Title: Improved electronic structure and magnetic exchange interactions in transition metal oxides,
Abstract: We discuss the application of the Agapito Curtarolo and Buongiorno Nardelli
(ACBN0) pseudo-hybrid Hubbard density functional to several transition metal
oxides. ACBN0 is a fast, accurate and parameter-free alternative to traditional
DFT+$U$ and hybrid exact exchange methods. In ACBN0, the Hubbard energy of
DFT+$U$ is calculated via the direct evaluation of the local Coulomb and
exchange integrals in which the screening of the bare Coulomb potential is
accounted for by a renormalization of the density matrix. We demonstrate the
success of the ACBN0 approach for the electronic properties of a series
technologically relevant mono-oxides (MnO, CoO, NiO, FeO, both at equilibrium
and under pressure). We also present results on two mixed valence compounds,
Co$_3$O$_4$ and Mn$_3$O$_4$. Our results, obtained at the computational cost of
a standard LDA/PBE calculation, are in excellent agreement with hybrid
functionals, the GW approximation and experimental measurements.