Covalency in transition-metal oxides within all-electron dynamical mean-field theory

A combination of dynamical mean field theory and density functional theory, as implemented by Haule et al. [Phys. Rev. B 81, 195107 (2010)], is applied to both the early and late transition metal oxides. For a fixed value of the local Coulomb repulsion, without fine tuning, we obtain the main features of these series, such as the metallic character of SrVO₃ and the insulating gaps of LaVO₃, LaTiO₃, and La₂CO₄, which are in good agreement with experiment. This study highlights the importance of local physics and high energy hybridization in the screening of the Hubbard interaction and how different low energy behaviors can emerge from the unified treatment of the transition metal series.