Author： Kenny S. D. Nguyen-Manh D. Fujitani H. Sutton A. P.
Publisher： Taylor & Francis Ltd
ISSN： 1362-3036
Source： Philosophical Magazine Letters, Vol.78, Iss.6, 1998-12, pp. : 469-476
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Abstract
We have performed extensive ab initio modelling of alumina, calculating energy differences between various possible structures and highlighting the reasons why alumina forms in the corundum structure. We have also performed Harris-Foulkes calculations for these structures and demonstrate the remarkably accurate results that this method gives for these very complex structures.
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