Ferromagnetic half-metallicity of the cubic NaMgO 3 perovskite: from bulk to (001) surfaces.

Exploration of new half-metallic materials for spintronic applications has drawn great attention from researchers. In this work, we investigate the structural, electronic, and magnetic properties of the NaMgO 3 perovskite in the bulk and (001) surface conformations. The results show the half-metallic nature of bulk NaMgO 3 generated by insulator spin-up channels with a large band gap of 6.08 eV and metallic spin-down channels. A total magnetic moment of 3 ( μ B ) is obtained, which is produced mainly by O atoms with a local magnetic moment of 0.94 ( μ B ). Once the bulk is cleaved along the (001) direction, atomic relaxation takes place to reach an equilibrium, where all constituent atoms exhibit an inward movement. Interestingly, the half-metallicity is retained from the bulk to the (001) surface conformation. The effects of slab termination and thickness on the surface energy, stability, band edges, spin-up energy gaps, and magnetic anisotropy will be also analyzed in detail. The results presented herein introduce the NaMgO 3 perovskite as a promising half-metallic material to generate spin current in spintronic devices.