations plays an important role in electronic transport, and may cause the loss of the electron\'s phase coherence, the opening of new conductance channels and the suppression of purely elastic ones. In this work the electronic transport problem at nanoscale was addressed considering the electron-phonon interactions, resulting on the development of computational tools for realistic simulations of materials. The electronic transport was approached with the Non-Equilibrium Green\'s Function formalism, where electron-phonon interactions were addressed by different models. To take into account the interaction\'s effects, one needs in principle to include a self-energy scattering term in the system Hamiltonian. Nevertheless, the exact form of this self-energy is unknown and approximations are required. The first effect from electron-phonon interactions dealt was the loss of phase coherence, which was approached by the Büttiker\'s probes phenomenological model [1]. Two different implementations of this model were performed, the first in the standard form, where an elastic approximation is considered in order to compute the current, and the second by a new method without the elastic approximation. However, since the interaction self-energy used doesn\'t contains any information about the phonon\'s structure, this model only produces a broadening at the conducting channels, simulating just the effect of loss of phase coherence from the electrons due to their interactions with the phonons. In order to be able to include information about the phonon\'s structure, the computational code PhOnonS ITeratIVE VIBRATIONS was developed, for calculating the frequencies and vibrational modes of the materials and to compute the electron-phonon coupling matrix, from first principles methods. In the calculation of the electron-phonon coupling matrix, besides the code implementation some changes were performed at the SIESTA program [2,3] (a Density Functional Theory implementation). Another approach for the electron-phonon interactions consists of expanding the interaction self-energy perturbatively in Feynman diagrams until the first order, what is conventionally called the first Born approximation. This approximation, together with its self-consistent version, where a wider class of diagrams are regarded, have been incorporated into the SMEAGOL program [4], an ab initio electronic transport code based on the combination DFT-NEGF which uses the SIESTA code as a platform for electronic structure calculations. The implementations, together with many changes performed on SMEAGOL code, gave rise to the Inelastic SMEAGOL program for inelastic ab initio transport calculations. In this search for a more realistic description of electronic devices, another feature that should be taken into account is the fact that these devices most often can reach the 100 nm length scale with a large number of randomly distributed defects, which can lead to a fundamentally new transport regime, namely the Anderson localization regime [5]. In this work, the program Inelastic DISORDER was developed, which allows one to compute, by first principles, the elastic and inelastic transport properties from systems with tens of thousands of atoms with a large number of randomly positioned defects. The method combines electronic structure calculations via DFT with the NEGF formalism for transport, where the electron-phonon interactions are included with perturbation theory on the electron-phonon coupling matrix (Lowest Order Expansion). The developed method was applied to the study of graphene nanoribbons with joint attachment of hydroxyl impurities. It was observed that, by including the electron-phonon interaction, the transport properties experience significant changes, indicating that these interactions can influence the effects of localization by disorder. [1] M. Büttiker. Phys. Rev. B 33(5), 30203026 (1986). [2] E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García, and J. M. Soler. Phys. Stat. Sol. (b) 215, 809817 (1999). [3] J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez- Portal. J. Phys. Cond. Mat. 14, 27452779 (2002). [4] A. R. Rocha, V. M. García-Suárez, S. W. Bailey, C. J. Lambert, J. Ferrer, and S. Sanvito. Phys. Rev. B 73, 085414 (2006). [5] P. W. Anderson. Phys. Rev. 109, 1492 (1958).

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41

Dargel, Piet. "Spectral functions of low-dimensional quantum systems". Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2012. http://hdl.handle.net/11858/00-1735-0000-000D-F1A3-6.

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42

Rival, Olivier. "Organic materials for quantum computation". Thesis, University of Oxford, 2009. http://ora.ox.ac.uk/objects/uuid:3674b9ce-c284-47b5-ab0d-76d094c849f0.

