FIRST-PRINCIPLES PSEUDOPOTENTIAL STUDY OF STRUCTURES OF IRON ON COPPER(001) SURFACE

An ab initio pseudopotential density functional study of iron on Cu(001) surfaces is presented. No surface relaxation is found on clean Cu(001) surface, while small first layer expansions are found for both the monolayer and double layer Fe coverage. The total energies of various surfaces are calculated and compared. It is concluded that a proposed bilayer growth mode is not energetically favorable. Further calculations suggest that deposited Fe atoms readily mix with Cu atoms and migrate into the substrate. This result is consistent with the observed surface patches of iron atoms. Spin-density functional calculations have been performed, and results on surface magnetization are presented.