BoltzTraP. A code for calculating band-structure dependent quantities

Published: 1 July 2006| Version 1 | DOI: 10.17632/9gx4dy6j9c.1
Georg K.H. Madsen, David J. Singh


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. Title of program: BoltzTrap Catalogue Id: ADXU_v1_0 Nature of problem Analytic expansion of energy-bands. Calculation of semi-classic integrals Versions of this program held in the CPC repository in Mendeley Data ADXU_v1_0; BoltzTrap; 10.1016/j.cpc.2006.03.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics