First-principle prediction of half-metallic ferrimagnetism in Mn-based full-Heusler alloys with highly ordered structure

We have investigated the electronic and magnetic structures of Heusler alloys L21 Mn2TiZ (Z=Al, As, Bi, Ga, Ge, Sb, Si, and Sn) using spin-polarized density functional theory within the generalized gradient approximation (DFT-GGA) for electron exchange and correlation. Our results show that the highly-ordered Mn2TiZ alloys have a half-metallic ferrimagnetic character at their respective equilibrium lattice constants. The calculated total magnetic moment is in good agreement with the Slater–Pauling rule, except for a small deviation.

► Half-metallic Heusler alloys have promising applications in spintronic devices.
► DFT was used to calculate the e-structure and magnetism of Mn based Heusler alloys.
► Ferri- are energetically more favorable than non-magnetic states in L21 structure.
► The total magnetic moments of the alloys accurately scale with Slater–Pauling rule.
► The Z component determines lattice parameter and e-localization in these alloys.