First-principles Predictions on Half-Metallic, Mechanical, and Acoustic Properties of CuHg2Ti-Type Mn2LiZ (Z=As, Sb) Compounds

Using first-principles calculations, we predicted the half-metallic, mechanical, and acoustic properties of novel CuHg 2 Ti-type Mn 2 LiZ (Z=As, Sb) compounds. It was found that Mn 2 LiAs and Mn 2 LiSb are half-metallic ferrimagnetic compounds with gaps in the minority-spin direction of 1.094 and 1.099 eV in equilibrium state, respectively, and have an integer total magnetic moments of 2.000 μ B per formula unit for adherence to the Slater-Pauling rule. It was also found that Mn 2 LiAs and Mn 2 LiSb are mechanically stable, brittle, and elastically anisotropic, and Mn 2 LiAs has more brittleness, more significant anisotropy, and higher Debye temperature than Mn 2 LiSb.