Half-metallicity of the FeCrTe half-Heusler compound: Ab initio study

The ab initio density functional theory (DFT) calculations have been performed to investigate the electronic structure and magnetic properties of the FeCrTe half-Heusler compound. Both generalized gradient approximation (GGA) and local density approximation (LDA) calculations show that the FeCrTe half-Heusler compound is half-metallic ferrimagnetic. The total spin moment is 2 μB at the equilibrium lattice constant a0=5.87 Å, which agrees with the Slater–Pauling rule. The spin-up electrons are metallic, but the spin-down bands are semiconductor with a gap of 0.97 eV, and the spin–flip gap is of 0.40 eV.

► The FeCrTe half-Heusler compound is half-metallic ferrimagnetic. ► The total spin moment is 2 μB at the equilibrium lattice constant a0=5.87 Å. ► The spin-up electrons are metallic. ► The spin-down bands are semiconductor with a gap of 0.97 eV. ► The spin–flip gap is of 0.40 eV.