Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct

Handle URI:
http://hdl.handle.net/10754/315791
Title:
Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct
Authors:
Grau-Crespo, Ricardo ( 0000-0001-8845-1719 ) ; Schwingenschlögl, Udo ( 0000-0003-4179-7231 ) ; Wang, Hao
Abstract:
In contrast with recent claims that the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional can provide a good description of the electronic and magnetic structures of VO2 phases, we show here that the HSE lowest-energy solutions for both the low-temperature monoclinic (M1) phase and the high-temperature rutile (R) phase, which are obtained upon inclusion of spin polarization, are at odds with experimental observations. For the M1 phase the ground state is (but should not be) magnetic, while the ground state of the R phase, which is also spin polarized, is not (but should be) metallic. The energy difference between the low-temperature and high-temperature phases has strong discrepancies with the experimental latent heat.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Grau-Crespo R, Wang H, Schwingenschlögl U (2012) Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO_{2} phases is not correct. Phys Rev B 86. doi:10.1103/PhysRevB.86.081101.
Publisher:
American Physical Society (APS)
Journal:
Physical Review B
Issue Date:
6-Aug-2012
DOI:
10.1103/PhysRevB.86.081101
Type:
Article
ISSN:
1098-0121; 1550-235X
Additional Links:
http://link.aps.org/doi/10.1103/PhysRevB.86.081101
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorGrau-Crespo, Ricardoen
dc.contributor.authorSchwingenschlögl, Udoen
dc.contributor.authorWang, Haoen
dc.date.accessioned2014-04-13T14:07:11Z-
dc.date.available2014-04-13T14:07:11Z-
dc.date.issued2012-08-06en
dc.identifier.citationGrau-Crespo R, Wang H, Schwingenschlögl U (2012) Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO_{2} phases is not correct. Phys Rev B 86. doi:10.1103/PhysRevB.86.081101.en
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.86.081101en
dc.identifier.urihttp://hdl.handle.net/10754/315791en
dc.description.abstractIn contrast with recent claims that the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional can provide a good description of the electronic and magnetic structures of VO2 phases, we show here that the HSE lowest-energy solutions for both the low-temperature monoclinic (M1) phase and the high-temperature rutile (R) phase, which are obtained upon inclusion of spin polarization, are at odds with experimental observations. For the M1 phase the ground state is (but should not be) magnetic, while the ground state of the R phase, which is also spin polarized, is not (but should be) metallic. The energy difference between the low-temperature and high-temperature phases has strong discrepancies with the experimental latent heat.en
dc.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.86.081101en
dc.rightsArchived with thanks to Physical Review Ben
dc.titleWhy the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correcten
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 Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdomen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorWang, Haoen
kaust.authorSchwingenschlögl, Udoen
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