Survey of ab initio phonon thermal transport
The coupling of lattice dynamics and phonon transport methodologies with density
functional theory has become a powerful tool for calculating lattice thermal conductivity (κ) …
functional theory has become a powerful tool for calculating lattice thermal conductivity (κ) …
First-principles lattice dynamics method for strongly anharmonic crystals
T Tadano, S Tsuneyuki - Journal of the Physical Society of Japan, 2018 - journals.jps.jp
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 …
anharmonic effects nonperturbatively. The method is based on the self-consistent phonon …
Self-consistent phonon calculations of lattice dynamical properties in cubic with first-principles anharmonic force constants
T Tadano, S Tsuneyuki - Physical Review B, 2015 - APS
We present an ab initio framework to calculate anharmonic phonon frequency and phonon
lifetime that is applicable to severely anharmonic systems. We employ self-consistent …
lifetime that is applicable to severely anharmonic systems. We employ self-consistent …
Phonon properties and thermal conductivity from first principles, lattice dynamics, and the Boltzmann transport equation
AJH McGaughey, A Jain, HY Kim, B Fu - Journal of Applied Physics, 2019 - pubs.aip.org
ABSTRACT A computational framework for predicting phonon frequencies, group velocities,
scattering rates, and the resulting lattice thermal conductivity is described. The underlying …
scattering rates, and the resulting lattice thermal conductivity is described. The underlying …
Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of
materials with an electric dipole that can be switched by external electric fields …
materials with an electric dipole that can be switched by external electric fields …
Anharmonicity-induced phonon hardening and phonon transport enhancement in crystalline perovskite
We investigated the effects of cubic and quartic anharmonicity on lattice dynamics and
thermal transport in highly anharmonic BaZrO 3 crystal over a wide temperature range (300 …
thermal transport in highly anharmonic BaZrO 3 crystal over a wide temperature range (300 …
Phonon thermal Hall effect in strontium titanate
It has been known for more than a decade that phonons can produce an off-diagonal
thermal conductivity in the presence of a magnetic field. Recent studies of thermal Hall …
thermal conductivity in the presence of a magnetic field. Recent studies of thermal Hall …
Thermal phonon engineering by tailored nanostructures
Phonon engineering is expected to contribute to further development of various fields and
technologies such as electronics, photonics, thermal engineering, and materials science …
technologies such as electronics, photonics, thermal engineering, and materials science …
Thermal transport and phonon hydrodynamics in strontium titanate
We present a study of thermal conductivity, κ, in undoped and doped strontium titanate in a
wide temperature range (2–400 K) and detecting different regimes of heat flow. In undoped …
wide temperature range (2–400 K) and detecting different regimes of heat flow. In undoped …
Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in Perovskite from First Principles
Structural phase transitions and soft phonon modes pose a long-standing challenge to
computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we …
computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we …