BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients

Published: 04-06-2018| Version 1 | DOI: 10.17632/bzb9byx8g8.1
Georg K. H. Madsen,
Jesús Carrete,
Matthieu J. Verstraete


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 k-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.