The mechanism of the formation of one-dimensional chains of the iron and vanadium atoms in the TiSe2 interlayer space

The comparison of the electronic structure modifications of intercalation materials at intercalated metal ordering has been performed depending on the degree of metal d-shell filling using the FexTiSe2 and VxTiSe2. The crystal and electronic structure of the VxTiSe2 compounds has been studied for the first time. The electronic structure based on experimentally obtained atomic parameters has been calculated by the first principle approach. Obtained results are discussed taking into account an order of both intercalated atoms and vacancies. It has been shown that ordering leads to the formation of additional bands, the energy and orbital symmetry of which are determined by the electronic configuration of the intercalated metal ion.