Cluster calculation of electronic structure and quadrupole interaction in α-Al2O3
- 10 July 1985
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 18 (19), 3673-3685
- https://doi.org/10.1088/0022-3719/18/19/007
Abstract
The electronic structure of alpha -Al2O3 has been studied by means of cluster calculations in order to investigate the influence of chemical bonding on the quadrupole coupling of 27Al and 17O. Charge transfer from oxygen into Al(3s, 3p, 3d) orbitals was found to account for the major part of the quadrupole coupling constant of 27Al. The contribution of these orbitals to the valence states is in agreement with X-ray emission spectra and with previous band calculations in which, however, Al(3d) participation was neglected. The calculated charge density maps are comparable with those from refinements of X-ray diffraction data.Keywords
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