- 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...
Expand abstract - Publication status:
- Published
- Publisher copy:
- 10.1088/0953-8984/11/46/304
-
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- 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
- Copyright date:
- 1999
Journal article
Polarization effects in the simulation of lead (II) fluoride
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