BoltzTraP. A code for calculating band-structure dependent quantities

被引：4979

作者：

Madsen, Georg K. H. ^{[1
]}

Singh, David J.

机构：

[1] Univ Aarhus, Dept Chem, DK-8000 Aarhus C, Denmark

[2] Oak Ridge Natl Lab, Condensed Matter Sci Div, Oak Ridge, TN 37831 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2006年 / 175卷 / 01期

关键词：

Boltzmann theory; conductivity; Hall effect; thermopower; Fourier expansion;

D O I：

10.1016/j.cpc.2006.03.007

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

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.

引用

页码：67 / 71

页数：5

共 23 条

[1]

Allen P. B., 1996, Quantum theory of real materials, P219

[2] BLOCH-BOLTZMANN ANALYSIS OF ELECTRICAL TRANSPORT IN INTERMETALLIC COMPOUNDS - REO3, BAPBO3, COSI2, AND PD2SI [J].

ALLEN, PB ;

SCHULZ, WW .

PHYSICAL REVIEW B, 1993, 47 (21) :14434-14439

[3] ANISOTROPIC NORMAL-STATE TRANSPORT-PROPERTIES PREDICTED AND ANALYZED FOR HIGH-TC OXIDE SUPERCONDUCTORS [J].

ALLEN, PB ;

PICKETT, WE ;

KRAKAUER, H .

PHYSICAL REVIEW B, 1988, 37 (13) :7482-7490

[4]

AMBROSCHDRAXL C, CONDMAT0402523

[5]

[Anonymous], BLAS BASIC LINEAR AL

[6]

[Anonymous], LAPACK-Linear Algebra PACKage

[7] Transport properties of composition tuned α- and β-Eu8Ga16-xGe30+x -: art. no. 165206 [J].

Bentien, A ;

Pacheco, V ;

Paschen, S ;

Grin, Y ;

Steglich, F .

PHYSICAL REVIEW B, 2005, 71 (16)

[8]

Blaha P, 2001, WIEN2K AUGMENTED PLA

[9] EXACT EXCHANGE-ONLY POTENTIALS AND THE VIRIAL RELATION AS MICROSCOPIC CRITERIA FOR GENERALIZED GRADIENT APPROXIMATIONS [J].

ENGEL, E ;

VOSKO, SH .

PHYSICAL REVIEW B, 1993, 47 (20) :13164-13174

[10] CRYSTALLINE INTERPOLATION WITH APPLICATIONS TO BRILLOUIN-ZONE AVERAGES AND ENERGY-BAND INTERPOLATION [J].

EUWEMA, RN ;

STUKEL, DJ ;

COLLINS, TC ;

DEWITT, JS ;

SHANKLAND, DG .

PHYSICAL REVIEW, 1969, 178 (03) :1419-+

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