Understanding correlations in vanadium dioxide from first principles

被引：199

作者：

Gatti, Matteo ^{[1
]}

Bruneval, Fabien ^{[1
,2
]}

Olevano, Valerio ^{[3
]}

Reining, Lucia ^{[1
]}

机构：

[1] CEA, CNRS, Ecole Polytech, Solides Irradies Lab,DSM, F-91128 Palaiseau, France

[2] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

[3] Inst Neel, CNRS, F-38042 Grenoble, France

来源：

PHYSICAL REVIEW LETTERS | 2007年 / 99卷 / 26期

关键词：

D O I：

10.1103/PhysRevLett.99.266402

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Vanadium dioxide is a prototype material for the discussion of correlation effects in solids. First-principles density-functional theory does not describe the metal-insulator transition, whereas strongly correlated models reproduce the main features. Here we present a parameter-free GW calculation of VO2 and show that the correlation effects in the band structure of both the metallic and the insulating phases are correctly reproduced, provided that quasiparticle energies and wave functions are calculated self-consistently. Our calculations explain the satellite in the photoemission spectrum of the metal as due to a plasmon resonance in the energy-loss function and show that this feature disappears in the insulator.

引用

页数：4