Unified Band Theoretic Description of Electronic and Magnetic Properties of Vanadium Dioxide Phases

Abstract

The debate about whether the insulating phases of vanadium dioxide (VO2) can be described by band theory or must be described by a theory of strong electron correlations remains unresolved even after decades of research. Energy-band calculations using hybrid exchange functionals or including self-energy corrections account for the insulating or metallic nature of different phases, but have not yet successfully accounted for the observed magnetic orderings. Strongly-correlated theories have had limited quantitative success. Here we report that, by using hard pseudopotentials and an optimized hybrid exchange functional, the energy gaps and magnetic orderings of both monoclinic VO2 phases and the metallic nature of the high-temperature rutile phase are consistent with available experimental data, obviating an explicit role for strong correlations. We also report a potential candidate for the newly-found metallic monoclinic phase and present a detailed magnetic structure of the M2 monoclinic phase.

References in corpus (6)

• Measurement of a solid-state triple point at the metal-insulator transition in VO2
• Instantaneous band gap collapse in photoexcited monoclinic VO${}_2$ due to photocarrier doping
• VO2: A Novel View from Band Theory
• Computation of the correlated metal-insulator transition in vanadium dioxide from first principles
• Direct Observation of Decoupled Structural and Electronic Transitions and an Ambient Pressure Monoclinic-Like Metallic Phase of VO${}_2$
• Physical properties of V${}_{1-x}$Ti${}_x$O${}_2$ (0 $<$ x $<$ 0.187) single crystals

Cited by in corpus (10)

• Origin of band gaps in 3d perovskite oxides
• Unraveling the Mott-Peierls intrigue in Vanadium dioxide
• Origins Vs. fingerprints of the Jahn-Teller effect in d-electron ABX${}_3$ perovskites
• Unraveling the role of V-V dimer on the vibrational properties of VO${}_2$ by first-principles simulations and Raman spectroscopic analysis
• Decoupled few-femtosecond phase transitions in vanadium dioxide
• Faster Exact Exchange in Periodic Systems using Single-precision Arithmetic
• Fragile 3D Order in V${}_{1-x}$Mo${}_x$O${}_2$
• Incorporating static intersite correlation effects in vanadium dioxide through DFT$+V$
• First principles studies of the electronic and structural properties of the rutile VO${}_2$(110) surface and its oxygen-rich terminations
• Metallic ferroelectric-ferromagnetic multiferroics in strained EuTiO${}_{3-x}$H${}_x$