Cohesive properties of CaF2 and UO2 in the atomic sphere approximation

P. J. Kelly*, M. S.S. Brooks

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

19 Citations (Scopus)
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Abstract

The zero-temperature equations of state of UO2 and CaF 2 have been computed from semi-relativistic LMTO calculations. The calculated lattice parameters are 1/2% above and 5% below the experimentally determined equilibria for UO2 and CaF2 respectively. The computed bulk moduli are 3.0*1012 and 0.71*10 12 dyn cm-2 and the band gap of UO2 is found to be 5.35 eV.

Original languageEnglish
Article number004
JournalJournal of Physics C: Solid State Physics
Volume13
Issue number32
DOIs
Publication statusPublished - 1 Dec 1980
Externally publishedYes

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