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• W2029879075 startingPage "7881" @default.
• W2029879075 abstract "The electronic structure of the Cr2O3(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." @default.
• W2029879075 created "2016-06-24" @default.
• W2029879075 creator A5031492875 @default.
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• W2029879075 date "1999-09-24" @default.
• W2029879075 modified "2023-09-30" @default.
• W2029879075 title "Electronic states of the Cr₂O₃(0001) surface from<i>ab initio</i>embedded cluster calculations" @default.
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• W2029879075 doi "https://doi.org/10.1088/0953-8984/11/40/319" @default.
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