MAGNETIC-STRUCTURE OF [111] STACKING-FAULTS IN NICKEL

The magnetic structure of {111} stacking faults in nickel is investigated utilizing a fully self-consistent, layered Korringa-Kohn-Rostoker approach which does not require full three-dimensional symmetry or the use of finite-sized slabs. Localized electronic states appear at the faults. The spin polarization is calculated for a twin boundary, an intrinsic fault, an extrinsic fault, and several other stacking sequences. In all cases, the magnetic moment is found to be insensitive to the orientation of the nearest-neighbor atoms, but instead can be related to the distance to the nearest atom in the direction perpendicular to the fault plane. Very simple empirical expressions for calculating the spin polarization and total energy of any stacking configuration are presented.