First Principles Study of Structural, Electronic, Magnetic, and Elastic Properties of Ir2CrZ (Z = Ga,Ge)

Within the framework of density functional theory (DFT), the structural, electronic, magnetic, and elastic properties of Ir2CrZ (Z = Ga,Ge) full-Heusler alloys are investigated. A comparison is made between the Cu2MnAl and Hg2CuTi type structures. It has been discovered that the Cu2MnAl structure’s ferromagnetic state is energetically more stable than the Hg2CuTi state. Spin-polarized computations reveal that the spin-up electrons of the Ir2CrZ (Z = Ga,Ge) compounds exhibit metallic behavior in both the Cu2MnAl and Hg2CuTi structures. For the spin-down electrons, metallic behavior is observed in the Hg2CuTi structure, whereas in the Cu2MnAl structure, they exhibit semiconducting behavior. Ir2CrZ, where Z is either Ga or Ge, is a half-metallic ferromagnet (HMF) with a magnetic moment of 3.0 and 4.0 µB/f.u, respectively. Theoretically, this research will result in experimental efforts in the subject of spintronics and its applications.