Electronic structure and magnetism of Fe_3−xCr_xSi alloys

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• 作者：Pugaczowa-Michalska ; M. ; Go ; A. ; Dobrzynski ; L. ; Lipinski ; S.
• 关键词：71.23&minus ; k ; 75.50.Bb ; Iron alloys ; Electronic structure ; Local magnetic moment
• 刊名：Journal of Magnetism and Magnetic Materials
• 出版年：2003
• 出版时间：January, 2003
• 年：2003
• 卷：256
• 期：1-3
• 页码：46-53
• 全文大小：191 K

文摘

The study of the electronic structure and magnetic properties of the Fe_3−xCr_xSi compound is motivated by the Mössbauer and neutron spectroscopy measurements showing unusual behaviour of Cr in such alloys. The site preferences of Cr in Fe₃Si and the effect of local environment on formation of local magnetic moments are examined using self-consistent spin-polarised TB-LMTO method. The results of calculations essentially confirm the values and orientations of magnetic moments of iron and chromium atoms. However, they do not explain an experimental observation of almost equal occupation of A, B and C sites by chromium.