4.7 Article

BoltzTraP. A code for calculating band-structure dependent quantities

Journal

COMPUTER PHYSICS COMMUNICATIONS
Volume 175, Issue 1, Pages 67-71

Publisher

ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2006.03.007

Keywords

Boltzmann theory; conductivity; Hall effect; thermopower; Fourier expansion

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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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