Half-metallic properties of Ti2FeSi full-Heusler compound

In this study, the electronic structure and magnetic properties of novel half-metallic Ti2FeSi full-Heusler compound with CuHg2Ti-type structure were examined by density functional theory (DFT) calculations. The electronic band structures and density of states of the Ti2FeSi compound show the spin-up electrons are metallic, but the spin-down bands are semiconductor with a gap of 0.45 eV, and the spin-flip gap is of 0.43 eV. Fe atom shows only a small magnetic moment and its magnetic moment is antiparallel to that of Ti atoms, which is indicative of ferrimagnetism in Ti2FeSi compound. The Ti2FeSi Heusler compound has a magnetic moment of 2 μB at the equilibrium lattice constant a=5.997 Å.

► Equilibrium lattice constant is a=5.997 Å.
► Spin-up electrons are metallic.
► Spin-down bands are semiconductor with a gap of 0.45 eV.
► Spin-flip gap is of 0.43 eV.
► Ti2FeSi Heusler compound has a magnetic moment of 2 μB.