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Quantum mechanics has a long history of helping computer science. For a long time, it provided help only at the hardware level by giving a better understanding of the properties of matter and thus allowing the design of ever smaller and ever more efficient components. For the last few decades, much research has been dedicated to finding whether one can change computer science even more radically by using the principles of quantum mechanics at both the hardware and algorithm levels. This field of research called Quantum Information Processing (QIP) has rapidly seen interesting theoretical developments: it was in particular shown that using superposition of states leads to computers that could outperform classical ones. The experimental side of QIP however lags far behind as it requires an unprecedented amount of control and understanding of quantum systems. Much effort is spent on finding which particular systems would provide the best physical implementation of QIP concepts. Because of their nearly endless versatility and the high degree of control over their synthesis, organic materials deserve to be assessed as a possible route to quantum computers. This thesis studies the QIP potential of spin degrees of freedom in several such organic compounds. Firstly, a study on low-spin antiferromagnetic rings is presented. It is shown that in this class of molecular nanomagnets the relaxation times are much longer than previously expected and are in particular long enough for up to a few hundred quantum operations to be performed. A detailed study of the relaxation mechanisms is presented and, with it, routes to increasing the phase coherence time further by choosing the suitable temperature, isotopic and chemical substitution or solvent. A study of higher-spin systems is also presented and it is shown that the relaxation mechanisms are essentially the same as in low-spin compounds. The route to multi-qubit system is also investigated: the magnetic properties of several supermolecular assemblies, in particular dimers, are investigated. Coupling between neighbouring nanomagnets is demonstrated and experimental issues are raised concerning the study of the coherent dynamics of dimers. Finally a study of the purely organic compound phenanthrene is reported. In this molecule the magnetic moment does not result from the interactions between several transition metal ions as in molecular nanomagnets but from the photoexcitation of an otherwise diamagnetic molecule. The interest of such a system in terms of QIP is presented and relaxation times and coupling to relevant nuclei are identified.

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43

Gustafsson, Alexander. "Theoretical modeling of scanning tunneling microscopy". Doctoral thesis, Linnéuniversitetet, Institutionen för fysik och elektroteknik (IFE), 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:lnu:diva-69012.

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The main body of this thesis describes how to calculate scanning tunneling microscopy (STM) images from first-principles methods. The theory is based on localized orbital density functional theory (DFT), whose limitations for large-vacuum STM models are resolved by propagating localized-basis wave functions close to the surface into the vacuum region in real space. A finite difference approximation is used to define the vacuum Hamiltonian, from which accurate vacuum wave functions are calculated using equations based on standard single-particle Green’s function techniques, and ultimately used to compute the conductance. By averaging over the lateral reciprocal space, the theory is compared to a series of high-quality experiments in the low- bias limit, concerning copper surfaces with adsorbed carbon monoxide (CO) species and adsorbate atoms, scanned by pure and CO-functionalized copper tips. The theory compares well to the experiments, and allows for further insights into the elastic tunneling regime. A second significant project in this thesis concerns first-principles calculations of a simple chemical reaction of a hydroxyl (oxygen-deuterium) monomer adsorbed on a copper surface. The reaction mechanism is provided by tunneling electrons that, via a finite electron-vibration coupling, trigger the deuterium atom to flip between two nearly identical configurational states along a frustrated rotational motion. The theory suggests that the reaction primarily occurs via nuclear tunneling for the deuterium atom through the estimated reaction barrier, and that over-barrier ladder climbing processes are unlikely.

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44

Castanie, Aurore. "Surface plasmon hybridization in the strong coupling regime in gain structures". Phd thesis, Université Montpellier II - Sciences et Techniques du Languedoc, 2013. http://tel.archives-ouvertes.fr/tel-00913379.

