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Lecture Paul S. Bagus


29 juni 2004 FWN-Building 5116.0107, Nijenborgh 4, 9747 AG, Groningen
Speaker:Dr. Paul S. Bagus
Affiliation:Dept. of Chemistry, University of North Texas
Title:New insight into transition metal XPS: ligand field effects for the 3p of Cr2O3
Date:Tue Jun 29, 2004
Location:FWN-Building 5116.0107
Host:R. Broer
Telephone:+31 50 363 4374


A major reason for the departure of core level X-ray photoelectron spectra (XPS) of transition metal cations in oxides from the predictions of atomic models is shown to arise from ligand field splittings in the initial state of photoemission. The splitting often leads to a change in the spatial degeneracy of the initial state but the consequences of this for XPS have not been explicitly identified in prior work. Results are reported for non-empirical cluster model many body wavefunctions for the 3p XPS of Cr2O3. The agreement of the theoretical cluster model XPS with experiment is considerably improved over the pure atomic model. Furthermore, the treatment allows screening of the core hole through changes in the covalent character of the cluster orbitals. This is quite different from the usual description of screening in oxides within the framework of charge transfer configurations and it offers new insights into the role of charge transfer for satellite structure.
Laatst gewijzigd:22 oktober 2012 14:30