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Relevant bibliographies by topics / Electronic Structure - Functional Materials

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Academic literature on the topic 'Electronic Structure - Functional Materials'

Author: Grafiati

Published: 7 September 2023

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Journal articles on the topic "Electronic Structure - Functional Materials"

1

Gu, Lin. "Structure and electronic structure of functional materials under symmetric breaking." Microscopy and Microanalysis 25, S2 (2019): 2062–63. http://dx.doi.org/10.1017/s1431927619011048.

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Bilal, M., S. Jalali-Asadabadi, Rashid Ahmad, and Iftikhar Ahmad. "Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory." Journal of Chemistry 2015 (2015): 1–11. http://dx.doi.org/10.1155/2015/495131.

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We present a review on the research developments on the theoretical electronic properties of the antiperovskite materials. The antiperovskite materials have perovskite type structure with the positions of cations and anions interchanged. The electronic structures are used to explain different physical properties of materials; therefore it is crucial to understand band structures and densities of states of materials for their effective use in technology. The theoretical results of the electronic structure of antiperovskites were discussed and compared with the available experimental results to measure the accuracy of the research done so far on these materials. The important physical properties of these compounds like magnetic properties and superconductivity are also highlighted. Nevertheless the thermoelectric properties of these materials are still unexplored except for a few reports which suggest that antiperovskite materials may be potential candidates for thermoelectric generators.

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MOLENDA, JANINA, and JACEK MARZEC. "FUNCTIONAL CATHODE MATERIALS FOR Li-ION BATTERIES — PART III: POTENTIAL CATHODE MATERIALS LixNi1-y-zCoyMnzO2 AND LiMn2O4." Functional Materials Letters 02, no. 01 (2009): 1–7. http://dx.doi.org/10.1142/s1793604709000545.

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This paper briefly reviews physicochemical properties of intercalated transition metal compounds with layered and spinel type structure to correlate their microscopic electronic properties, i.e. the nature of electronic states with the efficiency of the lithium intercalation process that is controlled by the chemical diffusion coefficient of lithium. The data concerning cell voltages and characteristics of discharge for various materials are correlated with the nature of chemical bonding and electronic structures.

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Chkhartishvili, Levan. "On Semi-Classical Approach to Materials Electronic Structure." Journal of Material Science and Technology Research 8 (November 30, 2021): 41–49. http://dx.doi.org/10.31875/2410-4701.2021.08.6.

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Materials atomic structure, ground-state and physical properties as well as their chemical reactivity mainly are determined by electronic structure. When first-principles methods of studying the electronic structure acquire good predictive power, the best approach would be to design new functional materials theoretically and then check experimentally only most perspective ones. In the paper, the semi-classical model of multi-electron atom is constructed, which makes it possible to calculate analytically (in special functions) the electronic structure of atomic particles themselves and materials as their associated systems. Expected relative accuracy makes a few percent, what is quite acceptable for materials science purposes.

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Zhang, Min-Ye, and Hong Jiang. "Density-functional theory methods for electronic band structure properties of materials." SCIENTIA SINICA Chimica 50, no. 10 (2020): 1344–62. http://dx.doi.org/10.1360/ssc-2020-0142.

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Rocca, Dario, Ali Abboud, Ganapathy Vaitheeswaran, and Sébastien Lebègue. "Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene." Beilstein Journal of Nanotechnology 8 (June 29, 2017): 1338–44. http://dx.doi.org/10.3762/bjnano.8.135.

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Phosphorene has recently attracted significant interest for applications in electronics and optoelectronics. Inspired by this material an ab initio study was carried out on new two-dimensional binary materials with a structure analogous to phosphorene. Specifically, carbon and silicon monochalcogenides have been considered. After structural optimization, a series of binary compounds were found to be dynamically stable in a phosphorene-like geometry: CS, CSe, CTe, SiO, SiS, SiSe, and SiTe. The electronic properties of these monolayers were determined using density functional theory. By using accurate hybrid functionals it was found that these materials are semiconductors and span a broad range of bandgap values and types. Similarly to phosphorene, the computed effective masses point to a strong in-plane anisotropy of carrier mobilities. The variety of electronic properties carried by these compounds have the potential to broaden the technological applicability of two-dimensional materials.

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MOLENDA, JANINA, and JACEK MARZEC. "FUNCTIONAL CATHODE MATERIALS FOR Li-ION BATTERIES — PART I: FUNDAMENTALS." Functional Materials Letters 01, no. 02 (2008): 91–95. http://dx.doi.org/10.1142/s1793604708000174.

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The paper presents basics of the lithium intercalation process into cathode materials used in lithium batteries. The ability and efficiency of lithium intercalation into transition metal compounds have been shown to depend strongly on their electronic structure. A correlation between chemical bonding, electronic structure and electrochemical properties of the cathode materials Li x M a X b (M = transition metal; X = O , S , Se ) has been pointed out.

