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.

► 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.