Electronic and magnetic properties of iridium-based novel Heusler alloys

•Structural stability along with electronic and magnetic properties of iridium-based Heusler alloys have been investigated.•The Ir2CrSi/Ge and IrRhCrSi/Ge alloys is chemically and dynamically stable.•Ir2CrSi/Ge and IrRhCrSi alloys reveal perfect half-metallic, however IrRhCrGe shows semi-metallic nature. Half-metallicity and magnetism including exchange splitting are the most significant physical parameters to predict and design a candidate material for spintronic applications. We report here an ab-initio investigation on chemical formation and dynamical stability along with electronic structure and magnetic properties of Ir2Cr (Si, Ge) and IrRhCr (Si, Ge) Heusler alloys. The negative formation and cohesive energies with positive phonon dispersions confirm the stabilities of these alloys. Electronic structure calculations reveal that Ir2Cr (Si, Ge) and IrRhCrSi alloys are half-metallic ferromagnets with unprecedented exchange splitting. In addition, IrRhCrGe also shows semi-metallic nature. All of these materials follow Slater Pauling rule with large magnetic moments and 100% spin-polarization. With Cr bearing the majority of the local magnetic moment and exchange splitting, a ferromagnetic state is more stable than a nonmagnetic state. The electronic charge distribution and population analysis confirm mixed ionic and covalent bonding. The magnetocrystalline anisotropy energy, with the easy magnetization along the [111] direction, is significantly high in Ir2CrGe. Elastic constants such as shear (G), bulk (B), Young’s moduli, and Poisson’s ratio indicate that the IrRhCrSi and IrRhCrGe alloys are mechanically stable, and Ir2CrSi and Ir2CrGe are mechanically unstable. The Pugh’s (B/G) and Poisson’s ratios confirm that the stable alloys are ductile.