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Crystal structure and surface relaxation in Cr2O3 with a transferable oxide interaction potential

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...

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Publication status:
Published

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Publisher copy:
10.1088/0953-8984/11/8/004

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
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

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