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 the Fe 3d DOS spectrum in terms of a configuration-interaction calculation on a Fe2+(Se2-)4 model cluster, we find that the spectral intensities in the top 6 eV are predominantly due to transitions to d6L final-state configuration, where L represents a ligand hole. On the other hand, those at 7-15 eV originate mainly from transitions to the d5 configuration. The model calculation provides the Fe 3d Coulomb correlation energy of 4.5 eV.
ASJC Scopus subject areas
- Condensed Matter Physics