Publications in Scientific Journals:
G.K.H. Madsen, J. Carrete, M. J. Verstraete:
"BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients";
Computer Physics Communications,
231
(2018),
140;
145 pages.
English 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 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
"Official" electronic version of the publication (accessed through its Digital Object Identifier - DOI)
http://dx.doi.org/10.1016/j.cpc.2018.05.010
Created from the Publication Database of the Vienna University of Technology.