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

Mejias, J.A.; Staemmler, V.; Freund, Hans-Joachim

doi:10.1088/0953-8984/11/40/319

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

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Freund, Hans-Joachim
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Citation

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.

Cite as: https://hdl.handle.net/21.11116/0000-0009-05FE-4

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.