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Hosokawa, Shinya. "The Structure of Non‐Crystalline Materials and Chalcogenide Functional Materials." physica status solidi (b) 257, no. 11 (2020): 2000530. http://dx.doi.org/10.1002/pssb.202000530.

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Nieminen, Risto M. "Developments in the density-functional theory of electronic structure." Current Opinion in Solid State and Materials Science 4, no. 6 (1999): 493–98. http://dx.doi.org/10.1016/s1359-0286(99)00050-9.

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Youn, Yungsik, Kwanwook Jung, Younjoo Lee, Soohyung Park, Hyunbok Lee, and Yeonjin Yi. "Electronic Structures of Nucleosides as Promising Functional Materials for Electronic Devices." Journal of Physical Chemistry C 121, no. 23 (2017): 12750–56. http://dx.doi.org/10.1021/acs.jpcc.7b01746.

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Dissertations / Theses on the topic "Electronic Structure - Functional Materials"

1

Östlin, Andreas. "Electronic structure studies and method development for complex materials." Doctoral thesis, KTH, Tillämpad materialfysik, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-167109.

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Over the years electronic structure theory has proven to be a powerful method with which one can probe the behaviour of materials, making it possible to describe and predict material properties. The numerical tools needed for these methods are always in need of development, since the desire to calculate more complex materials pushes this field forward. This thesis contains work on both this implementational and developmental aspects. It begins by reviewing density functional theory and dynamical mean field theory, with the aim of merging these two methods. We point out theoretical and technical issues that may occur while doing this. One issue is the Padé approximant, which is used for analytical continuation. We assess the approximant and point out difficulties that can occur, and propose and evaluate methods for their solution. The virial theorem is assessed within the framework of density functional theory merged with many-body methods. We find that the virial theorem is extended from its usual form, and confirm this by performing practical calculations. The unified theory of crystal structure for transition metals has been established a long time ago using early electronic structure calculations. Here we implement the first- principles exact muffin-tin orbitals method to investigate the structural properties of the 6d transition metals. The goal of our study is to verify the existing theory for the mostly unknown 6d series and the performance of the current state-of-the art in the case of heavy d metals. It is found that these elements behave similarly to their lighter counterparts, except for a few deviations. In these cases we argue that it is relativistic effects that cause this anomalous behaviour. Palladium is then studied, taking many-body effects into account. We find that we can reproduce experimental photoemission spectra by these methods, as well as the Fermi surface. The thesis ends with an investigation of the stacking fault energies of the strongly correlated metal cerium. In addition to providing the first ab-initio stacking fault data for the two cubic phases of Ce, we discuss how these results could have an impact on the interpretation of the phase diagram of cerium<br><p>QC 20150522</p>

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Wang, Baochang. "Electronic Structure and Optical Properties of Solar Energy Materials." Doctoral thesis, KTH, Flerskalig materialmodellering, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-145625.

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In this thesis, we have studied the electronic and optical properties of solar energy m-terials. The studies are performed in the framework of density functional theory (DFT), GW, Bethe-Salpeter equation (BSE) approaches and Kinetic Monte Carlo (KMC). We present four sets of results. In the first part, we report our results on the band gap engineering issues for BiNbO4and NaTaO3, both of which are good photocatalysts. The band gap tuning is required for these materials in order to achieve the maximum solar to hydrogen conversion efficiency. The most common method for the band gap reduction is an introduction of foreign elements. The mono-doping in the system generates electrons or holes states near band edges, which reduce the efficiency of photocatalytic process. Co-doping with anion and cation or anion and anion can provide a clean band gap. We have shown that further band gap reduction can be achieved by double-hole mediated coupling between two anionic dopants. In the second part, the structure and optical properties of (CdSxSe1x)42nanoclusters have been studied. Within this study, the structures of the (CdS)42, (CdSe)42, Cd42Se32S10, Cd42Se22S20, and Cd42Se10S32 clusters have been determined using the simulated annealing method. Factors influencing the band gap value have been analyzed. We show that the gap is most significantly reduced when strongly under coordinated atoms are present on the surface of the nanoclusters. In addition, the band gap depends on the S concentration as well as on the distribution of the S and Se atoms in the clusters. We present the optical absorption spectra calculated with BSE and random phase approximation (RPA) methods based on the GW corrected quasiparticle energies. In the third part, we have employed the state-of-art computational methods to investigate the electronic structure and optical properties of TiO2high pressure polymorphs. GW and BSE methods have been used in these calculations. Our calculations suggest that the band gap of fluorite and pyrite phases have optimal values for the photocatalytic process of decomposing water in the visible light range. In the fourth part we have built a kinetic model of the first water monolayer growth on TiO2(110) using the kinetic Monte Carlo (KMC) method based on parameters describing water diffusion and dissociation obtained from first principle calculations. Our simulations reproduce the experimental trends and rationalize these observations in terms of a competition between different elementary processes. At high temperatures our simulation shows that the structure is well equilibrated, while at lower temperatures adsorbed water molecules are trapped in hydrogen-bonded chains around pairs of hydroxyl groups, causing the observed higher number of molecularly adsorbed species at lower temperature.<br><p>QC 20140603</p>

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Bhandari, Srijana. "AN ELECTRONIC STRUCTURE APPROACH TO UNDERSTAND CHARGE TRANSFERAND TRANSPORT IN ORGANIC SEMICONDUCTING MATERIALS." Kent State University / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=kent1606836665551399.

