Origin of the charge density wave in 1T-TiSe2

Handle URI:
http://hdl.handle.net/10754/315794
Title:
Origin of the charge density wave in 1T-TiSe2
Authors:
Zhu, Zhiyong; Cheng, Yingchun; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
All-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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Zhu 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.
Publisher:
American Physical Society
Journal:
Physical Review B
Issue Date:
27-Jun-2012
DOI:
10.1103/PhysRevB.85.245133
Type:
Article
ISSN:
1098-0121; 1550-235X
Additional Links:
http://link.aps.org/doi/10.1103/PhysRevB.85.245133
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.accessioned2014-04-13T14:12:30Z-
dc.date.available2014-04-13T14:12:30Z-
dc.date.issued2012-06-27en
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.en
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.85.245133en
dc.identifier.urihttp://hdl.handle.net/10754/315794en
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.en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.85.245133en
dc.rightsArchived with thanks to Physical Review Ben
dc.titleOrigin of the charge density wave in 1T-TiSe2en
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 Material Science, Fudan University, 220 Handan Road, Shanghai 200433, Chinaen
dc.contributor.institutionInstitute of Materials Research and Engineering, A-STAR (Agency for Science, Technology and Research), 3 Research Link, Singapore 117602, Singaporeen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorZhu, Zhiyongen
kaust.authorCheng, Yingchunen
kaust.authorSchwingenschlögl, Udoen
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.