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Journal article

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

Authors


More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
Physical Review B More from this journal
Volume:
74
Issue:
2
Publication date:
2006-07-01
DOI:
EISSN:
1550-235X
ISSN:
1098-0121
Language:
English
Pubs id:
pubs:60107
UUID:
uuid:f52b0f9a-b193-40e9-9ee8-d3aa19b8bce6
Local pid:
pubs:60107
Source identifiers:
60107
Deposit date:
2012-12-19

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