Paper Info
Title
An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis.
Abstract
BoltzWann is a 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. We present here an updated version of the BoltzWann code, which is now fully integrated within Wannier90 version 2.0, with minor bug fixes and the possibility to study also two-dimensional systems.
Year
DOI
Venue
2014
10.1016/j.cpc.2014.05.004
Computer Physics Communications
Keywords
Field
DocType
Maximally-localized Wannier functions,Wannier90,Band interpolation,Band velocities,Thermoelectric properties
Semiclassical physics,Brillouin zone,Exponential function,Mathematical analysis,Quantum mechanics,Interpolation,Wannier function,Boltzmann constant,Thermoelectric effect,Basis set,Mathematics
Journal
Volume
Issue
ISSN
185
8
0010-4655
Citations 
PageRank 
References 
1
0.37
0
Authors
5
Name
Order
Citations
PageRank
Giovanni Pizzi1202.94
Dmitri Volja220.74
Boris Kozinsky3112.12
Marco Fornari421.08
Nicola Marzari5328.81