Half-metallic properties for the Ti2YZ (Y = Fe, Co, Ni, Z = Al, Ga, In) Heusler alloys: A first-principles study

Abstract

Using the full-potential local orbital minimum-basis method, the Ti2-based full-Heusler alloys are studied. The results show that these compounds exhibit a half-metallic behavior, however, in contrast to the conventional full-Heusler alloys, the full-Heusler alloys show a Slater–Pauling rule Mt = Zt − 18 between the total spin magnetic moment (Mt) and valence electron concentration (Zt) per unit cell. Low formation enthalpy implies these Heusler alloys can be fabricated experimentally. The origin of the gap in these half-metallic alloys are well understood. It is found that the half-metallic properties of Ti2-based compounds are insensitive to the lattice distortion and a fully spin polarization can be obtained within a wide range of lattice parameters. This is favorable in practical application.