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Lu, Haichang. "Electronic structure, defect formation and passivation of 2D materials." Thesis, University of Cambridge, 2019. https://www.repository.cam.ac.uk/handle/1810/284926.

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The emerging 2D materials are potential solutions to the scaling of electronic devices to smaller sizes with lower energy cost and faster computing speed. Unlike traditional semiconductors e.g. Si, Ge, 2D materials do not have surface dangling bonds and the short-channel effect. A wide variety of band structure is available for different functions. The aim of the thesis is to calculate the electronic structures of several important 2D materials and study their application in particular devices, using density functional theory (DFT) which provides robust results. The Schottky barrier height (SBH) is calculated for hexagonal nitrides. The SBH has a linear relationship with metal work function but the slope does not always equal because Fermi level pinning (FLP) arises. The chemical trend of FLP is investigated. Then we show that the pinning factor of Si can be tuned by inserting an oxide interlayer, which is important in the application to dopant-free Si solar cells. Apart from contact resistance, we want to improve the conductivity of the electrode. This can be done by using a physisorbed contact layer like FeCl3, AuCl3, and SbF5 etc. to dope the graphene without making the graphene pucker so these dopants do not degrade the graphene's carrier mobility. Then we consider the defect formation of 2D HfS2 and SnS2 which are candidates in the n-type part of a tunnel FET. We found that these two materials have high mobility but there are also intrinsic defects including the S vacancy, S interstitial, and Hf/Sn interstitial. Finally, we study how to make defect states chemically inactive, namely passivation. The S vacancy is the most important defect in mechanically exfoliated 2D MoS2. We found that in the most successful superacid bis(trifluoromethane) sulfonamide (TFSI) treatment, H is the passivation agent. A symmetric adsorption geometry of 3H in the -1 charge state can remove all gap states and return the Fermi level to the midgap.

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Zhang, Chunmei. "Computational discovery and design of novel materials from electronic structure engineering." Thesis, Queensland University of Technology, 2020. https://eprints.qut.edu.au/149858/1/Chunmei_Zhang_Thesis.pdf.

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This thesis studied the electronic structure of materials based on density functional theory calculations and theoretical tight-binding modelling. Besides the electronic structure for pure two-dimensional and three-dimensional materials, this research also explored the new physics in the interface and surface of those materials. In doing so, this thesis discovered and designed a series of novel materials which can be used in nanoelectronics, optoelectronics, information storage, as well as energy storage.↲

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Ramzan, Muhammad. "Structural, Electronic and Mechanical Properties of Advanced Functional Materials." Doctoral thesis, Uppsala universitet, Materialteori, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-205243.

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The search for alternate and renewable energy resources as well as the efficient use of energy and development of such systems that can help to save the energy consumption is needed because of exponential growth in world population, limited conventional fossil fuel resources, and to meet the increasing demand of clean and environment friendly substitutes. Hydrogen being the simplest, most abundant and clean energy carrier has the potential to fulfill some of these requirements provided the development of efficient, safe and durable systems for its production, storage and usage. Chemical hydrides, complex hydrides and nanomaterials, where the hydrogen is either chemically bonded to the metal ions or physiosorbed, are the possible means to overcome the difficulties associated with the storage and usage of hydrogen at favorable conditions. We have studied the structural and electronic properties of some of the chemical hydrides, complex hydrides and functionalized nanostructures to understand the kinetics and thermodynamics of these materials. Another active field relating to energy storage is rechargeable batteries. We have studied the detailed crystal and electronic structures of Li and Mg based cathode materials and calculated the average intercalation voltage of the corresponding batteries. We found that transition metal doped MgH2 nanocluster is a material to use efficiently not only in batteries but also in fuel-cell technologies. MAX phases can be used to develop the systems to save the energy consumption. We have chosen one compound from each of all known types of MAX phases and analyzed the structural, electronic, and mechanical properties using the hybrid functional. We suggest that the proper treatment of correlation effects is important for the correct description of Cr2AlC and Cr2GeC by the good choice of Hubbard 'U' in DFT+U method. Hydrogen is fascinating to physicists due to predicted possibility of metallization and high temperature superconductivity. On the basis of our ab initio molecular dynamics studies, we propose that the recent claim of conductive hydrogen by experiments might be explained by the diffusion of hydrogen at relevant pressure and temperature. In this thesis we also present the studies of phase change memory materials, oxides and amorphization of oxide materials, spintronics and sulfide materials.

