Publication Date:
2015-06-27
Description:
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.
Print ISSN:
0909-0495
Electronic ISSN:
1600-5775
Topics:
Geosciences
,
Physics
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