Band Theory Description of SrVO₃ and CaVO₃

Strontium vanadate SrVO₃ and calcium vanadate CaVO₃ have been considered as porotypes of correlated metals. It is usually assumed that band theory is inadequate for describing their electronic structures and methods based on strong correlations must be invoked. Here we present results from calculations based on hybrid density functional theory, a version of band theory. We show that the structural, electronic, and magnetic properties of SrVO₃ and CaVO₃ are correctly reproduced. The results suggest that the effects of the exchange and correlation can be correctly accounted in the hybrid density functional theory, and it may be appropriate to describe alkaline-earth vanadates without invoking strong correlation. Furthermore, the metal-insulator transitions in SrVO₃ and CaVO₃ are discussed using the band theory treatment.