Journal article
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
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Bibliographic Details
- 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
Item Description
- Language:
- English
- Pubs id:
-
pubs:60152
- UUID:
-
uuid:4076d26c-7f5a-4bb6-8f51-418d561bdd5a
- Local pid:
- pubs:60152
- Deposit date:
- 2012-12-19
Terms of use
- Copyright date:
- 1999
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