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

被引：70

作者：

Grau-Crespo, Ricardo ^{[1
]}

Wang, Hao ^{[2
]}

Schwingenschloegl, Udo ^{[2
]}

机构：

[1] Univ London Univ Coll, Dept Chem, London WC1H 0AJ, England

[2] KAUST, PSE Div, Thuwal 239556900, Saudi Arabia

来源：

PHYSICAL REVIEW B | 2012年 / 86卷 / 08期

基金：

英国工程与自然科学研究理事会;

关键词：

METAL-INSULATOR-TRANSITION;

D O I：

10.1103/PhysRevB.86.081101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：4

共 25 条

[1] Dynamical singlets and correlation-assisted peierls transition in VO2 -: art. no. 026404 [J].

Biermann, S ;

Poteryaev, A ;

Lichtenstein, AI ;

Georges, A .

PHYSICAL REVIEW LETTERS, 2005, 94 (02) :1-4

[2] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[3] ANISOTROPY OF THE ELECTRICAL CONDUCTIVITY OF VO(2) SINGLE CRYSTALS [J].

Bongers, P. F. .

SOLID STATE COMMUNICATIONS, 1965, 3 (09) :275-277

[4] Real-Space Investigation of Structural Changes at the Metal-Insulator Transition in VO2 [J].

Corr, Serena A. ;

Shoemaker, Daniel P. ;

Melot, Brent C. ;

Seshadri, Ram .

PHYSICAL REVIEW LETTERS, 2010, 105 (05)

[5] VO2: A Novel View from Band Theory [J].

Eyert, V. .

PHYSICAL REVIEW LETTERS, 2011, 107 (01)

[6]

Eyert V, 2002, ANN PHYS-BERLIN, V11, P650, DOI 10.1002/1521-3889(200210)11:9<650::AID-ANDP650>3.0.CO

[7]

2-K

[8] Understanding correlations in vanadium dioxide from first principles [J].

Gatti, Matteo ;

Bruneval, Fabien ;

Olevano, Valerio ;

Reining, Lucia .

PHYSICAL REVIEW LETTERS, 2007, 99 (26)

[9] Ab-initio simulations of materials using VASP:: Density-functional theory and beyond [J].

Hafner, Juergen .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2008, 29 (13) :2044-2078

[10] Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional [J].

Heyd, J ;

Scuseria, GE .

JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (03) :1187-1192

← 1 2 3 →