Magnetic properties of 3d-doped TiSe2 and TiTe2 intercalate compounds / Postnikov AV,Neumann M,Plogmann S,Yarmoshenko YM,Titov AN,Kuranov AV // COMPUTATIONAL MATERIALS SCIENCE. - 2000. - V. 17, l. 2-4. - P. 450-454.

ISSN/EISSN:

0927-0256 / нет данных

Type:

Article; Proceedings Paper

Abstract:

The ground-state structures of Ti dichalcogenides are optimized from first principles using the full-potential linearized augmented-plane-wave method. The electronic structure and magnetization in several M1/3TiSe2 and M1/3TiTe2 (M = Cr, Mn, Fe) systems are studied in the supercell approach. Calculated exchange splitting of Cr2p(3/2) core level in Cr1/3TiSe2 agrees well with that observed by X-ray photoelectron spectroscopy; calculated local magnetic moments are consistent with the magnetic susceptibility data. An evidence is given in favour of localized polaron-type states being created in MxTiSe2 systems, that accounts for an observed correlation between structure distortion, magnetic moments, and electrical conductivity data. (C) 2000 Elsevier Science B.V. All rights reserved.

Author keywords:

GENERALIZED GRADIENT APPROXIMATION; X = S; TE

DOI:

10.1016/S0927-0256(00)00067-7

Web of Science ID:

ISI:000088367300063

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	JUN
Note	Spring Meeting of the European-Materials-Research-Society, STRASBOURG, FRANCE, JUN 01-04, 1999
Organization	European Mat Res Soc
Publisher	ELSEVIER SCIENCE BV
Address	PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Language	English
Keywords-Plus	GENERALIZED GRADIENT APPROXIMATION; X = S; TE
Research-Areas	Materials Science
Web-of-Science-Categories	Materials Science, Multidisciplinary
ResearcherID-Numbers	Yarmoshenko, Yuri/E-9531-2011 Titov, Alexander/K-4328-2013
ORCID-Numbers	Yarmoshenko, Yuri/0000-0001-8971-2052 Titov, Alexander/0000-0003-3636-2604
Number-of-Cited-References	17
Usage-Count-Last-180-days	2
Usage-Count-Since-2013	41
Journal-ISO	Comput. Mater. Sci.
Doc-Delivery-Number	337NE