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Hansson, Anders. "Electronic Structure and Transport Properties of Carbon Based Materials." Doctoral thesis, Linköpings universitet, Beräkningsfysik, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-7544.

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In the past decade the interest in molecular electronic devices has escalated. The synthesis of molecular crystals has improved, providing single crystals or thin films with mobility comparable with or even higher than amorphous silicon. Their mechanical flexibility admits new types of applications and usage of electronic devices. Some of these organic crystals also display magnetic effects. Furthermore, the fullerene and carbon nanotube allotropes of carbon are prominent candidates for various types of applications. The carbon nanotubes, in particular, are suitable for molecular wire applications with their robust, hollow and almost one-dimensional structure and diverse band structure. In this thesis, we have theoretically investigated carbon based materials, such as carbon nanotubes, pentacene and spiro-biphenalenyl neutral radical molecular crystals. The work mainly deals with the electron structure and the transport properties thereof. The first studies concerns effects and defects in devices of finite carbon nanotubes. The transport properties, that is, conductance, are calculated with the Landauer approach. The device setup contains two metallic leads attached to the carbon nanotubes. Structural defects as vacancies and bending are considered for single-walled carbon nanotubes. For the multi-walled carbon nanotubes the focus is on inter-shell interaction and telescopic junctions. The current voltage characteristics of these systems show clear marks of quantum dot behaviour. The influence of defects as vacancies and geometrical deformations are significant for infinite systems, but in these devices they play a minor role. The rest of the studies concern molecular crystals, treated with density-functional theory (DFT). Inspired by the enhance of the electrical conductivity obtained experimentally by doping similar materials with alkali metals, calculations were performed on bundles of single-walled carbon nanotubes and pentacene crystals doped with potassium. The most prominent effect of the potassium intercalation is the shift of Fermi level in the nanotube bands. A sign of charge transfer of the valence electrons of the potassium atoms. Semi-conducting bundles become metallic and metallic bundles gain density of states at the Fermi level. In the semi-conducting pristine pentacene crystals structural transitions occur upon doping. The herringbone arrangement of the pristine pentacene molecules relaxes to a more π-stacked structure causing more dispersive bands. The charge transfer shifts the Fermi level into the lowest unoccupied molecular orbital band and turns the crystal metallic. Finally, we have studied molecular crystals of spiro-biphenalenyl neutral radicals. According to experimental studies, some of these materials show simultaneous electrical, optical and magnetical bistability. The electronic properties of these crystals are investigated by means of DFT with a focus on the possible intermolecular interactions of radical spins.

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Li, Zhi. "Electronic Structure Characterization of Hybrid Materials." Scholar Commons, 2014. https://scholarcommons.usf.edu/etd/5060.

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In this dissertation, the studies aim to characterize the electronic structure at the internal interface of hybrid materials. The characterization challenge is originating from the spectral superposition of hybrid constituents. A characterization protocol based on photoemission spectroscopy (PES) was developed and applied to investigate the orbital alignment at the internal interface of the oligothiophene-TiO2 and ArS-CdSe hybrid materials by characterizing the individual constituents and the assembly hybrids respectively. Electrospray deposition technique was used to deposit targeting materials which enabled preparation of thin films in vacuum minimizing ambient contaminations while transmission electron microscopy (TEM) was used to investigate the morphology and the particle size of the pure nanoparticles and the hybrids. Ultraviolet-visible (UV-vis) spectroscopy was also used in the estimation of the optical band gap of the pure nanoparticles and the HOMO-LUMO gap of the organic ligands. One of the hybrid materials studied in this dissertation is oligothiophene-TiO2 nanoparticle hybrids in which the oligothiophene ligands are bonded to the surface of TiO2 nanoparticles covalently. This hybrid system was used to develop and demonstrate a measurement protocol to characterize the orbital alignment at the internal interface. Low intensity X-ray photoemission spectroscopy (LIXPS) was used to determine the work function of the oligothiophene ligands and the TiO2 nanoparticles. In combination with the highest occupied molecular orbital (HOMO) cutoff and the valence band maximum (VBM) measured by ultraviolet photoemission spectroscopy (UPS), the ionization energies (IE) of these two constituents were determined. X-ray photoemission spectroscopy (XPS) was used to characterize the core level emissions of the constituents and the hybrid assembly, which were used to determine the charge injection barriers at the internal interface. The results showed that there was an interface dipole at the internal interface between organic and inorganic constituents of the hybrid. The dipole was determined to be 0.61 eV and the hole injection barrier at the internal interface amounted to 0.73 eV. The electron injection barrier was estimated by taking into account the gap between highest occupied and lowest unoccupied molecular orbitals (HOMO, LUMO). The procedure followed only suggested the presence of an insignificant barrier in the oligothiophene-TiO2 nanoparticle hybrids. Arylthiol functionalized Cadmium Selenide (ArS-CdSe) is a novel hybrid material which can be used in hetero-junction solar cells. The ArSH ligands are bonded on the surface of the CdSe nanoparticles covalently through sulfur atoms serving as anchors. The internal interface in the ArS-CdSe hybrids between the organic constituent and the inorganic constituent was studied by the same characterization protocol developed in this dissertation. Furthermore, a physisorbed interface between the ArSH ligands and the CdSe nanoparticles was created through multi-step in-vacuum deposition procedure. The electrospray deposition technique enabled the formation of a well-defined physisorbed interface which was characterized by LIXPS, UPS and XPS for each deposition step. Accordingly, the orbital alignment at the physisorbed interface was determined. Based on the results obtained, detailed orbital alignments at the ArSH/CdSe physisorbed interface and the internal interface in the ArS-CdSe hybrid materials were delineated and discussed. The hole injection and electron injection barrier at the physisorbed ArSH/CdSe interface are 0.7 eV and 1.0 eV respectively. An interface dipole of 0.4 eV was observed at the interface. In the ArS-CdSe hybrid materials, the electronic system of the ArSH component shifts down due to the charge transfer induced by the covalent hybridization. The hybridization also shifts the electronic system of the CdSe constituent to a lower energy level due to saturation of the unoccupied bonds of the Cd atoms on the surface. The hole injection barrier and electron injection barrier were determined to be 0.5 eV and 1.2 eV respectively. A small interface dipole (0.2 eV) was observed at the internal interface as a result of the presence of covalent bonds.

