Electronic Structure and Magnetic Properties of Ga-Doped Heusler Alloy Co2FeSi
Using GGA+U (UCo =2.1eV, UFe=2.5eV) scheme based on the density functional theory (DFT), we investigate the electronic structure, magnetism and half-metallic stability of Ga-doped Heusler compound Co2FeSi. We find that the lattice constants and total magnetic moments in per unit respectively obey the Vegard’s rule and the Slater-Pauling rule well. The most stable half-metallicity occurs at doping concentration x=0.5 due to the Fermi level is situated slightly above the middle of the spin-down gap. Our studies also indicate that the RKKY-type exchange mechanism plays a dominating role in determining the magnetism of HMFs.
Y. Feng et al., "Electronic Structure and Magnetic Properties of Ga-Doped Heusler Alloy Co2FeSi", Applied Mechanics and Materials, Vols. 130-134, pp. 1430-1434, 2012