Band inversion mechanism in topological insulators: A guideline for materials design

Alteration of the topological order by band inversion is a key ingredient of a topologically nontrivial material. Using first-principles calculations for HgTe, PtScBi, and B sub(2) Se sub(3), we argue that it is not accurate to ascribe the band inversion to the spin-orbit coupling. Instead, scalar r...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2012-06, Vol.85 (23), Article 235401
Main Authors: Zhu, Zhiyong, Cheng, Yingchun, Schwingenschlögl, Udo
Format: Article
Language:English
Subjects:
Condensed matter
Distortion
Guidelines
Insulators
Inversions
Searching
Spin-orbit interactions
Topology
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Summary:Alteration of the topological order by band inversion is a key ingredient of a topologically nontrivial material. Using first-principles calculations for HgTe, PtScBi, and B sub(2) Se sub(3), we argue that it is not accurate to ascribe the band inversion to the spin-orbit coupling. Instead, scalar relativistic effects and/or lattice distortions are found to be essential. Therefore, the search for topologically nontrivial materials should focus on band shifts due to these mechanisms rather than spin-orbit coupling. We propose an effective scheme to search for new topological insulators.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.85.235401