UCL logo

UCL Discovery

UCL home » Library Services » Electronic resources » UCL Discovery

Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct

Grau-Crespo, R; Wang, H; Schwingenschlögl, U; (2012) Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct. Physical Review B , 86 , Article 081101(R). 10.1103/PhysRevB.86.081101. Green open access

[img]
Preview
Text
Grau-Crespo_Grau-Crespo_PRB(R)12.pdf

Download (218kB) | Preview

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 VO2 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.

Type: Article
Title: Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevB.86.081101
Publisher version: http://dx.doi.org/10.1103/PhysRevB.86.081101
Language: English
Additional information: © 2012 American Physical Society
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
URI: http://discovery.ucl.ac.uk/id/eprint/1369519
Downloads since deposit
1Download
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item