BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
Materials Science
2018-08-01 v1
Abstract
BoltzTraP2 is a software package for calculating a smoothed Fourier expression of periodic functions and the Onsager transport coefficients for extended systems using the linearized Boltzmann transport equation. It uses only the band and -dependent quasi-particle energies, as well as the intra-band optical matrix elements and scattering rates, as input. The code can be used via a command-line interface and/or as a Python module. It is tested and illustrated on a simple parabolic band example as well as silicon. The positive Seebeck coefficient of lithium is reproduced in an example of going beyond the constant relaxation time approximation.
Cite
@article{arxiv.1712.07946,
title = {BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients},
author = {Georg K. H. Madsen and Jesús Carrete and Matthieu J. Verstraete},
journal= {arXiv preprint arXiv:1712.07946},
year = {2018}
}