Electronic structure and excitation spectra of transition metal monoxides investigated via orbital-dependent functionals

We are investigating the electronic structure of strongly correlated 3d transition metal monoxides with two orbital dependent functionals, the self-interaction corrected local spin-density method (SIC-LSD) as well as the LDA+U method. Both functionals are known to reproduce the antiferromagnetic insulating ground state of, for example, CoO and NiO. We perform a detailed comparison of magnetic moments, exchange, and electronic structure calculated with the two methods. In addition, we study the interplay between the electronic structure and the electron-hole excitations in both the insulating and the metallic phases. Our results are compared with available experimental data.