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The band structures and density of state function of layered material 1T-TiS2 and its intercalation compounds, LiTiS2 and FeTiS2, are calculated by a self-consistent LMTO-ASA. method. The results show that the ideal crystal1T-TiS2 is a semiconductor -with a narrow energy gap of about 0.49eV, and the intercalation compounds, LiTiS2 and FeTiS2, both have metal charateristics. These are generally in good agreement with the available experimental measurements. The features of electronic structures obtained are discussed and compared with other calculations. In our approaches an empty sphere model is used for the material with open structure,such as 1T-TiS2. The suitable ratio of atomic sphere radii for constituent elements is extremely concerned here to obtain reasonable results.
The band structures and density of state function of layered material 1T-TiS2 and its intercalation compounds, LiTiS2 and FeTiS2, are calculated by a self-consistent LMTO-ASA method. The results show that the ideal crystal 1T-TiS2 is a semiconductor-with a narrow energy gap of about 0.49 eV, and the intercalation compounds, LiTiS2 and FeTiS2, both have metal charateristics. These features of electronic structures were discussed and compared with other calculations. In our approaches an empty sphere model is used for the material with open structure, such as 1T-TiS2. The suitable ratio of atomic sphere radii for constituent elements is extremely concerned here to obtain reasonable results.