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research article

Interplay between spin-orbit coupling and crystal-field effect in topological insulators

Lee, Hyungjun  
•
Yazyev, Oleg V.  
2015
Journal of Physics: Condensed Matter

Band inversion, one of the key signatures of time-reversal invariant topological insulators (TIs), arises mostly due to the spin-orbit (SO) coupling. Here, based on ab initio density-functional calculations, we report a theoretical investigation of the SO-driven band inversion in isostructural bismuth and antimony chalcogenide TIs from the viewpoint of its interplay with the crystal-field effect. We calculate the SO-induced energy shift of states in the top valence and bottom conduction manifolds and reproduce this behavior using a simple one-atom model adjusted to incorporate the crystal-field effect. The crystal-field splitting is shown to compete with the SO coupling, that is, stronger crystal-field splitting leads to weaker SO band shift. We further show how both these effects can be controlled by changing the chemical composition, whereas the crystal-field splitting can be tuned by means of uniaxial strain. These results provide a practical guidance to the rational design of novel TIs as well as to controlling the properties of existing materials.

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Type
research article
DOI
10.1088/0953-8984/27/28/285801
Web of Science ID

WOS:000357498200008

Author(s)
Lee, Hyungjun  
•
Yazyev, Oleg V.  
Date Issued

2015

Publisher

Iop Publishing Ltd

Published in
Journal of Physics: Condensed Matter
Volume

27

Issue

28

Article Number

285801

Subjects

topological insulator

•

spin-orbit interaction

•

crystal field effect

•

first-principles calculations

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
C3MP  
Available on Infoscience
September 28, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/118911
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