Study of local atomic and electronic structure of titanium-containing forsterite based on analysis of X-ray absorption spectra |
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Authors: | I. S. Rodina A. N. Kravtsova A. V. Soldatov A. J. Berry |
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Affiliation: | 1.Southern State University,Rostov-on-Don,Russia;2.Imperial College of Science,Technology and Medicine,London,UK |
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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. |
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