二元half-Heusler合金Fe_2Z(Z=Si、Ge、Sn)的电子结构与磁性

The electronic structure and magnetic properties of the binary half-Heusler alloys Fe_2Z(Z=Si,Ge and Sn)

通过第一性原理计算研究了二元half-Heusler合金的占位方式、电子结构与磁性,预测了新的半金属材料Fe2Ge,并讨论了Fe2Si的总磁矩和自旋极化率随晶格常数变化情况.

The site preference, electronic structure and magnetic properties of binary halLHeusler alloys Fe2Z （Z=Si,Ge,Sn） are studied through the first principle calculation. It is found that Fe2Ge as a new half-metal. Total and partial magnetic moments and spin polarization ratio as functions of the lattice constant for these alloys are discussed.