Abstract
The electronic structure and the chemical bond in titanium dichalcogenides TiX2 (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 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 2, 3 absorption spectra of titanium are performed. It is shown that, in the row TiS2-TiSe2-TiTe2, 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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Original Russian Text © A.S. Shkvarin, Yu.M. Yarmoshenko, N.A. Skorikov, M.V. Yablonskikh, A.I. Merentsov, E.G. Shkvarina, A.N. Titov, 2012, published in Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2012, Vol. 141, No. 1, pp. 169–176.
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Shkvarin, A.S., Yarmoshenko, Y.M., Skorikov, N.A. et al. Electronic structure of titanium dichalcogenides TiX2 (X = S, Se, Te). J. Exp. Theor. Phys. 114, 150–156 (2012). https://doi.org/10.1134/S1063776112010177
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DOI: https://doi.org/10.1134/S1063776112010177