Real-space multiple-scattering Hubbard model calculations for d- and f-state materials

J Synchrotron Radiat. 2015 Jul;22(4):1042-8. doi: 10.1107/S1600577515009698. Epub 2015 Jun 27.

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.

Keywords: Hubbard model; X-ray absorption spectroscopy; XANES; multiple scattering.

Publication types

  • Research Support, Non-U.S. Gov't