TY - JOUR
T1 - Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct
AU - Grau-Crespo, Ricardo
AU - Schwingenschlögl, Udo
AU - Wang, Hao
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2012/8/6
Y1 - 2012/8/6
N2 - 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, 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.
AB - 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, 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.
UR - http://hdl.handle.net/10754/315791
UR - http://link.aps.org/doi/10.1103/PhysRevB.86.081101
UR - http://www.scopus.com/inward/record.url?scp=84865084981&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.86.081101
DO - 10.1103/PhysRevB.86.081101
M3 - Article
SN - 1098-0121
VL - 86
JO - Physical Review B
JF - Physical Review B
IS - 8
ER -