Half-metallicity in the full-Heusler Fe2MnP compound

The electronic structure and magnetic properties of the Fe2MnP full-Heusler compound are studied on the basis of band-structure calculations, using the state-of-the-art full-potential linearized augmented plane wave (FLAPW) method. The calculations are performed within the generalized gradient approximation (GGA). The AlCu2Mn-type structure is found to be preferable energy wise than the CuHg2Ti-type structure for the full-Heusler Fe2MnP and exhibits half-metallic ferromagnetism. The total spin moment is 4 μB at the equilibrium lattice constant a0 = 5.55 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 0.43 eV, and the spin-flip gap is of 0.09 eV.