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Dziekan, Thomas. "Electronic Transport in Strained Materials." Doctoral thesis, Uppsala University, Department of Physics and Materials Science, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8471.

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<p>In this thesis the conductivity of strained materials has been investigated using density functional theory and a semiclassical transport theory based on the Boltzmann equation.</p><p>In transition metals trends are reproduced without adjustable parameters. The introduction of one temperature dependent cross section allowed the reproduction of resistivity trends between 10 and 1000K.</p><p>The effect of strain on transition metals in bcc and fcc structure was studied deforming the unit cell along the tetragonal deformation path. The anisotropy of the conductivity varied on wide range of the c/a-ratio. The orbitals at the Fermi level determined the principal behavior. Pairs of elements with permutated number of electrons and holes in the 4d band showed similar behavior. The concept of the tetragonal deformation was also applied on semiconductors.</p><p>The deformation of Vanadium in X/V superlattices (X=Cr,~Fe,~Mo) due to Hydrogen loading depends on the properties of X. It was found that counteracting effects due to the presence of Hydrogen influence the conductivity.</p><p>It is shown that a small magnetic moment of the V host reduces the hydrogen solubility. Depending on the magnitude of the tetragonal distortion of V, the hydrogen dissolution becomes favored for larger moments.</p><p>Finally, extra charge filling of the bandstructure of Cr and Mo decreases the Fermi velocity and increases the density of states at the Fermi energy.</p>

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Baum, Zachary John. "Reactivity of Tetraborylmethanes and Electronic Structure Calculations of Dimensionally Reduced Materials." The Ohio State University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=osu1531736836448112.

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Books on the topic "Electronic Structure - Functional Materials"

1

Michael, Springborg, ed. Density-functional methods in chemistry and materials science. Wiley, 1997.

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Kakeshita, Tomoyuki. Progress in Advanced Structural and Functional Materials Design. Springer Japan, 2013.

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Electronic structure of materials. Clarendon Press, 1993.

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Planes, Antoni, Lluís Mañosa, and Avadh Saxena, eds. Magnetism and Structure in Functional Materials. Springer Berlin Heidelberg, 2005. http://dx.doi.org/10.1007/3-540-31631-0.

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Planes, Antoni. Magnetism and structure in functional materials. Springer, 2010.

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Sen, K. D. Statistical complexity: Applications in electronic structure. Springer, 2011.

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1934-, Grasso Vincenzo, ed. Electronic structure and electronic transitions in layered materials. D. Reidel, 1986.

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Grasso, Vincenzo, ed. Electronic Structure and Electronic Transitions in Layered Materials. Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4542-5.

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Anisimov, Vladimir, and Yuri Izyumov. Electronic Structure of Strongly Correlated Materials. Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-642-04826-5.

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Goedecker, S. Low complexity algorithms for density functional electronic structure calculations. Cornell Theory Center, Cornell University, 1993.

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Book chapters on the topic "Electronic Structure - Functional Materials"

1

Nakatani, Naoki, Jia-Jia Zheng, and Shigeyoshi Sakaki. "Approach of Electronic Structure Calculations to Crystal." In The Materials Research Society Series. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-0260-6_11.

