The mechanism of the formation of one-dimensional chains of the iron and vanadium atoms in the TiSe2 interlayer space / Shkvarina E. G.,Titova S. G.,Titov A. N.,Shkvarin A. S. // JOURNAL OF ALLOYS AND COMPOUNDS. - 2017. - V. 717, l. . - P. 286-293.

ISSN/EISSN:

0925-8388 / 1873-4669

Type:

Article

Abstract:

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. (C) 2017 Elsevier B.V. All rights reserved.

Author keywords:

Titanium dichalcogenides; Crystal structure; First principle calculation; 3d metals; Intercalation; One-dimensional chains ELECTRONIC-PROPERTIES; PHYSICAL-PROPERTIES; TITANIUM; INTERCALATION

DOI:

10.1016/j.jallcom.2017.05.078

Web of Science ID:

ISI:000402931200038

Соавторы в МНС:

Другие поля

Поле	Значение
Month	SEP 15
Publisher	ELSEVIER SCIENCE SA
Address	PO BOX 564, 1001 LAUSANNE, SWITZERLAND
Language	English
EISSN	1873-4669
Keywords-Plus	ELECTRONIC-PROPERTIES; PHYSICAL-PROPERTIES; TITANIUM; INTERCALATION
Research-Areas	Chemistry; Materials Science; Metallurgy \& Metallurgical Engineering
Web-of-Science-Categories	Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy \& Metallurgical Engineering
Author-Email	shkvarin@imp.uran.ru
ResearcherID-Numbers	Shkvarin, Alexey/J-4275-2013 Titov, Alexander/K-4328-2013
ORCID-Numbers	Shkvarin, Alexey/0000-0002-3774-5669 Titov, Alexander/0000-0003-3636-2604
Number-of-Cited-References	25
Usage-Count-Last-180-days	15
Usage-Count-Since-2013	15
Journal-ISO	J. Alloy. Compd.
Doc-Delivery-Number	EX0SN