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dc.contributor.authorZhu, Zhiyong
dc.contributor.authorCheng, Yingchun
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2014-04-13T14:29:31Z
dc.date.available2014-04-13T14:29:31Z
dc.date.issued2012-06-01
dc.identifier.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.
dc.identifier.issn1098-0121
dc.identifier.issn1550-235X
dc.identifier.doi10.1103/PhysRevB.85.235401
dc.identifier.urihttp://hdl.handle.net/10754/315777
dc.description.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.
dc.language.isoen
dc.publisherAmerican Physical Society (APS)
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.85.235401
dc.rightsArchived with thanks to Physical Review B
dc.titleBand inversion mechanism in topological insulators: A guideline for materials design
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalPhysical Review B
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionDepartment of Materials, Imperial College, London SW7 2AZ, United Kingdom
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personZhu, Zhiyong
kaust.personCheng, Yingchun
kaust.personSchwingenschlögl, Udo
refterms.dateFOA2018-06-13T14:18:20Z


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