title: Real-space multiple-scattering Hubbard model calculations for d- and f-state materials.
abstract: Calculations are presented of the electronic structure and X-ray spectra of materials with correlated d- and f-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 calculated ab initio using 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.
authors.affiliation: Department of Physics, University of Washington, Seattle, WA 98195, USA.
authors.forename: Christian
authors.initials: C
authors.lastname: Vorwerk
authors.affiliation: Department of Physics, University of Washington, Seattle, WA 98195, USA.
authors.forename: Kevin
authors.initials: K
authors.lastname: Jorissen
authors.affiliation: Department of Physics, University of Washington, Seattle, WA 98195, USA.
authors.forename: John
authors.initials: J
authors.lastname: Rehr
authors.affiliation: Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA.
authors.forename: Towfiq
authors.initials: T
authors.lastname: Ahmed
keywords: Hubbard model; X-ray absorption spectroscopy; XANES; multiple scattering