Covalency and the metal-insulator transition in titanate and vanadate perovskites
Covalency and the metal-insulator transition in titanate and vanadate perovskites
A combination of density functional and dynamical mean-field theory is applied to the perovskites SrVO$_3$, LaTiO$_3$ and LaVO$_3$. We show that DFT+DMFT in conjunction with the standard fully localized-limit (FLL) double-counting predicts that LaTiO$_3$ and LaVO$_3$ are metals even though experimentally they are correlation-driven ("Mott") insulators. In addition, the FLL …