First-principles study for electronic structure and physical property of Co-based Heusler alloys

Abstract

The statistical investigation of the physical property of Co-based Heusler alloys with the atomic composition or configuration dependence are carried out in first-principles approach. In particular, the electronic structure, magnetic moment and electrical resistivity due to disorder alloy effects of Co2MnAl1−zSiz (0.0 < z < 1.0) and Co2Mn1−yFeySi (0.0 < y < 1.0) with the L21, B2 and A2 structure are calculated by using the tight-binding linear muffin-tin orbital method combined with the coherent potential approximation based on the local spin-density functional approximation and by using the Kubo-Greenwood formula, respectively. The obtained results indicate that these properties of the Co-based Heusler alloys significantly depend on the atomic configuration and composition, especially, they are sensitive to the existence of the half-metallic property.