Electronic Structure of Titanium Dichalcogenides TiX2 (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. // JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS. - 2012. - V. 114, l. 1. - P. 150-156.

ISSN/EISSN:

1063-7761 / нет данных

Type:

Article

Abstract:

The electronic structure and the chemical bond in titanium dichalcogenides TiX2 (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,L- 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,L- 3 absorption spectra of titanium are performed. It is shown that, in the row TiS2-TiSe2-TiTe2, the covalence increases, the ionicity of the chemical bond decreases, and the effect of the crystal field of a ligand is weakened.

Author keywords:

TRANSITION-METAL DICHALCOGENIDES; BAND-STRUCTURE

DOI:

10.1134/S1063776112010177

Web of Science ID:

ISI:000301732800015

Соавторы в МНС:

Другие поля

Поле	Значение
Month	JAN
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
Keywords-Plus	TRANSITION-METAL DICHALCOGENIDES; BAND-STRUCTURE
Research-Areas	Physics
Web-of-Science-Categories	Physics, Multidisciplinary
Author-Email	shkvarin@ifmlrs.uran.ru
ResearcherID-Numbers	Shkvarina, Elena/J-7345-2013 Yarmoshenko, Yuri/E-9531-2011 Titov, Alexander/K-4328-2013 Shkvarin, Alexey/J-4275-2013 Merentsov, Alexander/R-6275-2016 Skorikov, Nikolay/A-6728-2012
ORCID-Numbers	Shkvarina, Elena/0000-0002-4693-0313 Yarmoshenko, Yuri/0000-0001-8971-2052 Titov, Alexander/0000-0003-3636-2604 Shkvarin, Alexey/0000-0002-3774-5669 Merentsov, Alexander/0000-0002-0005-2594 Skorikov, Nikolay/0000-0002-3771-8708
Funding-Acknowledgement	Russian Foundation for Basic Research {[}09-08-00073-a, 10-03-96047-r\_ural\_a]; Ural Branch of the Russian Academy of Sciences {[}09-m-23-2003]; International Center of Theoretical Physcis {[}20100397]
Funding-Text	This work was supported by the Russian Foundation for Basic Research (project nos. 09-08-00073-a, 10-03-96047-r\_ural\_a) and the Ural Branch of the Russian Academy of Sciences (project no. 09-m-23-2003). The work on the ELETTRA synchrotron was supported by the International Center of Theoretical Physcis (project no. 20100397).
Number-of-Cited-References	19
Usage-Count-Last-180-days	10
Usage-Count-Since-2013	118
Journal-ISO	J. Exp. Theor. Phys.
Doc-Delivery-Number	911QA