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

Abstract

In this study, we are interested in the calculations of physicochemical properties of a new full-Heusler Mn<inf>2</inf>IrGe 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 Mn<inf>2</inf>IrGe in the CuHg<inf>2</inf>Ti-type structure. The magnetic and electronic properties reveal a half-metallic ferrimagnetic (HM-FIM) behavior of Mn<inf>2</inf>IrGe at the equilibrium lattice parameter which can be influenced by the variation of hydrostatic pressure. An integer value equal to 3 μ<inf>B</inf> 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. © 2022 Elsevier B.V., All rights reserved.