Electronic Structure and Magnetic Properties of Ga-Doped Heusler Alloy Co₂FeSi

Abstract:

Using GGA+U (U_Co =2.1eV, U_Fe=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.

• Periodical: Applied Mechanics and Materials (Volumes 130-134)
• Pages: 1430-1434
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.130-134.1430
• Online since: October 2011
• Authors: Yu Feng, Bo Wu, Hong Kuan Yuan, Hong Chen
• Keywords: Electronic Structure, Half-Metallicity, Magnetic Property

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