Multilayer relaxations of Fe(601) surface and its electronic structures and magnetism

作者：Kim In Gee^*; Lee Jae Il

来源：Journal of the Korean Physical Society, 2007, 50(1): 53-58.

• mutilayer relaxation
• electronic structure
• surface magnetism

We investigated the multilayer relaxations of Fe(601) surface and their effects on the magnetism and the electronic structures by using the all-electron total-energy full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA) for the exchange-correlation potential. We found, from the calculated bond lengths of each atom, that the atomic relaxations tend to smooth the edges with a 100 % contraction of the interlayer distance between the edge atoms. The calculated local magnetic moments depend mostly on the coordination numbers rather than on the interatomic bond lengths. The magnetic moment (M) dependency on the dimensionless geometrical factor x, which is defined by the ratio between the coordination number and the average bond length of a specific atom, is quantitatively analyzed to propose an empirical rule of M alpha x(-gamma), where gamma is geometry-dependent exponent. From the calculated density of states, we found that the surface localization effects determine the magnetic moments of the surface atoms, including the edge atoms. However, the geometrical complications of the edge atoms provide the reason for the local magnetic moments of the edge atoms being smaller than those of the terrace atoms.

• 出版日期2007-1