First|principles calculations of lattice dynamics and thermal ...

First-principles calculations of lattice dynamics and thermal ... - Nature

Although the theory of lattice dynamics was established six decades ago, its accurate implementation for polar solids using the direct (or ...

First-principles calculations of lattice dynamics and ... - NASA ADS

Although the theory of lattice dynamics was established six decades ago, its accurate implementation for polar solids using the direct (or supercell, ...

First-principles calculations of lattice dynamics and thermal ...

It arises from the fact that the vibration-induced polarization breaks the lattice periodicity, whereas periodic boundary conditions are required by typical ...

First-principles phonon calculations for lattice dynamics, thermal ...

Abstract page for arXiv paper 2112.11048: First-principles phonon calculations for lattice dynamics, thermal expansion and lattice thermal ...

(PDF) First-principles calculations of lattice dynamics and thermal ...

a b s t r a c t Using first principles density functional theoretical calculations, the present paper reports a systematic nonspin and spin ...

First-principles calculations of lattice dynamics and thermodynamic ...

Systematic first-principles calculations were performed to study the lattice dynamics of Yb14MnSb11 and hence to obtain a wide range of its ...

First-principles calculations of lattice thermal conductivity in ...

Accurate and reliable first-principles simulations of lattice thermal conductivity ( κ L ) of highly anharmonic crystals have long been challenging.

First-principles phonon calculations for lattice dynamics, thermal ...

This study presents the first-principles phonon calculations to understand the experimental thermal expansion ... alpha(T) ... and lattice thermal conductivity ...

First-principles phonon calculations on the lattice dynamics and ...

Highlights · The lattice dynamics of TbZn and TbCu are calculated from DFPT. · Thermodynamics of TbZn and TbCu are obtained from QHA. · The thermoelasticity of ...

First-principles phonon calculations for lattice dynamics, thermal ...

First-principles phonon calculations for lattice dynamics, thermal expansion and lattice thermal conductivity of CoSi in the high temperature ...

First-principles calculations of lattice dynamics and thermodynamic ...

Systematic first-principles calculations were performed to study the lattice dynamics of Yb14MnSb11 and hence to obtain a wide range of its thermodynamic ...

First-principles studies of lattice dynamics and thermal properties of ...

We present the results of a mixed-space approach, based on first-principles calculations, to investigate phonon dispersions and thermal ...

First-principles calculations of the lattice thermal conductivity of the ...

Thermal conductivity depends strongly on pressure, explaining the dynamical stability of super-plumes. The dependence on temperature and composition is weak in ...

First-principles study on the lattice dynamics and thermodynamic ...

The lattice dynamics and thermodynamic properties of Cu2GeSe3 are investigated by first-principles calculations. The obtained phonon ...

Phonon properties and thermal conductivity from first principles ...

Workflow for obtaining phonon properties and thermal conductivity from density functional theory (DFT) calculations, lattice dynamics ...

Phonon properties and thermal conductivity from first principles ...

tional framework based on first principles calculations, lattice dynamics calculations, and the Boltzmann transport equation. (BTE) for ...

Phys. Rev. B 95, 024311 (2017) - First-principles calculation of ...

First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, S b 2 ⁢ T e 3 , and G e 2 ...

Study on lattice dynamics and thermal conductivity of fluorite AF2 (A ...

In this work, we use first-principles calculations, combined with self-consistent phonon theory, compressive sensing lattice dynamics and the Boltzmann ...

First-principles calculations of lattice dynamics and thermal ... - OUCI

AbstractAlthough the theory of lattice dynamics was established six decades ago, its accurate implementation for polar solids using the direct (or supercell ...

Lattice dynamics and thermal properties of SrHfO>3> by first ...

First-principles lattice dynamics calculations are systematically made on four polymorphs of SrHfO3. The hierarchy of the total energy at the ground state ...