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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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Published in: | Journal of experimental and theoretical physics 2012-01, Vol.114 (1), p.150 |
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Main Authors: | , , , , , , |
Format: | Article |
Language: | English |
Subjects: | |
Online Access: | Get full text |
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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. |
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ISSN: | 1063-7761 1090-6509 |
DOI: | 10.1134/S1063776112010177 |