Electronic and magnetic investigation of half-metallic ferrimagnetic full-Heusler Mn2IrGe

In this study, we are interested in the calculations of physicochemical properties of a new full-Heusler Mn2IrGe alloy. The calculations are performed by the full-potential linearized augmented plane wave (FP-LAPW) method within the spin density-functional theory. As exchange-correlation potential, the generalized gradient approximation formulated by Perdew, Burke, and Ernzerhof (GGA-PBE) and the modified Becke-Johnson potential (mBJ)-GGA-PBE were used. Our results have shown the structural stability and ductile character for Mn2IrGe in the CuHg2Ti-type structure. The magnetic and electronic properties reveal a half-metallic ferrimagnetic (HM-FIM) behavior of Mn2IrGe at the equilibrium lattice parameter which can be influenced by the variation of hydrostatic pressure. An integer value equal to 3 mu(B) has been recorded for the total magnetic moment, and it is in good agreement with the Slater-Pauling rule. The thermodynamic properties including Debye temperature, heat capacity, and entropy have been estimated with different temperatures and pressures using the Debye quasi-harmonic model. This new full-Heusler can be viewed as a good candidate for spintronics.