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

Abstract

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 2μB at the equilibrium lattice constant a0=5.87Å, which agrees with the Slater–Pauling rule. The spin-up electrons are metallic, but the spin-down bands are semiconductor with a gap of 0.97eV, and the spin–flip gap is of 0.40eV.