Ab-initio calculations of the electronic and magnetic structures of Co₂Cr_1?xMn_xSi alloys

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• 作者：B.Abu Alhaj ; B. Hamad ; ^{b.hamad@ju.edu.jo} ; ^{both_hamad@yahoo.com} ; J. Khalifeh ; R. Shaltaf
• 关键词：Heusler alloy ; DFT ; Half-metal ; Energy gap
• 刊名：Journal of Magnetism and Magnetic Materials
• 出版年：2013
• 出版时间：June, 2013
• 年：2013
• 卷：336
• 期：Complete
• 页码：37-43
• 全文大小：1424 K

文摘

The effect of alloying on the half-metallicity and magnetism of Co₂Cr_1?xMn_xSi alloys (x=0-1) is studied using full-potential linearized augmented plane wave method. The calculations indicate that Co₂Cr_1?xMn_xSi alloys are half-metallic within the whole studied range, such that replacement of Cr by Mn keeps the energy gap in the minority-spin band. With increasing Mn content, the total spin moment increases from 16 to 20 ¦Ì_B/cell, which obeys the Slater-Pauling rule.