Exploring half-metallicity and pressure-induced effect in inverse heusler alloys: First principle DFT investigations of Cr2XZ (X = Ni, Pd, Pt; Z = Al, Ga, Si, Ge)

Abstract

In this study, we have predicted a set of inverse Heusler alloys (HA) based on transition metals, specifically Cr2XZ (X = Ni, Pd, and Pt; Z = Al, Ga, Si, and Ge), using density functional theory (DFT) calculations. The structural, electronic, magnetic, and elastic properties, of Cr2XZ HAs have been investigated in detail to evaluate their potential for spintronic applications. Our electronic structure analysis involved the examination of band structure (BS) and density of states (DOS) to elucidate the half-metallic and magnetic characteristics of the alloys. The results indicate that Cr2XZ alloys stabilize in the F 4‾ 3 m space group in the Hg2CuTi type inverse structure, displaying a ferrimagnetic (FiM) ground state. Notably, among the inverse HAs, Cr2NiAl, and Cr2PtSi exhibit intriguing half-metallic properties with 100% spin polarization at the Fermi level (EF). Furthermore, under the influence of pressure, there is evidence of a nearly half-metallic nature in Cr2PtAl and Cr2PdGe, while the nearly half-metallic traits persist up to compressive pressures of 55 GPa and 40 GPa for Cr2PtAl, and Cr2PdGe, respectively. The Born stability criteria confirm the mechanical stability of the Cr2XZ HAs, with Cr2NiZ (Z = Al, and Ga), Cr2PdZ (Z = Ga, and Ge), and Cr2PtAl exhibiting a brittle nature, and Cr2NiZ (Z = Si, and Ge), Cr2PdZ (Z = Al, and Si), and Cr2PtZ (Z = Ga, Si, and Ge) exhibiting ductility.