Ab Initio Prediction of Half-Metallic Ferrimagnetism in the MnTiZ (Z = S, Se, Te) Half-Heusler Compounds

Abstract

The electronic structures, magnetic properties, and half-metallicity of the MnTiZ (Z = S, Se, Te) half- Heusler compounds have been investigated by the first- principles calculations based on the density functional the- ory. Based on the calculated results, the MnTiZ (Z = S, Se, Te) half-Heusler compounds are predicted to be half-metallic ferrimagnet with a spin magnetic moment of 1 μB/f.u., consistent with the Slater-Pauling rule. The mag- netic moments of Mn and Ti are antiparallel to each other, which indicates ferrimagnetism in the MnTiZ (Z = S, Se, Te) compounds. It is also found that the lattice distortion affects the half-metallic properties of the MnTiZ (Z = S, Se, Te) compounds. Spin polarization over 99 % can be retained in the range of 5.55 − 5.75 u A for MnTiS, 5.60-5.85 u Af or MnTiSe, and 5.80 − 6.20 u A for MnTiTe, respectively.