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doi:10.1016/j.cpc.2006.03.007 
Copyright © 2006 Elsevier B.V. All rights reserved.
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Received 25 September 2005;
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.
Program summary
Title of program:BoltzTraP
Catalogue identifier:ADXU_v1_0
Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADXU_v1_0
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Licensing provisions:none
Programming language used:Fortran 90
Computer:The program should work on any system with a F90 compiler. The code has been tested with the Intel Fortran compiler
Operating system:Unix/Linux
RAM:bytes up to 2 GB for low symmetry, small unit cell structures
No. of lines in distributed program, including test data, etc.:1 534 213
No. of bytes in distributed program, including test data, etc.:27 473 227
Distribution format:tar.gz
External routines:The LaPack and Blas libraries are needed
Nature of problem:Analytic expansion of energy-bands. Calculation of semi-classic integrals.
Solution method:Smoothed Fourier expansion of bands.
Running time:Up to 3 hours for low symmetry, small unit cell structures.
Keywords: Boltzmann theory; Conductivity; Hall effect; Thermopower; Fourier expansion
PACS classification codes: 71.20.-b; 72.10.-d
