Vanadium Dioxide: A Peierls-Mott Insulator Stable against Disorder

被引：156

作者：

Weber, Cedric ^{[1
]}

O'Regan, David D. ^{[1
,2
]}

Hine, Nicholas D. M. ^{[1
,3
]}

Payne, Mike C. ^{[1
]}

Kotliar, Gabriel ^{[4
]}

Littlewood, Peter B. ^{[1
,5
]}

机构：

[1] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England

[2] Ecole Polytech Fed Lausanne, CH-1015 Lausanne, Switzerland

[3] Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2AZ, England

[4] Rutgers State Univ, Piscataway, NJ USA

[5] Argonne Natl Lab, Argonne, IL 60439 USA

来源：

PHYSICAL REVIEW LETTERS | 2012年 / 108卷 / 25期

基金：

英国工程与自然科学研究理事会;

关键词：

ELECTRONIC-STRUCTURE; 3D-TRANSITION-METAL OXIDES; TRANSITION; VO2; PHASE;

D O I：

10.1103/PhysRevLett.108.256402

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this Letter, we develop and carry out state-of-the-art linear scaling density-functional theory calculations refined with nonlocal dynamical mean-field theory. We identify a complex mechanism, a Peierls-assisted orbital selection Mott instability, which is responsible for the insulating M-1 phase, and which furthermore survives a moderate degree of disorder.

引用

页数：5

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