Robust half-metallic properties in inverse Heusler alloys composed of 4d transition metal elements: Zr2RhZ (Z=Al, Ga, In)

Abstract A first-principles approach is used to study the electronic and magnetic properties of Zr 2 RhZ (Z=Al, Ga, In) alloys in the Hg 2 CuTi-type structure. The Zr 2 RhZ (Z=Al, Ga, In) alloys are found to be half-metallic ferrimagnets. The half-metallicity is quite robust against hydrostatic strain and tetragonal deformation in Zr 2 RhZ (Z=Al, Ga, In) alloys. The magnetization of Zr 2 RhZ (Z=Al, Ga, In) alloys mainly originates from the 4d electrons of Zr atoms and follows the rule: M t = Z t −18. Zr 2 Rh-based alloys do not contain any 3d transition metal element, which implies a wider field to search for new half-metallic materials.