BCCFe surface and cluster magnetism using a magnetic potential

A semi-empirical potential for ferromagnetic bcc iron that also models the co-linear magnetic moment of each atom, has been applied to clusters and surfaces. Surface energies of low index facets, surface relaxation and magnetic moment are calculated and compared to various other empirical potentials, recent density functional theory (DFT) results and experimental data. Quantitatively the resulting surface magnetic moments enhancements are underestimated, however qualitatively the general behavior of the magnetic moment as a function of surface or cluster layer is comparable to that predicted by DFT calculations. (c) 2007 Elsevier B.V. All rights reserved.