Regensburg 2013 – scientific programme

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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)