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dc.contributor.authorWang, Hao
dc.contributor.authorMellan, Thomas A.
dc.contributor.authorGrau-Crespo, Ricardo
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T12:04:24Z
dc.date.available2015-08-03T12:04:24Z
dc.date.issued2014-07
dc.identifier.issn00092614
dc.identifier.doi10.1016/j.cplett.2014.05.070
dc.identifier.urihttp://hdl.handle.net/10754/563615
dc.description.abstractThe metal-insulator transition of VO2 so far has evaded an accurate description by density functional theory. The screened hybrid functional of Heyd, Scuseria and Ernzerhof leads to reasonable solutions for both the low-temperature monoclinic and high-temperature rutile phases only if spin polarization is excluded from the calculations. We explore whether a satisfactory agreement with experiment can be achieved by tuning the fraction of Hartree Fock exchange (α) in the density functional. It is found that two branches of locally stable solutions exist for the rutile phase for 12.5%≤α≤20%. One is metallic and has the correct stability as compared to the monoclinic phase, the other is insulating with lower energy than the metallic branch. We discuss these observations based on the V 3d orbital occupations and conclude that α=10% is the best possible choice for spin-polarized VO2 calculations. © 2014 Elsevier B.V. All rights reserved.
dc.description.sponsorshipWe thank the EPSRC for funding (EP/J001775/1) and for access to the HECToR supercomputer via the Materials Chemistry Consortium (EP/L000202).
dc.publisherElsevier BV
dc.titleSpin polarization, orbital occupation and band gap opening in vanadium dioxide: The effect of screened Hartree-Fock exchange
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.journalChemical Physics Letters
dc.contributor.institutionDepartment of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
dc.contributor.institutionDepartment of Chemistry, University of Reading, Whiteknights, Reading RG6 6AD, United Kingdom
kaust.personWang, Hao
kaust.personSchwingenschlögl, Udo


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