First principles electronic structure and magnetic properties of inverse Heusler alloys X2YZ(X=Cr; Y=Co, Ni; Z=Al, Ga, In, Si, Ge, Sn, Sb)

Using augmented plane wave+local orbital basis, we have calculated the electronic structure and magnetic properties of X2YZ (X=Cr; Y=Co and Ni; Z=Al, Ga, In, Si, Ge, Sn, Sb) inverse Heusler alloys from first principles. We employ the Hg2CuTi type L21 structure which indeed provides the low energy solution. The calculated total magnetic moments considered here follow the generalized Slater-Pauling behavior (Zt−24) except Cr2NiSb, which shows (Zt−28) instead. These materials show a systematic trend of ferrimagnetic Cr-Cr exchange interaction which increases with the number of valence electrons. The half-metallic and ferrimagnetic behaviors make them promising candidates for spintronic materials and devices.