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AbstractNowadays, the importance of molecular crystals and solids with regular structures is increasing in both basic chemistry and applied fields. However, theoretical studies of those systems based on electronic structure theories have been limited. Although density functional theory (DFT) calculations using generalized gradient approximation type functional under periodic boundary condition is effective for such theoretical studies, we need some improvements for calculating the dispersion interaction and the excited state of crystals. Accordingly, in this chapter, two methods for calculating the electronic structures of molecular crystals are discussed: cluster-model/periodic-model (CM/PM)-combined method and quantum mechanics/periodic-molecular mechanics (QM/periodic-MM) method. In the CM/PM-combined method, an infinite crystal system is calculated by the DFT method under periodic boundary condition, and important moieties, which are represented by CMs, are calculated by either DFT method with hybrid-type functionals or wave function theories such as the Møller–Plesset second-order perturbation theory (MP2), spin-component-scaled-MP2, and coupled-cluster singles and doubles theory with perturbative triples (CCSD(T)). This method is useful for gas adsorption into crystals such as metal–organic frameworks. In the QM/periodic-MM method, an important moiety is calculated using a QM method such as the DFT method with hybrid-type functionals and wave function theories, where the effects of the crystal are incorporated into the QM calculation via the periodic MM method using a classical force field. This method is useful for theoretical studies of excited states and chemical reactions. The applications of these methods in the following processes are described in this chapter: adsorption of gas molecules on metal–organic frameworks, chemical reactions in crystals, and luminescence of the crystals of transition metal complexes. To the best of our knowledge, the theoretical calculations conducted in this chapter show one of the successful approaches of electronic structure theories to molecular crystals, because of the reasonable and practical approximations.

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Sankir, Nurdan Demirci, Erkan Aydin, Esma Ugur, and Mehmet Sankir. "Spray Pyrolysis of Nano-Structured Optical and Electronic Materials." In Advanced Functional Materials. John Wiley & Sons, Inc., 2015. http://dx.doi.org/10.1002/9781118998977.ch3.

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Wang, Z. L., and Z. C. Kang. "Electron Crystallography for Structure Analysis." In Functional and Smart Materials. Springer US, 1998. http://dx.doi.org/10.1007/978-1-4615-5367-0_7.

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STEIMER, C., H. DIEKER, D. WAMWANGI, W. WELNIC, R. DETEMPLE, and M. WUTTIG. "OPTICAL AND ELECTRONIC DATA STORAGE WITH PHASE CHANGE MATERIALS: FROM CRYSTAL STRUCTURES TO KINETICS." In Functional Properties of Nanostructured Materials. Springer Netherlands, 2006. http://dx.doi.org/10.1007/1-4020-4594-8_42.

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Pottker, Walmir E., Patricia de la Presa, Mateus A. Gonçalves, Teodorico C. Ramalho, Antonio Hernando, and Felipe A. La Porta. "Nanocrystalline Spinel Manganese Ferrite MnFe2O4: Synthesis, Electronic Structure, and Evaluation of Their Magnetic Hyperthermia Applications." In Functional Properties of Advanced Engineering Materials and Biomolecules. Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-62226-8_12.

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Andreoni, Wanda, and Paolo Giannozzi. "Structural and Electronic Properties of C60 and C60 Derivatives in the Solid Phases: Calculations Based on Density-Functional Theory." In Physics and Chemistry of Materials with Low-Dimensional Structures. Springer Netherlands, 2000. http://dx.doi.org/10.1007/978-94-011-4038-6_8.

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Uddin, M. Jasim, David O. Olawale, Jin Yan, Justin Moore, and Okenwa O. I. Okoli. "Functional Triboluminescent Nanophase for Use in Advanced Structural Materials: A Smart Premise with Molecular and Electronic Definition." In Triboluminescence. Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-38842-7_6.

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Roduner, Emil. "Electronic Structure." In Nanoscopic Materials. Royal Society of Chemistry, 2007. http://dx.doi.org/10.1039/9781847557636-00041.

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Warnes, L. A. A. "The Structure of Solids." In Electronic Materials. Springer US, 1990. http://dx.doi.org/10.1007/978-1-4615-6893-3_1.

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Warnes, L. A. A. "The Structure of Solids." In Electronic Materials. Macmillan Education UK, 1990. http://dx.doi.org/10.1007/978-1-349-21045-9_1.

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Conference papers on the topic "Electronic Structure - Functional Materials"

1

Patel, A. R. "Exploring Electronic Structure and Optical Properties of 2D Monolayer As2S3 by First-Principle’s Calculation." In Functional Materials and Applied Physics. Materials Research Forum LLC, 2022. http://dx.doi.org/10.21741/9781644901878-8.

