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dc.contributor.authorZhu, Zhiyong
dc.contributor.authorCheng, Yingchun
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2014-04-13T14:12:30Z
dc.date.available2014-04-13T14:12:30Z
dc.date.issued2012-06-27
dc.identifier.citationZhu Z, Cheng Y, Schwingenschlögl U (2012) Origin of the charge density wave in 1T-TiSe2. Phys Rev B 85. doi:10.1103/PhysRevB.85.245133.
dc.identifier.issn1098-0121
dc.identifier.issn1550-235X
dc.identifier.doi10.1103/PhysRevB.85.245133
dc.identifier.urihttp://hdl.handle.net/10754/315794
dc.description.abstractAll-electron ab initio calculations are used to study the microscopic origin of the charge density wave (CDW) in 1T-TiSe2. A purely electronic picture is ruled out as a possible scenario, indicating that the CDW transition in the present system is merely a structural phase transition. The CDW instability is the result of a symmetry lowering by electron correlations occurring with electron localization. Suppression of the CDW in pressurized and in Cu-intercalated 1T-TiSe2 is explained by a delocalization of the electrons, which weakens the correlations and counteracts the symmetry lowering.
dc.language.isoen
dc.publisherAmerican Physical Society (APS)
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.85.245133
dc.rightsArchived with thanks to Physical Review B
dc.titleOrigin of the charge density wave in 1T-TiSe2
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 Material Science, Fudan University, 220 Handan Road, Shanghai 200433, China
dc.contributor.institutionInstitute of Materials Research and Engineering, A-STAR (Agency for Science, Technology and Research), 3 Research Link, Singapore 117602, Singapore
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personZhu, Zhiyong
kaust.personCheng, Yingchun
kaust.personSchwingenschlögl, Udo
refterms.dateFOA2018-06-13T14:18:06Z


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