Unified band-theoretic description of structural, electronic, and magnetic properties of vanadium dioxide phases
The debate about whether the insulating phases of vanadium dioxide (VO2) can be described by band theory or whether it requires 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 identify a potential candidate for the newly found metallic monoclinic phase.
Physical Review B
Xu, S., Shen, X., Hallman, K., Haglund, R., & Pantelides, S. (2017). Unified band-theoretic description of structural, electronic, and magnetic properties of vanadium dioxide phases. Physical Review B, 95 (12) https://doi.org/10.1103/PhysRevB.95.125105