BoltzTraP. A code for calculating band-structure dependent quantities

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. © 2006 Elsevier B.V. All rights reserved.