Magnetic properties of 3d-doped TiSe2 and TiTe2 intercalate compounds
| Autor(en): | Postnikov, AV Neumann, M Plogmann, S Yarmoshenko, YM Titov, AN Kuranov, AV |
Stichwörter: | GENERALIZED GRADIENT APPROXIMATION; Materials Science; Materials Science, Multidisciplinary; TE; X = S | Erscheinungsdatum: | 2000 | Herausgeber: | ELSEVIER | Journal: | COMPUTATIONAL MATERIALS SCIENCE | Volumen: | 17 | Ausgabe: | 2-4 | Startseite: | 450 | Seitenende: | 454 | Zusammenfassung: | 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. |
Beschreibung: | Spring Meeting of the European-Materials-Research-Society, STRASBOURG, FRANCE, JUN 01-04, 1999 |
ISSN: | 09270256 | DOI: | 10.1016/S0927-0256(00)00067-7 |
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