BoltzTraP. A code for calculating band-structure dependent quantities

Details BoltzTraP. A code for calculating band-structure dependent quantities BoltzTraP. A code for calculating band-structure dependent quantities

2006-02-08

arxiv.org/abs/cond-mat/0602203v1

Physics

Condensed Matter

Materials Science

Scientific paper

10.1016/j.cpc.2006.03.007

A program for calculating the semi-classic transport coefficients is described. It is based on a smoothed Fourier interpolation of the bands. From this analytical representation we calculate the derivatives necessary for the transport distributions. The method is compared to earlier calculations, which in principle should be exact within Boltzmann theory, and a very convincing agreement is found.

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