First-principles study of properties of Mn2ZnMg alloy

We investigate the electronic structures and magnetic properties of Mn2ZnMg compound with Hg2CuTi-type structure using first-principles full-potential local orbital minimum basis calculations. Based on the analysis on the electronic structures, it is demonstrated that the compound is half-metallic antiferromagnet and the compound is favorable to form Hg2CuTi-type structure instead of the conventional L21 one. The complicated hybridization among the p and d states dominates mainly the origin of the gap. The Fermi level (EF) shifts slightly with the lattice parameter changed. Spin-orbit coupling hardly reduces the degree of spin polarization of the density of states at the Fermi level. - Highlights: → The current investigation presents that the Mn2ZnMg in CuHg2Ti-type structure shows half-metallic antiferromagnetic states. → The origin of the gap is ascribed mainly to the complicated hybridization among the p and d states. → Changing lattice parameter within a certain range do not change the half-metallic properties. → Spin-orbit coupling hardly reduces the degree of spin polarization of the density of states at the Fermi level.