Title of article
Magnetic properties of 3d-doped TiSe2 and TiTe2 intercalate compounds
Author/Authors
Postnikov، نويسنده , , A.V. and Neumann، نويسنده , , M. and Plogmann، نويسنده , , St. and Yarmoshenko، نويسنده , , Yu.M. and Titov، نويسنده , , A.N. and Kuranov، نويسنده , , A.V.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2000
Pages
5
From page
450
To page
454
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 Cr2p3/2 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.
Journal title
Computational Materials Science
Serial Year
2000
Journal title
Computational Materials Science
Record number
1678572
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