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Surface plasmon polaritons are non radiative modes which exist at the interface between a dielectric and a metal. They can confine light at sub-wavelength scales. However, their propagation is restricted by the intrinsic losses of the metal which imply a rapid absorption of the mode. The aim of this thesis is the study of the coupling of surface plasmons in metallo-dielectric planar structures. Obtaining the properties of the modes implies the extension of the solutions to the complex plane of propagation constants. The method used consists in determining the poles of the scattering matrix by means of Cauchy's integrals. The first solution to solve the problem of propagation of the surface plasmons consists in coupling these modes to one another. In a symmetric medium, when the thickness of the metallic film becomes thin enough, the coupling between the plasmon modes which exist on each side becomes possible. One of the coupled modes which is created, the so-called long range surface plasmon, has a bigger propagation length than the usual plasmon whereas the other coupled mode, named short range surface plasmon, has a smaller propagation length. We present a configuration which allows the excitation of the long range surface plasmon without the short range mode with a metallic layer deposited on a perfect electric conductor substrate. This excitation can be done in air and allows applications, such as the detection and the characterisation of molecules. Then, we present the coupling between dielectric waveguides, and, in particular, the coupled-mode theory in the case of the transverse magnetic polarisation. We consider also the case of PT symmetric structure. The last part of this work presents the demonstration of the strong coupling regime between a surface plasmon and a guided mode. We demonstrate an increase of the propagation length of the hybrid surface plasmon, which still has the confinement of a surface mode. A linear gain is added in the different layers of the structure. When the gain is added in the layer between both coupled modes allows an enhancement of the propagation lengths of the modes, and more precisely of the hybrid surface plasmon mode, which can propagate at the millimeter scale.

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45

Odell, Anders. "Quantum transport and geometric integration for molecular systems". Doctoral thesis, KTH, Tillämpad materialfysik, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-26780.

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Molecular electronics is envisioned as a possible next step in device miniaturization. It is usually taken to mean the design and manufacturing of electronic devices and applications where organic molecules work as the fundamental functioning unit. It involves the measurement and manipulation of electronic response and transport in molecules attached to conducting leads. Organic molecules have the advantages over conventional solid state electronics of inherent small sizes, endless chemical diversity and ambient temperature low cost manufacturing. In this thesis we investigate the switching and conducting properties of photoswitching dithienylethene derivatives. Such molecules change their conformation in solution when acted upon by light. Photochromic molecules are attractive candidates for use in molecular electronics because of the switching between different states with different conducting properties. The possibility of optically controlling the conductance of the molecule attached to conducting leads may lead to new device implementations. The switching reaction is investigated with potential energy calculations for different values of the reaction coordinate between the closed and the open isomer. The electronic and atomic structure calculations are performed with Density Functional Theory (DFT). The potential energy barrier separating the open and closed isomer is investigated, as well as the nature of the excited states involved in the switching. The conducting properties of the molecule inserted between gold, silver and nickel leads is calculated within the Non Equilibrium Green Function theory (NEGF). The molecule is found to be a good conductor in both conformations, with the low-bias current for the closed one being about 20 times larger than that of the open in the case of gold contacts, and over 30 times larger in the case of silver contacts. For the Ni leads the current for the closed isomer is almost 40 times larger than that of the open. Importantly, the current-voltage characteristics away from the linear response is largely determined by molecular orbital re-hybridization in an electric field, in close analogy to what happens for Mn12 molecules. However in the case of dithienylethene attached to Au and Ag such a mechanism is effective also in conditions of strong electronic coupling to the electrodes. In reality these molecules are in constant motion, and the dynamical properties has to be considered. In this thesis such a line of work is initiated. In order to facilitate efficient and stable dynamical simulations of molecular systems the extended Lagrangian formulation of Born-Oppenheimer molecular dynamics have been implemented in two different codes. The extended Lagrangian framework enables the geometric integration of both the nuclear and electronic degrees of freedom. This provides highly efficient simulations that are stable and energy conserving even under incomplete and approximate self-consistent field (SCF) convergence. In the density functional theory code FreeON, different symplectic integrators up to the 6th order have been adapted and optimized. It is shown how the accuracy can be significantly improved compared to a conventional Verlet integration at the same level of computational cost, in particular for the case of very high accuracy requirements. Geometric integration schemes, including a weak dissipation to remove numerical noise, are developed and implemented in the self-consistent tight-binding code LATTE. We find that the inclusion of dissipation in the symplectic integration methods gives an efficient damping of numerical noise or perturbations that otherwise may accumulate from finite arithmetics in a perfect reversible dynamics. The modification of the integration breakes symplecticity and introduces a global energy drift. The systematic driftin energy and the broken symplecticity can be kept arbitrarily small without significant perturbations of the molecular trajectories.
QC 20101202

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46

Rzepala, Wojciech. "Interactions of carbon nanotubes and lipid bilayers". Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:58cd5321-c61c-4594-b74d-8ca6f507c48f.

