摘要
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 YFe12-xCrx （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.
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 YFe12-xCrx （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.
基金
supported by the Science and Technology Foundation of China Academy of Engineering Physics(Grant No 20050212)
