Study of local atomic and electronic structure of titanium-containing forsterite based on analysis of X-ray absorption spectra
Date
2011-12-13
Authors
Rodina, I. S
Kravtsova, A. N
Soldatov, A. V
Berry, A. J
Journal Title
Journal ISSN
Volume Title
Publisher
Springer Verlag
Abstract
The local atomic structure of titanium-containing forsterite is investigated based on analysis of X-ray absorption near-edge structure (XANES) spectra. The Ti K-XANES spectra of the mineral under study are calculated for several possible structural models. Theoretical analysis of the X-ray absorption spectra is performed based on the full-potential finite-difference method. The local geometry of the titanium environment is determined by comparing the experimental Ti K-XANES spectrum with the theoretical spectra calculated for different structural models. The structural model where titanium atoms substitute for silicon ones is found to be most likely for titanium-containing forsterite. The calculated partial densities of electron states of titanium near the bottom of the conduction band of titanium-containing forsterite are analyzed.
Description
Keywords
Keywords: Forsterites; Local atomic structures; Local geometry; Near edge structure; Partial densities; Structural models; Theoretical spectra; Titanium atoms; X-ray absorption spectrum; XANES; Atomic spectroscopy; Atoms; Electronic structure; Model structures; Oli
Citation
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Source
Optics and Spectroscopy
Type
Journal article