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

Handle URI:
http://hdl.handle.net/10754/315777
Title:
Band inversion mechanism in topological insulators: A guideline for materials design
Authors:
Zhu, Zhiyong; Cheng, Yingchun; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Zhu 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.
Publisher:
American Physical Society
Journal:
Physical Review B
Issue Date:
1-Jun-2012
DOI:
10.1103/PhysRevB.85.235401
Type:
Article
ISSN:
1098-0121; 1550-235X
Additional Links:
http://link.aps.org/doi/10.1103/PhysRevB.85.235401
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorZhu, Zhiyongen
dc.contributor.authorCheng, Yingchunen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-04-13T14:29:31Z-
dc.date.available2014-04-13T14:29:31Z-
dc.date.issued2012-06-01en
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.en
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.85.235401en
dc.identifier.urihttp://hdl.handle.net/10754/315777en
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.en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.85.235401en
dc.rightsArchived with thanks to Physical Review Ben
dc.titleBand inversion mechanism in topological insulators: A guideline for materials designen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalPhysical Review Ben
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionDepartment of Materials, Imperial College, London SW7 2AZ, United Kingdomen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorZhu, Zhiyongen
kaust.authorCheng, Yingchunen
kaust.authorSchwingenschlögl, Udoen
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