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Abstract. In the present work, the structural, electronic and optical properties of the 2D monolayer As2S3 have been systematically investigated by the first principles calculations. The monolayer As2S3 has stable structure in the 2D oblique lattice which is confirm by phonon dispersion. Here, the elemental projected band-structure and density of states of the monolayer As2S3 have been determined by using HSE functional. The calculated bandgap of the monolayer As2S3 has 3.29 eV (of the indirect nature). In the optical properties, the complex dielectric function and optical absorption spectrum have been studied. The results suggest that the 2D monolayer As2S3 as hopeful candidate for potential applications in nano-electronics and opto-electronics.

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Patel, V. R. "Structural, Electronic and Optical Properties of 2D Monolayer and Bilayer CoO2." In Functional Materials and Applied Physics. Materials Research Forum LLC, 2022. http://dx.doi.org/10.21741/9781644901878-6.

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Abstract. In present study, structural, electronic, and optical absorption properties of two dimensional (2D) monolayer and bilayer CoO2 have been calculated by using the density functional theory. From the electronic band-structures of monolayer CoO2 and bilayer CoO2, these materials show metallic (conducting) behavior. The Optical absorption of monolayer and bilayer CoO2 begins from the infrared region to visible region and maximum absorption in ultraviolet region of the electromagnetic spectrum. Results suggest that the monolayer and bilayer CoO2 may be utilized for the optoelectronic applications and nano electronics.

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Kumar, S. "Theoretical Investigation of Ballistic Electron Transport in Au and Ag Nanoribbons." In Functional Materials and Applied Physics. Materials Research Forum LLC, 2022. http://dx.doi.org/10.21741/9781644901878-5.

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Abstract. We have systematically investigated the ballistic electron transport in gold and silver nanoribbons using first principle methods. The electronic structure calculation is carried out using the “density functional theory” (DFT) within the “SIESTA” code. While the electronic transport is studied using the “non-equilibrium Green’s function” (NEGF) method combined with the “Landauer-Buttiker” (LB) approach. We have explored the transport along both the armchair (AC) and zigzag (ZZ) directions. Interestingly, both elements turn semiconducting in the AC-configuration, and their band gap oscillates with increasing width of the nanoribbon. On the other hand, nanoribbons retain metallic character in the ZZ-configuration, with a quantized electrical conductance 4G0 for sufficiently small width and temperatures as high as nearly 200 K; G0=2e2/h, is the elementary quanta of electrical conductance. At zero bias, electronic thermal conductance in each system increases non-linearly with temperature. More is the width of nanoribbons, more is the electronic contribution to heat transport. Further, to assess the utility of nanoribbons in thermoelectric devices, we have calculated the room-temperature Seebeck coefficient S. It is found to evince an oscillatory structure as a function of electrochemical potential μ of electrodes, with pronounced peaks (nearly -118 μV/K in the narrowest gold nanoribbon considered) in the AC-configuration. The maximum S achieved is seen to be comparable to the atomic chains of these elements in linear, ladder and zigzag topologies, suggesting practical importance of nanoribbons as thermoelectric sensors in nanoelectronic devices.

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Hoisie, Adolfy, Stefan Goedecker, and Jurg Hutter. "Electronic structure of materials using self-interaction corrected density functional theory." In the 1996 ACM/IEEE conference. ACM Press, 1996. http://dx.doi.org/10.1145/369028.369132.

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GAGLIARDI, LAURA, and CHRISTOPHER J. CRAMER. "MODELLING METAL–ORGANIC FRAMEWORKS AND OTHER FUNCTIONAL MATERIALS WITH ELECTRONIC STRUCTURE THEORIES." In 25th Solvay Conference on Chemistry. WORLD SCIENTIFIC, 2021. http://dx.doi.org/10.1142/9789811228216_0010.

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Mishra, P. "Prediction of Electronic and Optical Properties of Boron Selenide BSe (2H) monolayer based on First-Principles." In Functional Materials and Applied Physics. Materials Research Forum LLC, 2022. http://dx.doi.org/10.21741/9781644901878-9.

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Abstract. In this study, we examined some properties of 2D monolayer of Boron selenide BSe (2H) such as structural, electronic and optical properties. The BSe (2H) monolayer has an indirect bandgap of 2.62eV from Γ to M points. We explored from density of states (DOS), in valance band close to fermi level 4p state of selenium (Se) atom is hybridized with 2p state of B atom, but close to lower part of conduction band 2p state of boron (B) atom is ascendant over the 4p state of selenium atom. We have also calculated optical parameter like imaginary and real component of dielectric function, refractive index, absorption coefficient from random phase approximation method(RPA).

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Singh, Birender, and Pradeep Kumar. "Density functional study of ACa2Fe4As4F2 (A = K, Rb): Electronic structure, unconventional superconductors." In NATIONAL CONFERENCE ON ADVANCED MATERIALS AND NANOTECHNOLOGY - 2018: AMN-2018. Author(s), 2018. http://dx.doi.org/10.1063/1.5052071.

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Satish, D. "Ionization Potentials of Nucleic Acid Intercalators." In Functional Materials and Applied Physics. Materials Research Forum LLC, 2022. http://dx.doi.org/10.21741/9781644901878-12.

