title: Vanadium dioxide: a Peierls-Mott insulator stable against disorder.
abstract: 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.
authors.affiliation: Cavendish Laboratory, JJ Thomson Avenue, Cambridge CB3 0HE, United Kingdom.
authors.forename: Cédric
authors.initials: C
authors.lastname: Weber
authors.forename: David D
authors.initials: DD
authors.lastname: O'Regan
authors.forename: Nicholas D M
authors.initials: ND
authors.lastname: Hine
authors.forename: Mike C
authors.initials: MC
authors.lastname: Payne
authors.forename: Gabriel
authors.initials: G
authors.lastname: Kotliar
authors.forename: Peter B
authors.initials: PB
authors.lastname: Littlewood