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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


Castiglione, MJ More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Madden, PA More by this 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
URN:
uuid:4076d26c-7f5a-4bb6-8f51-418d561bdd5a
Source identifiers:
60152
Local pid:
pubs:60152
Language:
English

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