Electronic structure and ground-state properties of the actinide dioxides

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

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

59 Citations (Scopus)
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We use the linear muffin-tin orbital method and the local density approximation to calculate the cohesive energies, equilibrium lattice constants and bulk moduli of ThO2, UO2 and PuO2. These calculations provide a framework within which to discuss the bonding in this system. The band structure of UO2 is examined in particular detail and its volume dependence is discussed.

Original languageEnglish
Pages (from-to)1189-1203
Number of pages15
JournalJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
Issue number7
Publication statusPublished - 1 Dec 1987
Externally publishedYes


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