First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals

Abstract

We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be calculated efficiently by incorporating recent numerical techniques to estimate anharmonic force constants. The validity of our approach is demonstrated through applications to cubic strontium titanate, where overall good agreements with experimental data are obtained for phonon frequencies and lattice thermal conductivity. We also show the feasibility of highly accurate calculations based on a hybrid exchange-correlation functional within the present framework. Our method provides a new way for studying lattice dynamics in severely anharmonic materials where the standard harmonic approximation and the perturbative approach break down.

11 pages, 6 figures

References in corpus (42)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Phonons and related properties of extended systems from density-functional perturbation theory
• Gaussian Approximation Potentials: the accuracy of quantum mechanics, without the electrons
• Conventional superconductivity at 203 K at high pressures
• Distribution of phonon lifetime in Brillouin zone
• Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene
• Giant Anharmonic Phonon Scattering in PbTe
• Lattice dynamics of anharmonic solids from first principles
• Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO${}_3$ with first-principles anharmonic force constants
• Phonon-phonon interactions in transition metals
• Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
• What is moving in hybrid halide perovskite solar cells?
• Phonon anharmonicities in graphite and graphene
• Discovery of low thermal conductivity compounds with first-principles anharmonic lattice dynamics calculations and Bayesian optimization
• Temperature dependent effective third order interatomic force constants from first principles
• Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: application to platinum and palladium hydrides
• Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory
• Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids
• Lattice anharmonicity and thermal conductivity from compressive sensing of first-principles calculations
• First-Principles Theory of Anharmonicity and the Inverse Isotope Effect in Superconducting Palladium-Hydride Compounds
• Ab initio variational approach for evaluating lattice thermal conductivity
• Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study
• Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
• Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling
• Compressive sensing as a new paradigm for model building
• Anharmonic properties from a generalized third order ab~initio approach: theory and applications to graphite and graphene
• Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress
• Thermal Anharmonic Effects in PbTe from First Principles
• Effect of van Hove singularities on high-Tc superconductivity in H3S
• Highly Anistoropic Thermal Conductivity of Arsenene: An ab initio Study
• Strong anharmonicity induces quantum melting of charge density wave in 2H-NbSe$\_2$ under pressure
• Glass-like thermal conductivity in SrTiO3 thermoelectrics induced by A-site vacancies
• Anharmonic phonon frequency shift in MgB2
• A sparse representation for potential energy surface
• Anharmonic stabilization of the high-pressure simple cubic phase of calcium
• First-principles calculations of phonon frequencies, lifetimes and spectral functions from weak to strong anharmonicity: the example of palladium hydrides
• First-principles interatomic potentials for ten elemental metals via compressed sensing
• Anomalous thermal conductivity and suppression of negative thermal expansion in ScF3
• High throughput thermal conductivity of high temperature solid phases: The case of oxide and fluoride perovskites
• Giant anharmonicity suppresses superconductivity in AlH${}_3$ under pressure
• Anharmonic nuclear motion and the relative stability of hexagonal and cubic ice

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