Band inversion mechanism in topological insulators: A guideline for materials design
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Computational Physics and Materials Science (CPMS)
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AbstractAlteration 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.
CitationZhu Z, Cheng Y, Schwingenschlögl U (2012) Band inversion mechanism in topological insulators: A guideline for materials design. Phys Rev B 85. doi:10.1103/PhysRevB.85.235401.
PublisherAmerican Physical Society (APS)
JournalPhysical Review B