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TT: Fachverband Tiefe Temperaturen
TT 40: Poster Session Correlated Electrons
TT 40.27: Poster
Wednesday, March 13, 2013, 15:00–19:00, Poster D
Spin polarized HSE hybrid functional calculations of VO2 — •Udo Schwingenschlögl1, Ricardo Grau-Crespo2, and Hao Wang1 — 1KAUST, PSE Division, Thuwal, Saudi Arabia — 2University College London, London, United Kingdom
We study the rutile (R) and monoclinic (M1) phases of the
prototypical compound VO2 by first principles calculations based on density functional theory, employing the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional. Our results show that the HSE lowest-energy solutions for both the low-temperature M1 phase and the high-temperature R phase, which are obtained upon inclusion of spin polarization, are at odds with experimental
observations. For the M1 phase the groundstate is (but should not be) magnetic, while the groundstate 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 is also in strong discrepancy with the experimental latent heat [1].
[1] R. Grau-Crespo, H. Wang and U. Schwingenschlögl, Phys. Rev. B 86, 081101(R) (2012)