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Elsevier, Computer Physics Communications, 6(185), p. 1747-1758, 2014

DOI: 10.1016/j.cpc.2014.02.015

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ShengBTE: A solver of the Boltzmann transport equation for phonons

Journal article published in 2014 by Wu Li, Jesús Carrete ORCID, Nebil A. Katcho, Nebil A. Katcho, Natalio Mingo
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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 solution to the Boltzmann transport equation. Its main inputs are sets of second- and third-order interatomic force constants, which can be calculated using third-party ab-initio packages. Dirac delta distributions arising from conservation of energy are approximated by Gaussian functions. A locally adaptive algorithm is used to determine each process-specific broadening parameter, which renders the method fully parameter free. The code is free software, written in Fortran and parallelized using MPI. A complementary Python script to help compute third-order interatomic force constants from a minimum number of ab-initio calculations, using a real-space finite-difference approach, is also publicly available for download. Here we discuss the design and implementation of both pieces of software and present results for three example systems: Si, InAs and lonsdaleite.