玻尔兹曼输运在热电势的运用.pdfVIP

Computer Physics Communications 175 (2006) 67–71 /locate/cpc BoltzTraP. A code for calculating band-structure dependent quantities ✩ Georg K.H. Madsen a,∗ , David J. Singh b a Department of Chemistry, University of Aarhus, DK-8000 Århus C, Denmark b Condensed Matter Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6032, USA Received 25 September 2005; accepted 3 March 2006 Available online 2 May 2006 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