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

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}.

19 pages, 7 figures

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• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
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• Phonon anharmonicities in graphite and graphene
• Exponential localization of Wannier functions in insulators
• Spectral and Fermi surface properties from Wannier interpolation
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