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

2013/05/07 by Giovanni Pizzi, Dmitri Volja, Boris Kozinsky +2 · 2 citations
Physics and Astronomy · #cond-mat.mtrl-sci

paper · pdf · doi:10.1016/j.cpc.2013.09.015

published as Comp. Phys. Comm. 185, 422-429 (2014) · 19 pages, 7 figures

arxiv created 2013/05/07 · arxiv updated 2013/11/22

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 CoGe_3/2S_3/2.

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