Academic literature on the topic 'Anharmonicitées'
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Journal articles on the topic "Anharmonicitées"
Singh, Hempal, Anu Singh, Vinod Ashokan, and B. D. Indu B. D. Indu. "Signature of Anharmonicities in High Temperature Superconductors." Indian Journal of Applied Research 3, no. 4 (October 1, 2011): 35–38. http://dx.doi.org/10.15373/2249555x/apr2013/134.
Full textWu, Junjun, Lu Gem Gao, Wei Ren, and Donald G. Truhlar. "Anharmonic kinetics of the cyclopentane reaction with hydroxyl radical." Chemical Science 11, no. 9 (2020): 2511–23. http://dx.doi.org/10.1039/c9sc05632g.
Full textGastegger, Michael, Jörg Behler, and Philipp Marquetand. "Machine learning molecular dynamics for the simulation of infrared spectra." Chemical Science 8, no. 10 (2017): 6924–35. http://dx.doi.org/10.1039/c7sc02267k.
Full textKolesov, Egor A., Mikhail S. Tivanov, Olga V. Korolik, Olesya O. Kapitanova, Hak Dong Cho, Tae Won Kang, and Gennady N. Panin. "Phonon anharmonicities in supported graphene." Carbon 141 (January 2019): 190–97. http://dx.doi.org/10.1016/j.carbon.2018.09.020.
Full textGupta, Anushri, Sanjeev K. Verma, Anita Kumari, and B. D. Indu. "Generalized phonon density of states of La2−xSrxCuO4 cuprate superconductor." International Journal of Modern Physics B 33, no. 28 (November 10, 2019): 1950328. http://dx.doi.org/10.1142/s0217979219503284.
Full textINDU, B. D. "THEORY OF LATTICE SPECIFIC HEAT OF AN ISOTOPICALLY DISORDERED ANHARMONIC CRYSTAL." International Journal of Modern Physics B 04, no. 07n08 (June 1990): 1379–93. http://dx.doi.org/10.1142/s021797929000067x.
Full textFuß, Werner, Evan G. Robertson, Chris Medcraft, and Dominique R. T. Appadoo. "Vibrational Anharmonicities and Reactivity of Tetrafluoroethylene." Journal of Physical Chemistry A 118, no. 29 (July 15, 2014): 5391–99. http://dx.doi.org/10.1021/jp500811w.
Full textMassa, Néstor E., and Vólia Lemos. "Intrinsic anharmonicities in theBX42−orthorhombic sublattice." Physical Review B 33, no. 5 (March 1, 1986): 3379–83. http://dx.doi.org/10.1103/physrevb.33.3379.
Full textPiepenbring, R., and M. K. Jammari. "Anharmonicities of γ-vibrations in 168Er." Nuclear Physics A 481, no. 1 (April 1988): 81–93. http://dx.doi.org/10.1016/0375-9474(88)90474-5.
Full textXiang, Bo, Raphael F. Ribeiro, Adam D. Dunkelberger, Jiaxi Wang, Yingmin Li, Blake S. Simpkins, Jeffrey C. Owrutsky, Joel Yuen-Zhou, and Wei Xiong. "Two-dimensional infrared spectroscopy of vibrational polaritons." Proceedings of the National Academy of Sciences 115, no. 19 (April 19, 2018): 4845–50. http://dx.doi.org/10.1073/pnas.1722063115.
Full textDissertations / Theses on the topic "Anharmonicitées"
Chabane, Saadi. "Quasi Harmonic approximation breakdown : consequences on the thermal transport at extreme conditions." Electronic Thesis or Diss., Sorbonne université, 2024. https://accesdistant.sorbonne-universite.fr/login?url=https://theses-intra.sorbonne-universite.fr/2024SORUS297.pdf.
