Band structure calculations of Ti2FeSn: A new half-metallic compound

Within the framework of density functional theory, the electronic structure and magnetic properties have been studied for the Ti2FeSn full-Heusler compound. The ferromagnetic state is found to be energetically more favorable than paramagnetic and antiferromagnetic states. The spin-polarized results show that Ti2FeSn compound has half-metallic ferromagnetic character with a total spin moment of 2μB and a band gap in the minority spin channel of 0.489 eV, at the equilibrium lattice constant a = 6.342 Ǻ.

► Electronic structure and magnetic properties of Ti2FeSn were investigated. ► The total magnetic moment is 2μB at equilibrium lattice constant (a = 6.342 Ǻ). ► Fully spin polarization for an enlargement of lattice parameter than 6.038 Å.