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The biological membrane, which is composed of a lipid bilayer embedded with numerous proteins, defines the cell boundary, separating the cell interior from the external environment. It serves as a gatekeeper and entry point for various molecular and ionic species. This thesis describes experimental and simulation studies of the interactions of carbon nanotubes (CNTs) with model membranes (lipid bilayers). The unique properties of CNTs make them ideal candidates for many nanotechnological applications. They can, however, pose a potential risk as toxins. While research into the positive benefits of CNTs continues, very little is known about their basic interactions with cellular components. It is particularly important to understand the interaction of CNTs with biological membranes, which form the primary physical barrier surrounding a cell. Coarse grained molecular dynamics (MD) simulations and atomic force microscopy (AFM) have been used to study the interactions of CNTs and lipid bilayers. They are investigated in a controlled manner using MD simulations, while AFM has allowed the controlled approach-to-contact and insertion of CNTs into bilayers. A number of effects are reported, including lipid creep along the CNT and bilayer thickening upon contact. The robustness of this response is established using different force fields and lipid species. The experimental results show an unusual reaction to mechanical indentation, and are further backed by MD simulations. The lipid bilayer response to multiple CNTs is studied and the effects of CNTs on bilayer conformation and lipid diffusion are reported. CNT internalisation from the solvent is observed in the simulations. Indeed, many of the observed phenomena are reminiscent of those known from the field of membrane protein. This project focuses on understanding the basic molecular interactions of CNTs with lipid bilayers and addresses the gap between experimental and computational work.

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47

Ma, Zhu. "First-principles study of hydrogen storage materials". Diss., Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/22672.

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Thesis (Ph. D.)--Physics, Georgia Institute of Technology, 2008.
Committee Chair: Mei-Yin Chou; Committee Member: Erbil, Ahmet; Committee Member: First, Phillip; Committee Member: Landman, Uzi; Committee Member: Wang, Xiao-Qian.

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48

Matek, Christian C. A. "Statistical mechanics of nucleic acids under mechanical stress". Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:ce44cf50-2001-4f54-8e57-d1757f709fd6.

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In this thesis, the response of DNA and RNA to linear and torsional mechanical stress is studied using coarse-grained models. Inspired by single-molecule assays developed over the last two decades, the end-to-end extension, buckling and torque response behaviour of the stressed molecules is probed under conditions similar to experimentally used setups. Direct comparison with experimental data yields excellent agreement for many conditions. Results from coarse-grained simulations are also compared to the predictions of continuum models of linear polymer elasticity. A state diagram for supercoiled DNA as a function of twist and tension is determined. A novel confomational state of mechanically stressed DNA is proposed, consisting of a plectonemic structure with a denaturation bubble localized in its end-loop. The interconversion between this novel state and other, known structural motifs of supercoiled DNA is studied in detail. In particular, the influence of sequence properties on the novel state is investigated. Several possible implications for supercoiled DNA structures in vivo are discussed. Furthermore, the dynamical consequences of coupled denaturation and writhing are studied, and used to explain observations from recent single molecule experiments of DNA strand dynamics. Finally, the denaturation behaviour, topology and dynamics of short DNA minicircles is studies using coarse-grained simulations. Long-range interactions in the denaturation behaviour of the system are observed. These are induced by the topology of the system, and are consistent with results from recent molecular imaging studies. The results from coarse-grained simulations are related to modelling of the same system in all-atom simulations and a local denaturation model of DNA, yielding insight into the applicability of these different modelling approaches to study different processes in nucleic acids.

