X-ray spectra and electronic structure of Sc and Ti dihydrides

We measured x-ray resonant and nonresonant emission and absorption spectra of Sc2O3 and emission spectra of ScH2, ScD2 and TiH2. Ab initio generalized gradient approximation calculations of the electronic structure are performed using the experimental crystal structures as input. The dependence of t...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2008-08, Vol.20 (33), p.335224-335224 (6)
Main Authors: Galakhov, A V, Finkelstein, L D, Kurmaev, E Z, Wilks, R G, Moewes, A, Fedotov, V K
Format: Article
Language:English
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Summary:We measured x-ray resonant and nonresonant emission and absorption spectra of Sc2O3 and emission spectra of ScH2, ScD2 and TiH2. Ab initio generalized gradient approximation calculations of the electronic structure are performed using the experimental crystal structures as input. The dependence of the resonant x-ray spectra on the excitation energy is measured and the difference between that for Sc2O3 and that for ScH2 and between that for ScH2 and that for TiH2 is shown. The difference is due to the dominance of ionization over excitation processes in hydrides and higher 3d filling in Ti with respect to Sc. Good agreement between calculated and experimental spectra is found.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/20/33/335224