The stabilization effect of substituted atoms and magnetism for intermetallic compounds YFe_12-xCr_x

Based on density functional theory, using the scheme of the linearized augmented plane wave and the improved local orbital (APW+lo), this paper analyses and calculates the lattice parameters, formation energy and magnetism of the rare-earth permanent magnetic materials YFe_12-xCr_x (x=0～ 5). The stabilization effect and the possible positions of the substituted atom Cr are analysed. Magnetic moments for the system and the atoms are obtained.