摘要
The electronic structures and magnetism of Fe nanowires along the [110] direction on Cu（001） and Ag（001） [Fe（nw）/Cu（001） and Fe（nw）/Ag（001）] are investigated by using the all-electron full-potential linearized augmented plane wave method in the generalized gradient approximation. It is found that the magnetic moment of Fe atom for the Fe（nw）/Cu（001） is 2.99#B, which is slightly smaller than that （3.02μB） for the Fe（nw）/Ag（001） but much larger than that （2.22μB） for the bcc iron. The great enhancement of magnetic moment in the Fe nanowires can be explained by the Fe d-band narrowing and enhancement of the spin-splitting due to a reduction in coordination number, From the calculated spin-polarized layer-projected density of states, it is found that the Fe 3d-states are strongly hybridized with the adjacent Cu 3d-states in the Fe（nw）/Cu（001）, and there exists a strong hybridization between the Fe sp-and the adjacent Ag 4d-states in the Fe（nw）/Ag（001）.
The electronic structures and magnetism of Fe nanowires along the [110] direction on Cu（001） and Ag（001） [Fe（nw）/Cu（001） and Fe（nw）/Ag（001）] are investigated by using the all-electron full-potential linearized augmented plane wave method in the generalized gradient approximation. It is found that the magnetic moment of Fe atom for the Fe（nw）/Cu（001） is 2.99#B, which is slightly smaller than that （3.02μB） for the Fe（nw）/Ag（001） but much larger than that （2.22μB） for the bcc iron. The great enhancement of magnetic moment in the Fe nanowires can be explained by the Fe d-band narrowing and enhancement of the spin-splitting due to a reduction in coordination number, From the calculated spin-polarized layer-projected density of states, it is found that the Fe 3d-states are strongly hybridized with the adjacent Cu 3d-states in the Fe（nw）/Cu（001）, and there exists a strong hybridization between the Fe sp-and the adjacent Ag 4d-states in the Fe（nw）/Ag（001）.
