Half-metallicity in a new Heusler alloy Ti2FeSn: A density functional study

First-principles calculations based on density functional theory for a new Heusler compound Ti2FeSn have been performed using the self-consistent full-potential linearized augmented plane wave method. The results showed that the Ti2FeSn Heusler alloy was a half-metallic ferrimagnet. The obtained total magnetic moment of Ti2FeSn was 2 μB per formula unit for the equilibrium lattice parameter, which is in agreement with the Slater-Pauling rule (Mtot = Ztot - 18). The calculated minority spin and spin-flip gaps were 0.79 eV and 0.38 eV, respectively. In addition, the band structure and the density of states were studied, and the reason for the appearance of a minority band gap is discussed. The Ti2FeSn alloy kept a 100% spin polarization at the Fermi level and had a half-metallic characteristic for lattice constants from 5.5 to 6.7 Å showing that it is an interesting material in the field of spintronics.