Transferable interaction model for Al2O3
A fully flexible ionic interaction model for alumina, Al2 O3, is developed. The model accounts for ionic polarizability and shape deformations up to the quadrupolar level. The parameters of the interaction potential are optimized by reference to ab initio density-functional theory (DFT)-based electr...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2006
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