An atomic model for the spin-polarized photoemission spectra of Fe

Spin-polarized 3p and 3s photoemission spectra have been determined from ab initio wavefunctions for the ionized states of an isolated Fe+ (3d7) atomic ion. This ion is used to model the atomic effects which contribute to the core-level photoemission, including spin-polarization, from bulk Fe. We find two important atomic effects for Fe in addition to the usual exchange splitting due to the partly filled d7 shell. The first of these effects is that configurations with different d-shell angular momentum couplings may mix with the configuration for one-electron ionization. The second is that different distributions of the electrons over the 3s, 3p, and 3d shells may also mix; in particular, this effect occurs for 3s hole states. These two factors lead us to predict additional photoemission spectra peaks which have not yet been observed. © 1994.