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Polarization effects in the simulation of lead (II) fluoride

Abstract:

An interionic potential to describe the interactions in PbF2 is constructed from ab initia calculations. The potential is based upon formal ionic charges and includes polarization effects arising from the induced dipoles on both anions and cations. The cation polarization effects are shown to be crucial to explain observable differences between PbF2 and alkaline-earth fluorides of comparable cation size (SrF2 and BaF2). In particular, the lower transition pressure between the β-(fluorite) and...

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Publication status:
Published

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Publisher copy:
10.1088/0953-8984/11/46/304

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume:
11
Issue:
46
Pages:
9009-9024
Publication date:
1999-11-22
DOI:
EISSN:
1361-648X
ISSN:
0953-8984
Source identifiers:
60152
Language:
English
Pubs id:
pubs:60152
UUID:
uuid:4076d26c-7f5a-4bb6-8f51-418d561bdd5a
Local pid:
pubs:60152
Deposit date:
2012-12-19

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