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  Electronic states of the Cr2O3(0001) surface from ab initio embedded cluster calculations

Mejias, J., Staemmler, V., & Freund, H.-J. (1999). Electronic states of the Cr2O3(0001) surface from ab initio embedded cluster calculations. Journal of Physics: Condensed Matter, 11(40), 7881-7891. doi:10.1088/0953-8984/11/40/319.

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 Creators:
Mejias, J.A.1, Author
Staemmler, V.1, Author
Freund, Hans-Joachim2, Author           
Affiliations:
1Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Germany, ou_persistent22              
2Chemical Physics, Fritz Haber Institute, Max Planck Society, ou_24022              

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 Abstract: The electronic structure of the Cr2O3(0001)(0001) surface is studied by means of ab initio embedded cluster calculations. Charge distributions and local d-d excitations are analysed for different geometrical relaxations of the surface. In the ground state there is considerable delocalization of electrons from the oxygen 2p band into the partly occupied 3d AOs of the Cr cations at the surface such that their ionicity is reduced to Cr2+ as compared to Cr3+ in the bulk. The calculated d-d and charge transfer excitations agree very well with the prominent loss peaks observed experimentally by means of electron energy loss spectroscopy (EELS) at the Cr2O3(0001) surface.

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Language(s): eng - English
 Dates: 1999-03-021999-10-11
 Publication Status: Issued
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1088/0953-8984/11/40/319
 Degree: -

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Title: Journal of Physics: Condensed Matter
  Abbreviation : J. Phys. Condens. Matter.
Source Genre: Journal
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Affiliations:
Publ. Info: Bristol : IOP Publishing
Pages: 11 Volume / Issue: 11 (40) Sequence Number: - Start / End Page: 7881 - 7891 Identifier: ISSN: 0953-8984
CoNE: https://pure.mpg.de/cone/journals/resource/954928562478