Based on the density functional theory （DFT）, using the scheme of the linearized augmented plane wave and the improved local orbital （APW ＋ lo）, the structure, the electronic bands and the magnetism of supercondu...Based on the density functional theory （DFT）, using the scheme of the linearized augmented plane wave and the improved local orbital （APW ＋ lo）, the structure, the electronic bands and the magnetism of superconducting compounds Cax-xKxFe2As2 （x = 0, 0.25, 0.5, 0.75, 1） are optimized and calculated. The calculation results indicate that with K-doping the lengths of the a, b axes can decrease, and the length of the c axis, the volume, the energy of spin-down valence bands, and the DOS at the Fermi level can increase, which leads the magnetic moment of the system to increase.展开更多
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 m...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.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No. 50588201)the National Basic Research Program of China (Grant No. 2007CB616906)
文摘Based on the density functional theory （DFT）, using the scheme of the linearized augmented plane wave and the improved local orbital （APW ＋ lo）, the structure, the electronic bands and the magnetism of superconducting compounds Cax-xKxFe2As2 （x = 0, 0.25, 0.5, 0.75, 1） are optimized and calculated. The calculation results indicate that with K-doping the lengths of the a, b axes can decrease, and the length of the c axis, the volume, the energy of spin-down valence bands, and the DOS at the Fermi level can increase, which leads the magnetic moment of the system to increase.
基金supported by the Science and Technology Foundation of China Academy of Engineering Physics(Grant No 20050212)
文摘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.