Full textThe lattice dynamics and vibrational properties of materials are typically well described by a harmonic model at low and moderate temperatures, where phonons are assumed to behave independently. However, at high temperatures, this assumption fails as phonon interactions become significant. Understanding these anharmonic interactions between lattice modes is crucial for both fundamental research and practical applications, as they significantly influence physical properties such as thermal transport and elastic properties.Thermal conductivity of the minerals constituting planetary interiors plays a key role in controlling heat transfer within planets, thereby influencing planetary dynamics and thermo-chemical history (Samuel et al., 2021). The heat flux from the core to the mantle directly impacts the degree of basal heating of the mantle, the rate of core cooling, and inner core growth, which in turn affect outer core dynamics and magnetic field generation and evolution. Thus, understanding phonon interactions provides insights into Earth's history and evolution.The aim of this thesis is to investigate the behavior of anharmonic terms at the extreme temperature and pressure conditions of Earth's lower mantle, focusing on Magnesium Oxide (MgO) which is an end-member for ferropericlase (Mg,Fe)O that constitutes 20% of the mantle's volume. This study employs Density Functional Theory (DFT) based methods, specifically Density Functional Perturbation Theory (DFPT) and the Stochastic Self-Consistent Harmonic Approximation (SSCHA). These methodologies allow access to anharmonicity up to the fourth-order (four-phonon interactions). The results will be benchmarked against Inelastic X-ray Scattering (IXS) and Infra-Red spectroscopy (IR) measurements conducted in our group at varying temperatures.Subsequently, we will discuss the thermal conductivity (TC) obtained through the Boltzmann transport equation as a function of temperature, emphasizing the importance of considering defects in the analysis of TC. We then explore the extreme conditions of Earth's lower mantle, with temperatures of thousands of Kelvin and pressures at the Mbar scale, to identify the behavior of anharmonicity in MgO throughout this region. Our theoretical treatment elucidates the microscopic origin of the observed drop in TC at the bottom of the lower mantle, attributed to the interplay between three- and four-phonon interactions and emphasizes on the importance of presence of defects on lattice thermal conductivity even at extreme T and P conditions
Ridou, Colette. "Anharmonicité et transitions de phase par rotations d'octaèdres dans les pérovskites AMX3." Grenoble : ANRT, 1985. http://catalogue.bnf.fr/ark:/12148/cb37595127k.
Full textBasire, Marie. "Anharmonicité et spectroscopie IR de systèmes moléculaires complexes : application aux hydrocarbures aromatiques polycycliques." Paris 11, 2010. http://www.theses.fr/2010PA112195.
Full textThe subject of my thesis concerns a theoretical treatment of Infra-Red (IR) spectroscopy of complex molecular systems. L have focussed in particular on Polycyclic Aromatic Hydrocarbons (PAHs). These molecules are known to be present in the InterStellar Medium (ISM) on the basis of their spectral signature in the IR region. The objective of my thesis is to probe the anharmonicity of the potential energy surface of the molecular ground states and the effect on the spectral profiles. The simulated spectra are compared to experimental measurements or observations to determine if isolated PAHs exist in the ISM. The first step was to simulate the absorption and emission spectra within the microcanonical ensemble using a multicanonical Monte Carlo procedure. In order to achieve this, l had to develop an original method based on the Wang-Landau algorithm which allows a quantum anharmonic calculation of the rovibrational density of states. For a given temperature, the IR absorption spectra of a molecule can be calculated relatively simply, and the evolution of any particular spectral profile of the different rovibrational bands can be easily studied as a function of the internaI temperature of the molecule. The emission spectra generated by an IR cascade in the electronic ground state can also be simulated by a kinetic Monte Carlo process. The same theoretical scheme has enabled the multiphotonic absorption spectra of the PAHs to be compared with the absorption spectra. Finally, the PAH IR absorption spectra as a function of temperature were also simulated using ab-initio molecular dynamics calculations (Car-Parrinello method)
Fallot, Muriel. "Recherche de l'état à trois phonons dans le 40Ca." Paris 6, 2002. https://tel.archives-ouvertes.fr/tel-00002925.
Full textProville, Laurent. "Modélisations numériques en physique des matériaux." Habilitation à diriger des recherches, Université Paul Cézanne - Aix-Marseille III, 2004. http://tel.archives-ouvertes.fr/tel-00336021.
