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中国物理学会期刊

Co50Fe25-xMnxSi25系列合金的结构、磁性和半金属性研究

CSTR: 32037.14.aps.60.047108

Structural, magnetic and half-metallic properties of CoFeMnSi alloys

CSTR: 32037.14.aps.60.047108
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  • 利用实验和能带计算相结合的方法,对介于两种预期的半金属Heusler合金Co2FeSi和Co2MnSi间的四元合金Co50Fe25-xMnxSi25的晶体结构、磁性、能带结构和半金属性进行了研究.采用考虑库仑相互作用的的广义梯度近似方法计算了系列合金的能带结构,通过与实验结果进行对比,揭示了成分变化过程中合金分子磁矩及原子磁矩的变化规律.研究发现,

     

    Compared with the experiment results,the atomic moment of Co50Fe25-xMnxSi25 dependending on composition and half-metalic of these alloys have been investigated by GGA + U method. It has been found that with the increase of Mn content, Co50Fe25-xMnxSi25 alloys always maintain a high ordered L21 structure and the total moment of these alloys decrease linearly which is mainly attribute to the reduction of Co atomic moment. It has also been found that with the increase of Mn content,Co50Fe25-xMnxSi25 alloys maintain 100% spin polarization and Fermi level move from the edge of the energy gap to the middle of the energy gap while the gap-width has changed.

     

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