Inter-ionic potentials in solid cubic alkali iodides

A non-empirical fully ionic description, with the anion wavefunctions in their compressed but still spherically symmetrical states optimal for the crystal, is presented for the cohesive energetics of two cubic phases of three solid iodides, KI, RbI and CsI. The non-correlated part of the energy is c...

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Bibliographic Details
Published inJournal of physics. Condensed matter Vol. 20; no. 8; pp. 085222 - 085222 (9)
Main Authors Housden, M P, Pyper, N C
Format Journal Article
LanguageEnglish
Published Bristol IOP Publishing 27.02.2008
Institute of Physics
Subjects
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Electron states
Equations of state, phase equilibria, and phase transitions
Exact sciences and technology
Methods of electronic structure calculations
Physics
Specific phase transitions
Structural transitions in nanoscale materials
Interionic potentials
Cubic lattices
Rubidium iodide
Blende structure
Relativistic effect
Covalent bonds
Electron correlations
N-body problems
Lattice energy
Wave functions
Potassium iodide
Cohesive energy
Cesium iodide
Polymorphism
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Summary:A non-empirical fully ionic description, with the anion wavefunctions in their compressed but still spherically symmetrical states optimal for the crystal, is presented for the cohesive energetics of two cubic phases of three solid iodides, KI, RbI and CsI. The non-correlated part of the energy is computed using the RELCRION program which takes full account of relativistic effects. Both the dispersive attractions and energies arising from electron correlations of short range are computed.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/20/8/085222