Full textLes calculs réalisés à l'échelle atomique (dynamique moléculaire, Monte Carlo cinétique et résolution de l'équation de Schrödinger) nous ont également permis de traiter différentes problématiques fondamentales en physique et chimie des matériaux: le glissement des dislocations en solution solide, la cinétique de dépôt sur surfaces ainsi que le spectre de vibration de cristaux moléculaires. Une présentation des principaux résultats aura lieu en salle de thèse de la Faculté de St-Jérôme, Mercredi 22 decembre à 14H.
Haro, Poniatowski Emmanuel. "Étude expérimentale et théorique de l'anharmonicité dans le silicium." Paris 6, 1986. http://www.theses.fr/1986PA066066.
Full textMarronnier, Arthur. "Anharmonicity and Instabilities in Halide Perovskites for Last Generation Solar Cells." Thesis, Université Paris-Saclay (ComUE), 2018. http://www.theses.fr/2018SACLX031/document.
Full textHybrid halide perovskites (ABX3) have emerged over the past five years as absorber layers for novel high-efficiency low-cost solar cells combining the advantages of organic (molecule A) and inorganic (metal B, halogen X) materials. Very recently, fully inorganic perovskite quantum dots also shown promising efficiencies, making them a potentially stable and efficient alternative to their hybrid cousins.The aim of this PhD thesis is to study and better understand both the structural and thermodynamic instabilities of these halide perovskites, with a specific focus on purely inorganic CsPbI3 structures.We first use various ab-initio techniques, the majority of which are based on Density Functional Theory (DFT) and its linear-response approach (DFPT), to investigate the vibrational and electronic properties of the different phases of CsPbI3. While the black γ-phase, crucial for photovoltaic applications, is shown to behave harmonically around equilibrium, for the other three phases frozen phonon calculations reveal a Brillouin zone center double-well instability. We also show that avoiding the order-disorder entropy term arising from these double-well instabilities is key in order to prevent the formation of the yellow perovskitoid phase, and evidence a Rashba effect when using the symmetry breaking structures obtained through frozen phonon calculations. We then analyze the structural changes and the dynamical Rashba splitting along molecular dynamics trajectories in the light of our findings.In a second phase, we investigate the thermodynamical stability of hybrid perovskite MAPbI3. Our experimental ellipsometry-based study brings better understanding of the chemical decomposition of MAPbI3 into its two precursors, methylammonium and lead iodides, which we predicted using DFT stability diagram calculations and which we confirm by X-Ray diffraction. Last, we prove that hybrid perovskite structure MAPbI3 behaves more like inorganic compounds (high dielectric constant, low exciton binding energy) than like organic materials (low dielectric constant, high exciton binding energy)
Andrea, Luc. "Modélisation du transport thermique dans des matériaux thermoélectriques." Thesis, Paris 6, 2016. http://www.theses.fr/2016PA066122/document.
Full textThermoelectric materials provide a way to convert thermal energy into electrical energy. Nonetheless, their low efficiency is the main obstacle for global scale applications. Experimentally, specific treatments can lead to great improvement in the efficiency, mainly by lowering the thermal conductivity. This thesis is aimed at calculating from first principles, the thermal transport properties in perfect and doped half-Heusler thermoelectric materials. We begin with a theoretical analysis of the harmonic and anharmonic properties of phonons for perfect phases.The density functional theory is used to deduce the phonons lifetime from phonon-phonon interactions. The lifetimes are integrated into the Boltzmann transport equation for the phonon density, which solution allows us to compute fully ab initio the lattice thermal conductivity. The purpose of point defects is to scatter the phonons and thus reduce thermal conductivity. We developed two methods to account for the defects on thermal transport. The first one, based on a mean field approach, is suitable for the high concentration regimes. The second one in the framework of Green functions theory is used for dilute regimes. Both methods consistently show that the main reduction of thermal conductivity is already obtained within around 10 % of solute elements in NiTiSn, NiZrSn and NiHfSn
Herbane, Mustapha Saïd. "Piégeage et refroidissement laser d'ions calcium pour un étalon de fréquence optique." Aix-Marseille 1, 2002. http://www.theses.fr/2002AIX11008.
