First-principles study on the ferrimagnetic half-metallic Mn2FeAs alloy

•The electronic structure and magnetic properties of Mn2FeAs full-Heusler alloy were studied.•A total magnetic moment of 3μB was obtained for Mn2FeAs alloy, following the SP rule Mt=Zt−24.•The origin of ferrimagnetism and half-metallic character in Mn2FeAs were discussed.

Mn-based full-Heusler alloys are kinds of promising candidates for new half-metallic materials. Basing on first principles, the electronic structures and magnetic properties of the Mn2FeAs full-Heusler alloy have been investigated in detail. The Hg2CuTi-type Mn2FeAs compound obeys the Slater-Pauling rule, while the anti-parallel alignment atomic magnetic moments of Mn locating at different sites indicate it a ferrimagnetic alloy. The calculated spin-down bands behave half-metallic character, exhibiting a direct gap of 0.46 eV with a 100% spin polarization at the Fermi level. More studies show the compound would maintain half-metallic nature in a large range of variational lattice constants. We expect that our calculated results may trigger Mn2FeAs applying in the future spintronics field.

Graphical abstractThe d orbitals of Mn and Fe atoms split into multi-degenerated levels which create new bonding and nonbonding states. These exchange splitting shift the Fermi level to origin band gap.Figure optionsDownload full-size imageDownload as PowerPoint slide