First-Principles Study of Structural, Electronic, Magnetic and Half-Metallic Properties of Mn2ZrX (X = As, Bi) Full Heusler Alloys

Abstract

In this paper, the structural, electronic, magnetic, and half-metallic properties of full-Heusler alloys Mn2ZrX ([Formula: see text], Bi) in the Hg2CuTi-type structure have been studied by using the first-principles-based density functional theory (DFT) with the full-potential linearized augmented plane-wave (FP-LAPW) method. Mn2ZrX ([Formula: see text], Bi) compounds are found to be half-metallic ferrimagnets. The calculated total magnetic moments of the Mn2ZrX ([Formula: see text], Bi) alloys are estimated at 01[Formula: see text][Formula: see text] according to the Slater–Pauling rule of [Formula: see text] ([Formula: see text]–24) [Formula: see text]. It was discovered that Mn2ZrAs and Mn2ZrBi maintained their half-metallicity for a lattice constant interval of 5.72 to 6.26 Å and 6.33 to 6.62 Å, respectively, and present a maximum degree of spin polarization at the Fermi level. In addition, the predicted formation energy and elastic parameters show that these materials are mechanically stable. All of these results indicate that these new Mn2-based heusler alloys are able to be the candidates for spintronic applications.