Surface magnetism in iron, cobalt, and nickel.

Abstract

We have calculated magnetic moments, work functions, and surface energies for several of the most closely packed surfaces of iron, cobalt, and nickel by means of a spin-polarized Green's-function technique based on the linear muffin-tin orbitals method within the tight-binding and atomic sphere approximations. We find enhanced spin moments at all the surfaces considered except for Ni fcc(111), where the moment at the surface reverts to its bulk value. This is in close agreement with earlier slab calculations. In addition, we find that the calculated work functions and surface energies agree with experimental values to within 10%, which may be considered most satisfactory in view of the computational efficiency of the Green's function technique. Exchange and correlation have been treated wihtin the local spin-density approximation and we have considered three different parametrizations of the original many-body data. We find that the calculated work functions depend as much on the choice of this parametrization as on the effect of spin polarization.