- Abstract:
-
An extended ionic interaction model, originally devised for alkaline earth oxides, is transformed into a potential for Cr2O3 by scaling parameters in a well-defined way to allow for the changes in cation radius and charge and in ionic polarizability. The extended ionic model allows for the induction of dipoles and quadrupoles and for deformations in the ionic shape, as perceived through the short-range interionic repulsion. The transformed potential predicts corundum as the lowest energy crys...
Expand abstract - Publication status:
- Published
- Publisher copy:
- 10.1088/0953-8984/11/8/004
-
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- Publisher:
- IOP
- Journal:
- JOURNAL OF PHYSICS-CONDENSED MATTER
- Volume:
- 11
- Issue:
- 8
- Pages:
- 1903-1914
- Publication date:
- 1999-03-01
- DOI:
- EISSN:
-
1361-648X
- ISSN:
-
0953-8984
- URN:
-
uuid:4068be4b-fe0f-42db-8135-c503a64b862d
- Source identifiers:
-
60162
- Local pid:
- pubs:60162
- Language:
- English
- Copyright date:
- 1999
Journal article
Crystal structure and surface relaxation in Cr2O3 with a transferable oxide interaction potential
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