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${}_2$ phases [Eyert, Phys. Rev. Lett. 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.

• Received 12 December 2011

DOI:https://doi.org/10.1103/PhysRevB.86.081101