Comprehensive picture of VO2 from band theory

Handle URI:
http://hdl.handle.net/10754/315765
Title:
Comprehensive picture of VO2 from band theory
Authors:
Zhu, Zhiyong; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
The structural, electronic, and magnetic features of the metal-insulator transition from the tetragonal rutile (R) to the monoclinic (M1) phase of VO2 are well reproduced by band theory using the modified Becke-Johnson exchange potential. Based on this description, we identify a tendency for monoclinic charge ordering in the R phase due to electronic correlations as the origin of the phase transition. Whereas, the structural changes are crucial for the gap opening in the M1 phase, spin degeneracy in both phases is stabilized by correlation-induced delocalization of the V3d electrons.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Zhu Z, Schwingenschlögl U (2012) Comprehensive picture of VO2 from band theory. Phys Rev B 86. doi:10.1103/PhysRevB.86.075149.
Publisher:
American Physical Society
Journal:
Physical Review B
Issue Date:
28-Aug-2012
DOI:
10.1103/PhysRevB.86.075149
Type:
Article
ISSN:
1098-0121; 1550-235X
Additional Links:
http://link.aps.org/doi/10.1103/PhysRevB.86.075149
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.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-04-13T13:09:57Z-
dc.date.available2014-04-13T13:09:57Z-
dc.date.issued2012-08-28en
dc.identifier.citationZhu Z, Schwingenschlögl U (2012) Comprehensive picture of VO2 from band theory. Phys Rev B 86. doi:10.1103/PhysRevB.86.075149.en
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.86.075149en
dc.identifier.urihttp://hdl.handle.net/10754/315765en
dc.description.abstractThe structural, electronic, and magnetic features of the metal-insulator transition from the tetragonal rutile (R) to the monoclinic (M1) phase of VO2 are well reproduced by band theory using the modified Becke-Johnson exchange potential. Based on this description, we identify a tendency for monoclinic charge ordering in the R phase due to electronic correlations as the origin of the phase transition. Whereas, the structural changes are crucial for the gap opening in the M1 phase, spin degeneracy in both phases is stabilized by correlation-induced delocalization of the V3d electrons.en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.86.075149en
dc.rightsArchived with thanks to Physical Review Ben
dc.titleComprehensive picture of VO2 from band theoryen
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, London SW7 2AZ, United Kingdomen
dc.contributor.institutionMaterials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545, United Statesen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorZhu, Zhiyongen
kaust.authorSchwingenschlögl, Udoen
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