Journal of physics. Condensed matter, 2008-02, Vol.20 (8), p.085222-085222 (9)
2008
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Details
- Autor(en) / Beteiligte
- Titel
- Inter-ionic potentials in solid cubic alkali iodides
- Ist Teil von
- Journal of physics. Condensed matter, 2008-02, Vol.20 (8), p.085222-085222 (9)
- Ort / Verlag
- Bristol: IOP Publishing
- Erscheinungsjahr
- 2008
- Quelle
- Alma/SFX Local Collection
- Beschreibungen/Notizen
- 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.
- Sprache
- Englisch
- Identifikatoren
- ISSN: 0953-8984eISSN: 1361-648XDOI: 10.1088/0953-8984/20/8/085222Titel-ID: cdi_proquest_miscellaneous_32544971
- Format
- –
- Schlagworte
- 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