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Cohesion and polymorphism in solid rubidium chloride

Abstract:

The cohesive energetics of three phases of solid cubic rubidium chloride, the zinc blende structured 4:4 phase, the 6:6 sodium chloride polymorph and the 8:8 phase with the cesium chloride structure, are computed using a non-empirical fully ionic model. The rearrangement energies needed to convert free anions to their optimal states in-crystal, two-body inter-ionic potentials, plus the further contributions arising from electron correlation, are reported. The 'optimal' anion-anion potentials,...

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Publication status:
Published

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Publisher copy:
10.1088/0953-8984/18/2/023

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Journal:
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume:
18
Issue:
2
Pages:
683-702
Publication date:
2006-01-18
DOI:
EISSN:
1361-648X
ISSN:
0953-8984
URN:
uuid:7e012166-d004-4492-b667-013c7ea2cdd7
Source identifiers:
19300
Local pid:
pubs:19300
Language:
English

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