First-principles calculations of dynamical screened interactions for the transition metal oxides MO (M = Mn, Fe, Co, Ni)

To facilitate reliable and accurate modeling of the late transition metal oxides from first principles, we present detailed and systematic calculations of the dynamical screened Coulomb interactions (Hubbard U) of MnO, FeO, CoO, and NiO within the constrained random-phase approximation. The matrix elements of the screened interactions are calculated in maximally localized Wannier functions. We consider the screened interactions not only for conventional models that include only the d-like bands but also for models that include both the transition metal d bands and the oxygen p bands. The screened interaction is found to be sensitive to the screening channels subtracted from the polarization function. The frequency dependence of the screened interactions of these oxides is characterized by the two sharp peaks in low-energy region that may be called subplasmons, which arise from the particle-hole transitions between d and oxygen p states. DOI: 10.1103/PhysRevB.87.165118