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

Ricardo Grau-Crespo, Udo Schwingenschlögl, Hao Wang

Research output: Contribution to journalArticlepeer-review

52 Scopus citations

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.
Original languageEnglish (US)
JournalPhysical Review B
Volume86
Issue number8
DOIs
StatePublished - Aug 6 2012

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