Magnetism and Half-Metallicity in the Fe2ZrP Heusler Alloy

Abstract

The electronic structure and magnetic properties of the Fe2ZrP full-Heusler compound has been investigated by using ab initio calculations with the full-potential linearized augmented plane wave (FLAPW) method. The exchange-correlation functionals are taken into account within the generalized gradient approximation (GGA). Energetically, the AlCu2Mn-type structure of the full-Heusler Fe2ZrP is energetically more preferable than that of the CuHg2Ti-type structure and it exhibits half-metallic ferrimagnet. The calculated total spin moment is found as 1 μ B at the equilibrium lattice constant a 0=5.90A which remarkably agrees with the Slater-Pauling rule of M t = Z t −24. While the spin-up band is metallic, the spin-down band has a semiconductor behavior with a gap of 0.593 eV and the spin-flip gap is 0.129 eV. The negative formation energy is shown as an evidence of the thermodynamic stability of alloy. The dependencies of the magnetic and electronic properties on the lattice constant are also discussed. The estimated Curie temperature is 752 K in the mean field approximation.