Real-space multiple-scattering Hubbard model calculations ford- andf-state materials

Abstract

Calculations are presented of the electronic structure and X-ray spectra of materials with correlatedd- andf-electron states based on the Hubbard model, a real-space multiple-scattering formalism and a rotationally invariant local density approximation. Values of the Hubbard parameter are calculatedab initiousing the constrained random-phase approximation. The combination of the real-space Green's function with Hubbard model corrections provides an efficient approach to describe localized correlated electron states in these systems, and their effect on core-level X-ray spectra. Results are presented for the projected density of states and X-ray absorption spectra for transition metal- and lanthanide-oxides. Results are found to be in good agreement with experiment.