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中国物理学会期刊

Full-Heusler合金X2YGa(X=Co,Fe,Ni;Y=V,Cr,Mn)的电子结构、磁性及半金属特性的第一性原理研究

CSTR: 32037.14.aps.60.107104

First-principles study on the electronic structures, magnetism, and half-metallicity of full-Heusler X2YGa (X=Co, Fe, Ni; Y=V,Cr, Mn) alloys

CSTR: 32037.14.aps.60.107104
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  • 利用基于密度泛函理论的全势线性缀加平面波方法,结合广义梯度近似,对full-Heusler X2YGa(X=Co,Fe,Ni;Y=V,Cr,Mn)合金的电子结构、磁性及半金属特性进行了研究,并讨论了自旋-轨道耦合作用对它们的影响.计算结果表明,自旋-轨道耦合作用对full-Heusler X2YGa(X=Co,Fe,Ni;Y=V,Cr,Mn)合金的电子结构,磁性与半金属特性的影响很小. 当未考虑自旋-轨道耦合作用时,Co2VGa,Co2CrGa,和Fe2CrGa合金为半金属或准半金属铁磁体,加入自旋-轨道耦合作用后体系的自旋极化率将降低1%左右, 它们依然保持很高的自旋极化率.Fe2MnGa,Co2MnGa,Ni2CrGa和Ni2MnGa合金为一般铁磁体,Fe2VGa和Ni2VGa合金为顺磁体.

     

    Using the full-potential linearized augmented plane wave method within the generalized gradient approximation, we investigatete the electronic structures, magnetisms and half-metallicities of the full-Heusler X2YGa (X=Co, Fe, Ni; Y=V, Cr, Mn) alloys. It is found that the spin-orbit coupling has little effect on the electronic structures, magnetisms and half-metallicities of the full-Heusler X2YGa (X=Co, Fe, Ni; Y=V, Cr, Mn) alloys. Without spin-orbit coupling the Co2VGa,Co2CrGa,and Fe2CrGa alloys are half-metallic or nearly half-metallic ferromagnets. With including the spin-orbit coupling, the spin-polarizations are lowered by about 1%, thus they still remain high spin-polarizations. The Fe2MnGa, Co2MnGa, Ni2CrGa, and Ni2MnGa alloys are conventional ferromagnets, whereas the Fe2VGa and Ni2VGa alloys are paramagnets.

     

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