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J Chem Phys. 2005 Jul 1;123(1):014703.

Lattice defects and magnetic ordering in plutonium oxides: a hybrid density-functional-theory study of strongly correlated materials.

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  • 1Department of Chemistry, Rice University, Houston, Texas 77251-1892, USA.

Abstract

Experimental studies of actinide oxides are challenging, and conventional electronic structure calculations fail to qualitatively reproduce the scarce data. We employ a new generation of hybrid density functionals to model a defective plutonium dioxide lattice. The procedure is first tested against stoichiometric bulk PuO2 and Pu2O3, for which predictions agree well with experiment where known. The interstitial oxygen in PuO2.25 is found to be singly charged, consistent with experimental observations and contrary to the O2- previously proposed theoretically.

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