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Interionic interactions and fast-ion conduction in CaF2

Abstract:

Simulations of the superionic conductor CaF2 have been undertaken, with a model for the interionic interactions derived directly from electronic structure calculations. The model includes such many-body effects as polarization and the adaptation of the size of the anion to its instantaneous environment ("compression"). Physical properties of CaF2 accurately reproduced include the phonon frequencies, the fluorite→-PbCl2-structure phase transition and the solid-state diffusion. Analysis shows t...

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Publication status:
Published

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Publisher copy:
10.1063/1.472982

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
105
Issue:
24
Pages:
11209-11219
Publication date:
1996-12-22
DOI:
ISSN:
0021-9606
Source identifiers:
60181
Language:
English
Pubs id:
pubs:60181
UUID:
uuid:32ef35e8-cc72-4de0-a6de-62599eb39504
Local pid:
pubs:60181
Deposit date:
2012-12-19

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