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Transferable interaction model for Al2O3

Abstract:

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 electronic structure calculations. Two potential models, derived from DFT using the local density approximation (LDA) and the generalized gradient approximation (GGA), respectively are compared. Both pot...

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Publication status:
Published

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Publisher copy:
10.1103/PhysRevB.74.024112

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Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
PHYSICAL REVIEW B
Volume:
74
Issue:
2
Publication date:
2006-07-05
DOI:
EISSN:
1550-235X
ISSN:
1098-0121
URN:
uuid:f52b0f9a-b193-40e9-9ee8-d3aa19b8bce6
Source identifiers:
60107
Local pid:
pubs:60107
Language:
English

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