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A generic ionic potential for the alkaline-earth oxides and the anomalous crystal structure of ZnO

Abstract:

It is shown that 'compressible ion' potentials, which represent the results of ab initio electronic structure calculations on MgO and CaO and which represent their phase transitions accurately, can be transferred successfully to other alkaline earth oxides by substitution of accepted values for the cation radii. The application of such a potential to ZnO erroneously predicts a ground-state crystal structure of rocksalt symmetry. After extending the interaction model to allow for the presence ...

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Publication status:
Published

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Publisher copy:
10.1080/002689797172886

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
MOLECULAR PHYSICS
Volume:
90
Issue:
1
Pages:
75-84
Publication date:
1997-01-05
DOI:
ISSN:
0026-8976
URN:
uuid:33102c06-eaf6-4b2a-bbe9-15f1f95a3dfb
Source identifiers:
60179
Local pid:
pubs:60179
Language:
English

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