Correlation Assisted Phonon Softenings and the Mott-Peierls Transition in VO${}_2$

Abstract

To explore the driving mechanisms of the metal-insulator transition (MIT) and the structural transition in VO2, we have investigated phonon dispersions of rutile VO2 (R-VO2) in the DFT and the DFT+U (U : Coulomb correlation) band calculations. We have found that the phonon softening instabilities occur in both cases, but the softened phonon mode only in the DFT+U describes properly both the MIT and the structural transition from R-VO2 to monoclinic VO2 (M1-VO2). This feature demonstrates that the Coulomb correlation effect plays an essential role of assisting the Peierls transition in R-VO2. We have also found from the phonon dispersion of M1-VO2 that M1 structure becomes unstable under high pressure. We have predicted a new phase of VO2 at high pressure that has a monoclinic CaCl2-type structure with metallic nature.

References in corpus (5)

• Orbital-assisted metal-insulator transition in VO${}_2$
• VO2: A Novel View from Band Theory
• Vanadium dioxide : A Peierls-Mott insulator stable against disorder
• Effective band-structure in the insulating phase versus strong dynamical correlations in metallic VO2
• Mind the gap but also the spin: why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct

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