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Atomic and Electronic Structure of the Corundum (0001) Surface

Published online by Cambridge University Press:  15 February 2011

V. E. Puchin ,
E. A. Kotomin  and
A. L. Shluger
V. E. Puchin
Affiliation:
University of Latvia, Rainis blvd. 19, Riga, LV-1586, Latvia
E. A. Kotomin
Affiliation:
University of Latvia, Rainis blvd. 19, Riga, LV-1586, Latvia
A. L. Shluger
Affiliation:
Centre for Materials Research, Department of Physics, University College London, Gower St., London WC1E 6BT, U.K.
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Abstract

The electronic structure and geometry of the Al terminated corundum (0001) surface were studied using a slab model within the ab-initio Hartree-Fock technique. The distance between the top Al plane and the next O basal plane is found to be considerably reduced on relaxation (by 0.57 Å, i.e. by 68% of the corresponding interlayer distance in the bulk). An interpretation of experimental photoelectron spectra (UPS Hel) and metastable impact electron spectra (MIES) is given. Calculated projected densities of states exhibit a strong dependence on the relaxation of surface atoms.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 453: Symposium R – Solid State Chemistry of Inorganic Materials , 1996 , 721
Copyright
Copyright © Materials Research Society 1997

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