\textsc{BoltzWann}: a code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

DOI10.1016/J.CPC.2013.09.015MaRDI QIDQ313907zbMATH OpenOpenAlexDBLPWikidataFDO

Authors Giovanni Pizzi, Dmitri Volja, Boris Kozinsky, Marco Fornari, Nicola Marzari

Publication date 12 September 2016

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

Full work available at URL https://arxiv.org/abs/1305.1587

zbMATH Keywords

band interpolationband velocitiesmaximally-localized Wannier functionsthermoelectric propertiesWannier90

Mathematics Subject Classification ID

Boltzmann equations (35Q20) Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Transport processes in time-dependent statistical mechanics (82C70)

Abstract: We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved in the constant relaxation-time approximation and band energies and band derivatives are obtained via Wannier interpolations. Thanks to the exponential localization of the Wannier functions obtained, very high accuracy in the Brillouin zone integrals can be achieved with very moderate computational costs. Moreover, the analytical expression for the band derivatives in the Wannier basis resolves any issues that may occur when evaluating derivatives near band crossings. The code is tested on binary and ternary skutterudites CoSb_3 and CoGe_{3/2}S_{3/2}.

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Cites work

• Electronic Structure
• EPW: a program for calculating the electron-phonon coupling using maximally localized Wannier functions
• scientific article; zbMATH DE number 3208114 (Why is no real title available?)
• scientific article; zbMATH DE number 3196991 (Why is no real title available?)
• Wannier90: A tool for obtaining maximally-localised Wannier functions

Cited in

(10)

• WanTiBEXOS: a Wannier based tight binding code for electronic band structure, excitonic and optoelectronic properties of solids
• ShengBTE: a solver of the Boltzmann transport equation for phonons
• woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement
• EPW: a program for calculating the electron-phonon coupling using maximally localized Wannier functions
• \texttt{Wien2wannier}: from linearized augmented plane waves to maximally localized Wannier functions
• A non-iterative method for vertex corrections of the Kubo formula for electric conductivity
• Interface tool from Wannier90 to RESPACK: \texttt{wan2respack}
• \textsc{Perturbo}: a software package for \textit{ab initio} electron-phonon interactions, charge transport and ultrafast dynamics
• Boltztrap. A code for calculating band-structure dependent quantities
• Wannier90: A tool for obtaining maximally-localised Wannier functions

Describes a project that uses

Uses Software

• BoltzWann

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