Phonons play a crucial role in many properties of solid-state systems, and it is expected that
topological phonons may lead to rich and unconventional physics. On the basis of the …

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 …

Lattice thermal conductivities of zincblende-and wurtzite-type compounds with 33
combinations of elements are calculated with the single-mode relaxation-time approximation …

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 …

Recent advances in computational materials science present novel opportunities for
structure discovery and optimization, including uncovering of unsuspected compounds and …

The interaction between electrons and phonons underlies multiple phenomena in physics,
chemistry, and materials science. Examples include superconductivity, electronic transport …

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 …

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 …

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 …

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 …