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49

Llano, Jorge. "Modern Computational Physical Chemistry : An Introduction to Biomolecular Radiation Damage and Phototoxicity". Doctoral thesis, Uppsala University, Department of Cell and Molecular Biology, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4224.

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The realm of molecular physical chemistry ranges from the structure of matter and the fundamental atomic and molecular interactions to the macroscopic properties and processes arising from the average microscopic behaviour.

Herein, the conventional electrodic problem is recast into the simpler molecular problem of finding the electrochemical, real chemical, and chemical potentials of the species involved in redox half-reactions. This molecular approach is followed to define the three types of absolute chemical potentials of species in solution and to estimate their standard values. This is achieved by applying the scaling laws of statistical mechanics to the collective behaviour of atoms and molecules, whose motion, interactions, and properties are described by first principles quantum chemistry. For atomic and molecular species, calculation of these quantities is within the computational implementations of wave function, density functional, and self-consistent reaction field theories. Since electrons and nuclei are the elementary particles in the realm of chemistry, an internally consistent set of absolute standard values within chemical accuracy is supplied for all three chemical potentials of electrons and protons in aqueous solution. As a result, problems in referencing chemical data are circumvented, and a uniform thermochemical treatment of electron, proton, and proton-coupled electron transfer reactions in solution is enabled.

The formalism is applied to the primary and secondary radiation damage to DNA bases, e.g., absorption of UV light to yield electronically excited states, formation of radical ions, and transformation of nucleobases into mutagenic lesions as OH radical adducts and 8-oxoguanine. Based on serine phosphate as a model compound, some insight into the direct DNA strand break mechanism is given.

Psoralens, also called furocoumarins, are a family of sensitizers exhibiting cytostatic and photodynamic actions, and hence, they are used in photochemotherapy. Molecular design of more efficient photosensitizers can contribute to enhance the photophysical and photochemical properties of psoralens and to reduce the phototoxic reactions. The mechanisms of photosensitization of furocoumarins connected to their dark toxicity are examined quantum chemically.

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50

Wang, Zhao. "Propriétés Electro-mécaniques des Nanotubes de Carbone". Phd thesis, Université de Franche-Comté, 2008. http://tel.archives-ouvertes.fr/tel-00352725.

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Le but de cette thèse était de modéliser la réponse mécanique de nanotubes de carbone à des champs électriques. Nous avons commencé par utiliser le potentiel AIREBO dans des simulations de dynamique moléculaire afin d'étudier l'élasticité non-linéaire et la limite de déformation en torsion de divers nanotubes, en fonction de leur longueur, rayon et chiralité. Nous trouvons notamment que le module d'Young effectif des tubes décroît d'autant plus vite que la chiralité est faible. D'autre part, nous montrons que la limite de l'énergie stockable par atome lors de la torsion d'un tube est d'autant plus grande que le diamètre est petit.

Nous modélisons ensuite, de façon atomistique, la distribution surfacique de charge électrique sur des nanotubes de carbone possédant une charge nette. Nous retrouvons notamment l'effet de pointe classique avec un très bon accord quantitatif avec des résultats expérimentaux obtenus par microscopie à force électrostatique.

Par combinaison des méthodes utilisées dans les études précédentes, nous simulons la déflection de nanotubes semi-conducteurs et métalliques par un champ électrique extérieur, dans une configuration de type interrupteur moléculaire. L'effet des caractéristiques géométriques des tubes et du champ sur cette déflection ont été systématiquement étudiés.

En outre, nous avons vu que des simulations de dynamique moléculaire avec le potentiel AIREBO permettent de retrouver quantitativement les énergies expérimentales d'adsorption du benzène, du naphtalène et d'anthracène sur le graphite. Ce type de simulation nous permet d'avancer sur la voie de la compréhension de la sélectivité de l'adsorption de certaines molécules surfactantes à plusieurs cycles benzéniques sur des nanotubes de chiralité donnée.

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