The electronic structure of a substitutional iron atom impurity in palladium

The electronic structure of an iron atom dissolved in very small concentrations in palladium metal is studied using the self-consistent cellular multiple-scattering cluster method. It is found that the localised, giant, magnetic moments which typically appear in these kinds of alloys (palladium plus Fe, Mn, Co and Ni transition metals) are, in the case of Fe, properly described; other properties correctly reproduced are the hyperfine magnetic field at the iron nucleus and the formation energy of the impurity.