A rigorous non-empirical theoretical analysis of the 2p XPS of NiO: Is it necessary to invoke nonlocal screening?
- Univ. of North Texas, Denton, TX (United States)
- C. R. Brundle and Associates, Soquel, CA (United States)
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
The role of ligand field effects and many-body effects arising from angular momentum coupling and shake effects for the XPS of NiO, as a representative transition metal oxide, have been investigated using rigorous, non-empirical wave functions for single site cluster models. Here it is shown that important features of the XPS arise from proper treatment of angular momentum coupling and it is unnecessary to invoke non-local screening to explain the experimental XPS. Contrary to the usual understanding, it is shown that inclusion of shake excitations in the many body wavefunctions is responsible for the high BE satellites that are observed. The contribution of covalent mixing of metal and ligand orbitals in the closed shells to screening of core-holes is demonstrated.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
- Grant/Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1762484
- Alternate ID(s):
- OSTI ID: 1734369
- Report Number(s):
- PNNL-SA-149146
- Journal Information:
- Journal of Electroanalytical Chemistry, Vol. 875; ISSN 1572-6657
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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