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

By Georg K. H. Madsen, Jesús Carrete, Matthieu J. Verstraete. Computer Physics Communications, 2017

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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. Program summary Program Title: BoltzTraP2 Program Files doi: http://dx.doi.org/10.17632/bzb9byx8g8.1 Licensing provisions: GPLv3 Programming language: Python and C++ External routines/libraries: NumPy, SciPy, Matplotlib, spglib, ase, fftw, VTK, netCDF4, Eigen Nature of problem: Calculating the transport coefficients using the linearized Boltzmann transport equation within the relaxation time approximation. Solution method: Smoothed Fourier interpolation

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/d7f68221d30c83b9660a038eed549cb1208bdce4