Theoretical analysis of spin-resolved photoemission data from ferromagnetic Fe(001)

To interpret recent spin-, energy- and angle-resolved experimental photoemission spectra at photon energies ranging from 20 to 70 eV, one-step calculations on the basis of a non-relativistic Green function formalism have been performed together with a calculation of the corresponding bulk band structure and momentum-resolved layer-by-layer quasi-particle density of states. The theoretical spectra are in good agreement with the data. Individual features are explained in terms of bulk interband transitions and emission from a majority-spin surface resonance. Self-energy corrections are found to be important and in qualitative disagreement with recent microscopic theory.