Predictions for core-level X-ray photoemission spectra of divalent and trivalent 3d transition-metal compounds

Abstract

Core-level metal 2p X-ray photoemission spectra are calculated by a configuration-interaction cluster model for divalent and trivalent transition-metal (TM) compounds, with TM cations ranging from Mn to Cu octahedrally coordinated by six ligand anions, for a wide range of model parameter values for Δ (charge-transfer energy), U (d-d coulombic repulsion energy) and T (ligand p-metal d hybridization strength). Predictions for the positions and intensities of the satellite structures as these parameters are varied are plotted to form a practical look-up table for the various cluster model solutions found from experimentally determined spectra. In addition, the net d-electron occupation numbers for the ground states described by the model parameters are also calculated.