BoltzTraP. A code for calculating band-structure dependent quantities
Georg K.H. Madsen
David J. Singh
10.17632/9gx4dy6j9c.1
https://mendeley.figshare.com/articles/dataset/BoltzTraP_A_code_for_calculating_band-structure_dependent_quantities/11332472
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)
2019-12-06 07:32:58
Surface Science
Condensed Matter Physics
Computational Physics