First-principles study on half-metallicity of disordered Co2(Cr1-xFex)Al

被引：64

作者：

Miura, Y ^{[1
]}

Shirai, M ^{[1
]}

Nagao, K ^{[1
]}

机构：

[1] Tohoku Univ, Elect Commun Res Inst, Aoba Ku, Sendai, Miyagi 9808577, Japan

来源：

JOURNAL OF APPLIED PHYSICS | 2004年 / 95卷 / 11期

关键词：

D O I：

10.1063/1.1669115

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We have investigated theoretically the effects of atomic disorder on the electronic and magnetic structures of the full-Heusler alloy Co-2(Cr1-xFex)Al using the first-principles density functional calculation with the Korringa-Kohn-Rostoker coherent-potential approximation. It was found that Co-2(Cr0.6Fe0.4)Al preserves the high spin polarization even in the disordered B2 structure, where (Cr,Fe) and Al randomly occupy octahedral sites of the alloy. On the other hand, the disorder between Co and (Cr,Fe) considerably reduces the spin polarization. Furthermore, the total magnetic moment of Co-2(Cr0.6Fe0.4)Al decreases with increasing disorder between Co and (Cr,Fe) due to the antiferromagnetic coupling of the antisite Cr with the ordinary site Cr. These results indicate that control of the disorder between Co and (Cr,Fe) is crucial in order to obtain highly spin polarized full-Heusler alloys Co-2(Cr1-xFex)Al. (C) 2004 American Institute of Physics.

引用

页码：7225 / 7227

页数：3

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