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Electronic structure of titanium dichalcogenides Ti[X.sub.2]

The electronic structure and the chemical bond in titanium dichalcogenides Ti[X.sub.2] (X = S, Se, Te), which are promising electrode materials for lithium batteries, are studied experimentally and theoretically. It is found that the X-ray photoelectron spectra of the valence bands and the core leve...

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Bibliographic Details
Published in:Journal of experimental and theoretical physics 2012-01, Vol.114 (1), p.150
Main Authors: Shkvarin, A.S, Yarmoshenko, Yu. M, Skorikov, N.A, Yablonskikh, M.V, Merentsov, A.I, Shkvarina, E.G, Titov, A.N
Format: Article
Language:English
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Summary:The electronic structure and the chemical bond in titanium dichalcogenides Ti[X.sub.2] (X = S, Se, Te), which are promising electrode materials for lithium batteries, are studied experimentally and theoretically. It is found that the X-ray photoelectron spectra of the valence bands and the core levels of titanium and its X-ray [L.sub.2,3] absorption spectra demonstrate a change in the ionic and covalent components of the chemical bond in these compounds. The densities of states in these compounds are calculated by the full-potential augmented-plane- wave method, and multiplet calculations of the X-ray [L.sub.2,3] absorption spectra of titanium are performed. It is shown that, in the row Ti[S.sub.2]--Ti[Se.sub.2]--Ti[Te.sub.2], the covalence increases, the ionicity of the chemical bond decreases, and the effect of the crystal field of a ligand is weakened.
ISSN:1063-7761
1090-6509
DOI:10.1134/S1063776112010177