Abstract
Investigations are continued into the usefulness of semi-empirical molecular orbital techniques to the calculation of the electronic properties of ionic crystals. The cluster model is used, on which the molecular orbital calculations are made, with the remaining material approximated by the inclusion of a Madelung potential derived from those atoms not in the cluster.
Applications have been made to the bulk properties of LiF and MgO, with very good results. Surface properties of MgO have been investigated using a surface Madelung potential to represent the remaining crystal; the results in this case show a closure in the band gap on approaching the surface, which is consistent with experimental observations.
The long term aim of the work is to provide a simple, computationally viable method for the investigation of complex defects in ionic crystals. To this end we have performed a calculation on the U centre in LiF. Consistently good results have been obtained for all these properties showing that this is a viable method for these systems and that complex defects may be approached with some optimism that the method provides a useful tool.
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Theoretical Physics Division, United Kingdom Atomic Energy Research Establishment, Harwell, Nr. Didcot, Berkshire.
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Hayns, M.R., Dissado, L. Application of semi-empirical molecular orbital methods to the calculation of properties of ionic crystals. Theoret. Chim. Acta 37, 147–158 (1975). https://doi.org/10.1007/BF00549565
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DOI: https://doi.org/10.1007/BF00549565