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

Using the full-potential local orbital minimum-basis method, the Ti-2-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 M-t = Z(t) - 18 between the total spin magnetic moment (M-t) and valence electron concentration (Z(t)) 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 Ti-2-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. (C) 2012 Elsevier Ltd. All rights reserved.