Vanadium dioxide: A Peierls-Mott insulator stable against disorder

C. Weber, D.D. O’Regan, N.D.M. Hine, M.C. Payne, G. Kotliar, P.B. Littlewood

Research output: Contribution to journalArticlepeer-review

159 Citations (Scopus)

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 M1 phase, and which furthermore survives a moderate degree of disorder.
Original languageEnglish
Article number256402
Number of pages5
JournalPhysical Review Letters
Volume108
Issue number25
DOIs
Publication statusPublished - 20 Jun 2012

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