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

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    Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct.pdf
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    Type
    Article
    Authors
    Grau-Crespo, Ricardo
    Schwingenschlögl, Udo cc
    Wang, Hao
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2012-08-06
    Permanent link to this record
    http://hdl.handle.net/10754/315791
    
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    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.
    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
    DOI
    10.1103/PhysRevB.86.081101
    arXiv
    1207.5624
    Additional Links
    http://link.aps.org/doi/10.1103/PhysRevB.86.081101
    ae974a485f413a2113503eed53cd6c53
    10.1103/PhysRevB.86.081101
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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