TITLE

All-electron density functional theory calculations of the zero-pressure properties of plutonium dioxide

AUTHOR(S)
Boettger, Jonathan C.; Ray, Asok K.
PUB. DATE
July 2000
SOURCE
AIP Conference Proceedings;2000, Vol. 532 Issue 1, p422
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The fluorite structure light-actinide dioxides, uranium dioxide and plutonium dioxide, are both known to be prototypical Mott-Hubbard insulators, with band gaps produced by strong Coulomb correlation effects that are not adequately accounted for in traditional density functional theory (DFT) calculations. Indeed, DFT electronic structure calculations for these two actinide dioxides have been shown to incorrectly predict metallic behavior. The highly-correlated electron effects exhibited by the actinide dioxides, combined with the large relativistic effects (including spin-orbit coupling) expected for any actinide compound, provide an extreme challenge for electronic structure theorists. For this reason, few fully-self-consistent DFT calculations have been carried out for the actinide dioxides, in general, and only one for plutonium dioxide. In that calculation, the troublesome 5f electrons were treated as core electrons, and spin-orbit coupling was ignored. © 2000 American Institute of Physics.
ACCESSION #
5663290

 

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