Electronic structure of titanium dichalcogenides TiX _2 (X = S, Se, Te)

Shkvarin A.S.; Yarmoshenko Yu.M.; Skorikov N.A.; Yablonskikh M.V.; Merentsov A.I.; Shkvarina E.G.; Titov A.N.

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Electronic structure of titanium dichalcogenides TiX _2 (X = S, Se, Te)

机译：二硫化钛钛TiX _2（X = S，Se，Te）的电子结构

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The electronic structure and the chemical bond in titanium dichalcogenides TiX _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 _(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 TiS _2-TiSe _2-TiTe2, the covalence increases, the ionicity of the chemical bond decreases, and the effect of the crystal field of a ligand is weakened.

机译：通过实验和理论研究了钛二卤化钛TiX _2（X = S，Se，Te）的电子结构和化学键，钛二卤化钛是锂电池的有希望的电极材料。发现钛的价带和中心能级的X射线光电子能谱及其X射线L _（2，3）吸收光谱表明这些化合物中化学键的离子和共价成分发生了变化。。通过全电位增强平面波方法计算这些化合物中的态密度，并对钛的X射线L _（2，3）吸收光谱进行多重计算。结果表明，在TiS _2-TiSe _2-TiTe2行中，共价性增加，化学键的离子性降低，并且配体的晶场效应减弱。

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《Journal of Experimental and Theoretical Physics》 |2012年第1期|共7页
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Shkvarin A.S.; Yarmoshenko Yu.M.; Skorikov N.A.; Yablonskikh M.V.; Merentsov A.I.; Shkvarina E.G.; Titov A.N.;
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1. Electronic structure of titanium dichalcogenides TiX _2 (X = S, Se, Te) [J] . Shkvarin A.S., Yarmoshenko Yu.M., Skorikov N.A., Journal of Experimental and Theoretical Physics . 2012,第1期

机译：二硫化钛钛TiX _2（X = S，Se，Te）的电子结构
2. Resonance Photoelectron Spectroscopy of TiX_2 (X = S, Se, Te) Titanium Dichalcogenides [J] . A. S. Shkvarin, Yu. M. Yarmoshenko, N. A. Skorikov, Journal of Experimental and Theoretical Physics . 2012,第5期

机译：TiX_2（X = S，Se，Te）二硫属钛化物的共振光电子能谱
3. Electric field effects on electronic structure of tantalum dichalcogenides van der Waals TaS_2/TaSe_2 and TaSe_2/TaTe_2 heterostructures [J] . Xue Xiaoping, Wang Xiaocha, Mi Wenbo Applied Surface Science . 2018,第OCTa15期

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Electronic structure of titanium dichalcogenides TiX _2 (X = S, Se, Te)

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