BoltzTraP. A code for calculating band-structure dependent quantities
Georg K. H. Madsen, David J. Singh
TL;DR
BoltzTraP is a computational tool that uses Fourier interpolation of band structures to accurately calculate semi-classic transport coefficients, improving upon previous methods within Boltzmann theory.
Contribution
Introduces BoltzTraP, a novel code utilizing Fourier interpolation for precise calculation of transport properties from band structures.
Findings
Excellent agreement with previous calculations
Effective Fourier interpolation of bands
Reliable transport coefficient predictions
Abstract
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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