Real-space multiple-scattering Hubbard model calculations for d- and f-state materials.
作者： Christian Vorwerk , Kevin Jorissen , John Rehr , Towfiq Ahmed
DOI: 10.1107/S1600577515009698
关键词:
摘要: Calculations are presented of the electronic structure and X-ray spectra materials with correlated d- f-electron states based on Hubbard model, a real-space multiple-scattering formalism rotationally invariant local density approximation. Values parameter calculated ab initio using constrained random-phase The combination Green's function model corrections provides an efficient approach to describe localized electron in these systems, their effect core-level spectra. Results for projected absorption transition metal- lanthanide-oxides. found be good agreement experiment.
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