Boltztrap. A code for calculating band-structure dependent quantities

DOI10.1016/J.CPC.2006.03.007MaRDI QIDQ710031zbMATH OpenOpenAlexFDO

Authors Georg K. H. Madsen, David J. Singh

Publication date 18 October 2010

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/cond-mat/0602203

zbMATH Keywords

conductivityFourier expansionHall effectthermopower\texttt{Boltztrap}Boltzmann theory

Mathematics Subject Classification ID

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.

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Cites work

• scientific article; zbMATH DE number 1501542 (Why is no real title available?)
• An updated set of basic linear algebra subprograms (BLAS)
• Electrons and phonons. Reprint

Cited in

(9)

• \texttt{AMMCR}: ab initio model for mobility and conductivity calculation by using Rode algorithm
• \textsc{Perturbo}: a software package for \textit{ab initio} electron-phonon interactions, charge transport and ultrafast dynamics
• \textsc{BoltzWann}: a code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
• Boltztrap
• Numerical solver for the time-dependent far-from-equilibrium Boltzmann equation
• ShengBTE: a solver of the Boltzmann transport equation for phonons
• Perturbation approach to \textit{ab initio} effective mass calculations
• Electronic and thermoelectric properties of pure and alloys In\(_{2}\)O\(_{3}\) transparent conductors
• WanTiBEXOS: a Wannier based tight binding code for electronic band structure, excitonic and optoelectronic properties of solids

Describes a project that uses

Uses Software

• WIEN2k

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