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

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

Research output: Contribution to journalArticlepeer-review

176 Scopus citations

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 CoSb3 and CoGe3/2S3/2.

Original languageEnglish
Pages (from-to)422-429
Number of pages8
JournalComputer Physics Communications
Volume185
Issue number1
DOIs
StatePublished - Jan 2014

Keywords

  • Band interpolation
  • Band velocities
  • Maximally-localized Wannier functions
  • Thermoelectric properties
  • Wannier90

Fingerprint

Dive into the research topics of 'BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis'. Together they form a unique fingerprint.

Cite this