High Spin Polarizaion of Ferrimagnetic Heusler-type Alloys in Mn-Cr-Z System (Z = IIIb, IVb, Vb Elements)

First-principle total-energy calculations show that a ferrimagnetic state is most stable in Mn 2 YZ (Y = Cr and Mn) with the Heusler structure and that among them there are highly spin-polarized ones with magnetic moments of 0, 1, and 2µ B per formula unit. Electronic structures of nonstoichiometric alloys suggest that partial replacement of constituent atoms in the highly spin-polarized alloys can be made without a decrease in spin polarizaion. Our results predict that in Mn–Cr–Z alloys we may get highly spin-polarized alloys with magnetic moments per formula unit ranging from -0.8 to 2µ B .