FE 3D STATES IN CD0.89FE0.11SE

A measure of the Fe 3d partial density of states (DOS) in the valence bands of Cd0.89Fe0.11Se single-phase single crystals has been obtained using synchrotron-radiation photoemission. Based on an analysis of th e Fe 3d DOS spectrum in terms of a configuration-interaction calculati on on a Fe2+(Se2-)(4) model cluster, we find that the spectral intensi ties in the top 6 eV are predominantly due to transitions to d(6)L fin al-state configuration, where L represents a ligand hole. On the other hand, those at 7-15 eV originate mainly from transitions to the d(5) configuration. The model calculation provides the Fe 3d Coulomb correl ation energy of 4.5 eV.