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 VO phases [Eyert, Phys. Rev. Lett. 107, 016401 (2011)], we show here that the HSE lowest-energy solutions for both the low-temperature monoclinic () phase and the high-temperature rutile () phase, which are obtained upon inclusion of spin polarization, are at odds with experimental observations. For the phase the ground state is (but should not be) magnetic, while the ground state of the 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.
- Received 12 December 2011
DOI:https://doi.org/10.1103/PhysRevB.86.081101
©2012 American Physical Society