Full textLe, Cleac'H A. "Contribution à l'étude des propriétés physiques des minéraux à haute pression : Spectroscopie et calcul des grandeurs thermodynamiques de la lawsonite, des épidotes et des polymorphes de Si02." Phd thesis, Université Rennes 1, 1989. http://tel.archives-ouvertes.fr/tel-00655926.
Full textBooks on the topic "Anharmonicitées"
Joshi, Prakriti Pradhan. Contributions of Lattice Anharmonicities to Optoelectronic Properties of Lead Halide Perovskites. [New York, N.Y.?]: [publisher not identified], 2019.
Find full textBook chapters on the topic "Anharmonicitées"
MATSUO, Masayuki, Yoshifumi R. SHIMIZU, and Kenichi MATSUYANAGI. "MICROSCOPIC APPROACH TO NUCLEAR ANHARMONICITIES." In Nuclear Structure 1985, 161–75. Elsevier, 1985. http://dx.doi.org/10.1016/b978-0-444-86979-1.50016-8.
Full textDel Bene, Janet. "Anharmonicities, Isotopes, and IR and NMR Properties of Hydrogen-Bonded Complexes." In Isotope Effects In Chemistry and Biology, 153–74. CRC Press, 2005. http://dx.doi.org/10.1201/9781420028027.ch5.
Full textCHEN, L. Y., and N. J. M. HORING. "STUDY OF LENNARD-JONES CLUSTERS: EFFECTS OF ANHARMONICITIES FAR FROM SADDLE POINTS." In Spectral Sensing Research for Water Monitoring Applications and Frontier Science and Technology for Chemical, Biological and Radiological Defense, 377–84. WORLD SCIENTIFIC, 2008. http://dx.doi.org/10.1142/9789812833242_0034.
Full textConference papers on the topic "Anharmonicitées"
Piepenbring, R. "Anharmonicities in the vibrational spectra in deformed nuclei." In AIP Conference Proceedings Volume 125. AIP, 1985. http://dx.doi.org/10.1063/1.35123.
Full textFiol, Juan, Martín Zarco, Guillermo Rozas, Pablo Maceira, Alberto Lamagna, Pablo Knoblauch, Enrique Kaúl, et al. "CALCULATION OF ANHARMONICITIES IN OVERTONE MODES AND SMALL-CLUSTER SHIFTS OF SPHERICAL-TOP MOLECULES." In 69th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2014. http://dx.doi.org/10.15278/isms.2014.mg13.
Full textHoffmann, F. M., and R. A. dePaola. "High Resolution Electron Energy Loss Spectroscopy of Molecular Bond Weakening on Potassium Promoted Ru(001)." In Microphysics of Surfaces, Beams, and Adsorbates. Washington, D.C.: Optica Publishing Group, 1985. http://dx.doi.org/10.1364/msba.1985.mc4.
Full textKoperski, J., J. B. Atkinson, and L. Krause. "Laser spectroscopy of HgRG and Hg2 molecules in supersonic beams." In OSA Annual Meeting. Washington, D.C.: Optica Publishing Group, 1993. http://dx.doi.org/10.1364/oam.1993.mr.1.
Full textStark, J. B., W. H. Knox, and D. S. Chemla. "Femtosecond Spectroscopy of Quasi-Zero Dimensional Magneto-Excitons." In International Conference on Ultrafast Phenomena. Washington, D.C.: Optica Publishing Group, 1990. http://dx.doi.org/10.1364/up.1990.me2.
Full textJin, Jiaye, Knut Asmis, and Max Grellmann. "PROBING THE VIBRATIONAL WAVE PACKET DYNAMICS ON THE ELECTRONIC GROUND STATE OF NEUTRAL SILVER TETRAMER: VIBRATIONAL FREQUENCIES, ANHARMONICITIES AND ANISOTROPY." In 2022 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2022. http://dx.doi.org/10.15278/isms.2022.mh05.
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