The nature of itineracy in CoV2O4: a first-principles study.

Inspired by recent experiments, we have theoretically explored the nature of itineracy in CoV2O4 under pressure and investigated, using first-principles density functional theory calculations, whether it has any magnetic and orbital ordering. Our calculations indicate that there could be two possible routes for obtaining the experimentally observed pressure induced metallicity in this system. One is via the spin–orbit interaction coupled with Coulomb correlation, which can take the system from a semiconducting state at ambient pressure to a metallic state under high pressure. The other mechanism, as indicated by our GGA + U calculations, is based on the presence of two kinds of electrons in the system: localized and itinerant. An effective Falicov–Kimball model could then possibly explain the observed insulator to metal transition. Comparison of the two scenarios with existing experimental observations leads us to believe that the second scenario offers a better explanation for the mechanism of the insulator to metal transition in CoV2O4 under pressure.