First-Principle Study of Half-Metallic Ferrimagnet Behavior in Titanium-Based Heusler Alloys Ti2FeZ (Z = Al, Ga, and In)

Abstract

Using density functional theory with the full-potential linearized augmented plane-wave method (FP-LAPW), we have study the structural, electronic, and magnetic properties of Ti2FeZ (Z = Al, Ga, and In) alloys with Hg2CuTi-type structure. The magnetic stabilities reveal that all our compounds exhibit ferrimagnetic (FiM) behaviors. The electronic structure report the existence of a gap energy equal to 0.56, 0.60, and 0.64 eV for Ti2FeAl, Ti2FeGa, and Ti2FeIn, respectively, in the spin-down state and divulge metallic intersections at the Fermi level for the spin-up state. These results indicate that our compounds have a half-metallic (HM) nature. In addition to this, the total magnetic moments are in agreement with the obtained one by the Slater-Pauling rule (M tot = Z tot − 18), which indicates the 100% spin polarization for these compounds.