Ti2MnZ (Z = Si, Ge, Sn, Sb, Bi) compounds: A first-principles study of electronic structures and magnetism

The electronic structures and the magnetism characteristics of Ti(2)MnZ (Z = Si, Ge, Sn, Sb, Bi) compounds with CuHg2Ti-type structure were systematically investigated. Ti(2)MnZ (Z = Si, Ge, Sn, Sb, Bi) compounds are predicted to be half-metallic ferrimagnets at their equilibrium lattice parameters. There are three types of half-metallic gaps according to the Z element. Ti2Mn-based compounds have M (t) (the total magnetic moment per unit cell) and Z (t) (the valence concentration) values that do not follow the M (t) = Z (t) - 24 rule but instead follow the M (t) = Z (t) - 18 rule. The M (t) = Z (t) - 18 rule, and the effect of the lattice parameters on the electronic structure and the magnetic properties are discussed in detail.