Half-metallic properties in the Fe2TiP full-Heusler compound

Electronic structure calculations based on density functional theory for the Fe2TiP Heusler compound have been performed using the self-consistent full-potential linearized augmented plane wave method. The AlCu2Mn-type structure is found to be preferable energy wise than the CuHg2Ti-type structure for the full-Heusler Fe2TiP and exhibits half-metallic ferrimagnetism. The total spin moment is 1 μB at the equilibrium lattice constant a0 = 5.65 Å. The spin-up electrons are metallic, but the spin-down bands are semiconductor with a gap of 0.38 eV.