Investigation of structural, half-metallic and elastic properties of a new full-Heusler compound-Ir2MnSi

The electronic structure, magnetic and elastic properties of Ir2MnSi full-Heusler compound is studied within the framework of Density Functional Theory (DFT). The ferromagnetic (FM) and non-magnetic (NM) states are compared in Cu2MnAl and Hg2CuTi prototype structures. The ferromagnetic state in Cu2MnAl structure has been found energetically more stable than non-magnetic state in these two types of structures. Due to this stability, all calculations are carried out for FM-state. The spin-polarized calculations show that the spin-up electrons of Ir2MnSi compound have metallic nature, but the spin-down electrons have semiconducting behavior with 0.55 eV energy gap around the Fermi level. The calculated Cauchy pressure and Poisson's ratio indicated that Ir2MnSi compound is a ductile material. Ir2MnSi compound is a half-metallic ferromagnet (HMF) and it has 5µB magnetic moment. This study will theoretically lead to experimental works in the spintronic field and its applications.