ShengBTE: A solver of the Boltzmann transport equation for phonons
ShengBTE is a software package for computing the lattice thermal conductivity of crystalline
bulk materials and nanowires with diffusive boundary conditions. It is based on a full iterative …
bulk materials and nanowires with diffusive boundary conditions. It is based on a full iterative …
Distributions of phonon lifetimes in Brillouin zones
Lattice thermal conductivities of zincblende-and wurtzite-type compounds with 33
combinations of elements are calculated with the single-mode relaxation-time approximation …
combinations of elements are calculated with the single-mode relaxation-time approximation …
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 …
AFLOW: An automatic framework for high-throughput materials discovery
Recent advances in computational materials science present novel opportunities for
structure discovery and optimization, including uncovering of unsuspected compounds and …
structure discovery and optimization, including uncovering of unsuspected compounds and …
Phonon-limited mobility in -type single-layer MoS from first principles
We study the phonon-limited mobility in intrinsic n-type single-layer MoS 2 for temperatures
T> 100 K. The materials properties including the electron-phonon interaction are calculated …
T> 100 K. The materials properties including the electron-phonon interaction are calculated …
Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline
We investigate the microscopic mechanisms of ultralow lattice thermal conductivity (κ l) in Tl
3 VSe 4 by combining a first principles density functional theory based framework of …
3 VSe 4 by combining a first principles density functional theory based framework of …
Theory of cross phenomena and their coefficients beyond Onsager theorem
ZK Liu - Materials Research Letters, 2022 - Taylor & Francis
Cross phenomena, representing responses of a system to external stimuli, are ubiquitous
from quantum to macro scales. The Onsager theorem is often used to describe them, stating …
from quantum to macro scales. The Onsager theorem is often used to describe them, stating …
almaBTE: A solver of the space–time dependent Boltzmann transport equation for phonons in structured materials
Abstract almaBTE is a software package that solves the space-and time-dependent
Boltzmann transport equation for phonons, using only ab-initio calculated quantities as …
Boltzmann transport equation for phonons, using only ab-initio calculated quantities as …
Electron–phonon coupling from finite differences
B Monserrat - Journal of Physics: Condensed Matter, 2018 - iopscience.iop.org
The interaction between electrons and phonons underlies multiple phenomena in physics,
chemistry, and materials science. Examples include superconductivity, electronic transport …
chemistry, and materials science. Examples include superconductivity, electronic transport …
Thermal conductivity and phonon linewidths of monolayer MoS2 from first principles
Using ab initio calculations, we have investigated the phonon linewidths and the thermal
conductivity (κ) of monolayer MoS 2. κ for a typical sample size of 1 μm is 83 W/m K at room …
conductivity (κ) of monolayer MoS 2. κ for a typical sample size of 1 μm is 83 W/m K at room …