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Spin‐polarized XANES: theoretical analysis of the Ni K‐edge of NiF 2
Author(s) -
Smolentsev G.,
Soldatov A.
Publication year - 2005
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200440109
Subject(s) - xanes , spin (aerodynamics) , chemistry , spectral line , atomic physics , absorption (acoustics) , absorption spectroscopy , absorption edge , spin states , dipole , molecular physics , condensed matter physics , physics , optics , band gap , organic chemistry , astronomy , thermodynamics
Theoretical interpretations of spin‐dependent X‐ray absorption near edge structure (XANES) spectra measured by selectively monitoring of the Ni K‐beta emission while scanning the excitation energy through the Ni K absorption edge have been performed. Analysis is based on a combination of self‐consistent spin‐polarized calculation of muffin‐tin potential and a full multiple scattering theory of X‐ray absorption. This approach allows us to separate the influence of dipole transition matrix elements and the density of empty electronic states on spin‐dependent XANES. It is found that the matrix elements affect splitting between spin‐up and spin‐down spectra only near the absorption threshold, while differences in densities of states slightly shift the spectra in the region 25–35 eV above the main edge. The effects of the multielectron‐term‐dependent broadening of spin‐dependent XANES and mixing of purely spin‐polarized spectra were taken into account. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)