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

Zhiyong Zhu, Yingchun Cheng, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

60 Scopus citations

Abstract

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 Bi2Se3, 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.
Original languageEnglish (US)
JournalPhysical Review B
Volume85
Issue number23
DOIs
StatePublished - Jun 1 2012

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