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  Revisiting surface core-level shifts for ionic compounds

Bagus, P. S., Nelin, C. J., Zhao, X., Levchenko, S. V., Davis, E., Weng, X., et al. (2019). Revisiting surface core-level shifts for ionic compounds. Physical Review B, 100(11): 115419. doi:10.1103/PhysRevB.100.115419.

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PhysRevB.100.115419.pdf (Publisher version), 580KB
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PhysRevB.100.115419.pdf
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 Creators:
Bagus, Paul S.1, Author
Nelin, Connie J., Author
Zhao, Xunhua2, Author           
Levchenko, Sergey V.2, Author           
Davis, Earl3, Author           
Weng, Xuefei3, Author           
Späth, Florian4, Author
Papp, Christian4, Author
Kuhlenbeck, Helmut3, Author           
Freund, Hans-Joachim3, Author           
Affiliations:
1Department of Chemistry, University of North Texas, Denton, Texas 76203-5017, USA, ou_persistent22              
2NOMAD, Fritz Haber Institute, Max Planck Society, ou_3253022              
3Chemical Physics, Fritz Haber Institute, Max Planck Society, ou_24022              
4Lehrstuhl für Physikalische Chemie II, Universität Erlangen-Nürnberg, Egerlandstrasse 3, 91058 Erlangen, Germany, ou_persistent22              

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 Abstract: The shifts of core-level binding energies can provide powerful information about the electronic structure of a material. Understanding the physical origin of these shifts for catalytically relevant oxides may provide important insight into their properties. This requires reliable theoretical methods which are able to relate the binding energy shifts to the electronic structure. In order to establish such a methodology, the CaO(100) surface to bulk core-level binding energy shifts have been studied with Hartree-Fock and density-functional theory methods using both cluster and periodic slab models. The shifts obtained from the different theoretical methods are compared with each other and with data from synchrotron-based x-ray photoelectron spectroscopy (XPS) measurements. With a common approximation for the slab model treatment of XPS, the predicted binding energy shifts are seriously in error. The origin of the error is identified as arising from a flawed treatment of the surface atom binding energies, and a method for correcting the failure is presented.

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Language(s): eng - English
 Dates: 2019-08-282019-09-122019-09-15
 Publication Status: Published in print
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevB.100.115419
 Degree: -

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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: 5 Volume / Issue: 100 (11) Sequence Number: 115419 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008