Magnetism on rough surfaces of Fe, Co and Ni : An augmented space approach

The augmented space formalism coupled with the recursion method and a tight-binding linear Muffin-tin orbitals basis has been applied to study the effects of roughness on the properties of (001) surfaces of body-centered cubic Fe and face-centered cubic Co and Ni. The formalism is also proposed for the study of smooth surface. Comparisons have been made for three types of surfaces: a smooth surface, the surface with a rough top layer, and a more realistic model with several rough top layers converging into a crystalline bulk. Comparisons have been made between the magnetic moments, work function and electronic density of states in the three models described above.