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research article

Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations

Gresch, Dominik
•
Wu, QuanSheng  
•
Winkler, Georg W.
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October 30, 2018
Physical Review Materials

Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this work, we extend the existing methodology of creating Wannier tight-binding models from first-principles calculations by introducing the symmetrization post-processing step, which enables the production of Wannier-like models that respect the symmetries of the considered crystal. Furthermore, we implement automatic workflows, which allow for producing a large number of tight-binding models for large classes of chemically and structurally similar compounds or materials subject to external influence such as strain. As a particular illustration, these workflows are applied to strained III-V semiconductor materials. These results can be used for further study of topological phase transitions in III-V quantum wells.

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Type
research article
DOI
10.1103/PhysRevMaterials.2.103805
Web of Science ID

WOS:000448757600001

Author(s)
Gresch, Dominik
Wu, QuanSheng  
Winkler, Georg W.
Haeuselmann, Rico
Troyer, Matthias
Soluyanov, Alexey A.
Date Issued

2018-10-30

Publisher

AMER PHYSICAL SOC

Published in
Physical Review Materials
Volume

2

Issue

10

Article Number

103805

Subjects

Materials Science, Multidisciplinary

•

Materials Science

•

majorana fermions

•

electron-gas

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semiconductors

•

parameters

•

system

•

alloys

•

tool

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
C3MP  
Available on Infoscience
December 13, 2018
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/152164
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