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

Grau-Crespo, R., Wang, H. and Schwingenschlögl, U. (2012) Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct. Physical Review B, 86 (8). 081101(R). ISSN 1098-0121

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To link to this item DOI: 10.1103/PhysRevB.86.081101

Abstract/Summary

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 [Eyert, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.107.016401 107, 016401 (2011)], 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.

Item Type:Article
Refereed:Yes
Divisions:No Reading authors. Back catalogue items
Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:36088
Publisher:American Physical Society

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