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Abstract. Nucleic acid based electronic devices have attracted particular interest over the past two decades due to its ability of long-range charge transport and self-assembly. The π-π interactions of the stacked bases are believed to be responsible for the long-range charge transport. The insertion of intercalators could alter electronic structure of the host nucleic acids which may influence the charge transport through the nucleic acid. The influence of intercalators on charge transport through the host nucleic acids largely depends on ionization potentials of the intercalators. Therefore, in this work we intend to determine vertical and adiabatic ionization potentials of the nucleic acid intercalators by using density functional theory calculations using Gaussian 16 package. We also explore the role of solvent and discuss the significance of ionization potential values in comparison with the ionization potential values of nucleic acid bases. Ionization Potential values of these intercalators range from 7.67 eV to 11.12 eV and 4.5 eV to 6.46 eV in vacuum and aqueous medium, respectively. Daunomycin is found to have lowest ionization potential value in vacuum as well as in aqueous medium. On the other hand, Proflavine (Anthraquinone) has highest ionization potential value in vacuum (aqueous medium). Non-planar intercalators exhibit distinct vertical and adiabatic ionization potential values and decrease drastically upon solvation.

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Shukla, V. "The Performance Study of CIGS Solar Cell by SCAPS-1D Simulator." In Functional Materials and Applied Physics. Materials Research Forum LLC, 2022. http://dx.doi.org/10.21741/9781644901878-10.

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Abstract: The reference structure was simulated by SCAPS-1D simulator. The simulation result showed the effect of CIGS thickness, band gap and effect of EBR on the cell performance. From the simulation it could be seen that all parameters were sharply affected below CIGS thickness of 1000 nm due to increase of recombination velocity at back contact and poor absorption. Open circuit voltage was improved by CIGS thickness and band gap. Reference structure showed 18.78% efficiency after simulation with CIGS thickness of 3000 nm and band gap of 1.15 eV. The back electron reflector (EBR) had been inserted to reduce the effect of back contact recombination. With EBR cell performance was significantly improved. The proposed structure showed 19.30% efficiency with CIGS thickness of 1000 nm.

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Wu, Weigen. "Density Functional Theory Calculation on Electronic Structure and Optical Properties of Copper Doped SnO2." In 2015 International Conference on Materials, Environmental and Biological Engineering. Atlantis Press, 2015. http://dx.doi.org/10.2991/mebe-15.2015.123.

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Reports on the topic "Electronic Structure - Functional Materials"

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Rez, Peter. Electronic Structure of Lithium Battery Materials. Office of Scientific and Technical Information (OSTI), 2007. http://dx.doi.org/10.2172/920363.

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Car, Roberto. Electronic Structure Theory and Novel Materials. Office of Scientific and Technical Information (OSTI), 2022. http://dx.doi.org/10.2172/1860622.

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Robertson, Ian M., and Duane D. Johnson. Reversible Hydrogen Storage Materials – Structure, Chemistry, and Electronic Structure. Office of Scientific and Technical Information (OSTI), 2014. http://dx.doi.org/10.2172/1134549.

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Joyce, John J. Electronic Structure of Plutonium Materials from Photoemission. Office of Scientific and Technical Information (OSTI), 2016. http://dx.doi.org/10.2172/1239080.

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Isaacs, Eric B. Electronic structure and phase stability of strongly correlated electron materials. Office of Scientific and Technical Information (OSTI), 2016. http://dx.doi.org/10.2172/1477791.

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Freeman, Arthur J., Oleg Y. Kontsevoi, Yuri N. Gornostyrev, and Nadezhda I. Medvedeva. Fundamental Electronic Structure Characteristics and Mechanical Behavior of Aerospace Materials. Defense Technical Information Center, 2008. http://dx.doi.org/10.21236/ada480633.

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Nelson, A., J. Dunn, T. van Buuren, and R. Smith. Direct Characterization of the Electronic Structure of Shocked and Heated Materials. Office of Scientific and Technical Information (OSTI), 2004. http://dx.doi.org/10.2172/15009787.

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Williams, Timothy J., Ramesh Balakrishnan, Volker Blum, et al. Electronic Structure-Based Discovery of Hybrid Photovoltaic Materials on Next-Generation HPC Platforms. Office of Scientific and Technical Information (OSTI), 2017. http://dx.doi.org/10.2172/1490826.

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Martins, Henrique, Giuseppina Conti, Lorenz Falling, et al. Correlating tomographic chemical inhomogeneity and low energy electronic structure in layered quantum materials. Office of Scientific and Technical Information (OSTI), 2023. http://dx.doi.org/10.2172/1963495.

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Zuo, Zhiqi. A theoretical study of the electronic structure of Invar Fe*3Pt and related materials. Office of Scientific and Technical Information (OSTI), 1997. http://dx.doi.org/10.2172/453769.

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