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

• Published in: Journal of alloys and compounds Vol. 717; pp. 286 - 293
• Main Authors: Shkvarina, E.G., Titova, S.G., Titov, A.N., Shkvarin, A.S.
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 15-09-2017; Elsevier BV
• Subjects: 3d metals; Atomic structure; Crystal structure; Electronic structure; First principle calculation; Intercalation; Interlayers; Iron; Lattice vacancies; One-dimensional chains; Selenides; Semiconductors; Titanium; Titanium dichalcogenides; Vanadium; One-dimensional chains; First principle calculation; Intercalation; Titanium dichalcogenides; Crystal structure; 3d metals
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2017.05.078

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.
•VxTiSe2 and FexTiSe2 in wide concentration range were synthesized.•Crystal structure was refinement.•Ordering on intercalated metal leads to the appearance of additional bands.•Energy and orbital symmetry of bands are determined by 3d ion configuration.