BoltzTraP. A code for calculating band-structure dependent quantities
By Georg K. H. Madsen, David J. Singh. Computer Physics Communications, 2006
5,465 citations recorded by the source corpus.
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.
Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/dfcb404dad249cdacb4ef7768d4641ff2ca0af95
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