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A first principles investigation of the electronic structure of actinide oxides

Published online by Cambridge University Press:  01 February 2011

Leon Petit ,
Axel Svane ,
Zdzislawa Szotek ,
Walter Temmerman  and
Malcolm Stocks
Leon Petit
Affiliation:
leon.petit@stfc.ac.uk, Daresbury Laboratory, Computational Science and Engineering, Daresbury, United Kingdom
Axel Svane
Affiliation:
svane@phys.au.dk, Aarhus University, Department of Physics and Astronomy, Aarhus, Denmark
Zdzislawa Szotek
Affiliation:
zdzislawa.szotek@stfc.ac.uk, Daresbury Laboratory, Computational Science and Engineering, Daresbury, United Kingdom
Walter Temmerman
Affiliation:
walter.temmerman@stfc.ac.uk, Daresbury Laboratory, Computational Science and Engineering, Daresbury, United Kingdom
Malcolm Stocks
Affiliation:
stocksgm@ornl.gov, Oak Ridge National Laboratory, Materials Science and Technology Division, Oak Ridge, Tennessee, United States
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Abstract

The ground state electronic structures of the actinide oxides AO, A2O3 and AO2 (A=U, Np, Pu, Am, Cm, Bk, Cf) are determined from first-principles calculations using the self-interaction corrected local spin-density approximation. Our study reveals a strong link between preferred oxidation number and degree of localization. The ionic nature of the actinide oxides emerges from the fact that those oxides where the ground state is calculated to be metallic do not exist in nature, as the corresponding delocalized f-states favour the accommodation of additional O atoms into the crystal lattice.

Keywords

electronic structureoxideactinide
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1265: Symposium AA – Scientific Basis for Nuclear Waste Management XXXIV , 2010 , 1265-AA05-04-Z07-04
Copyright
Copyright © Materials Research Society 2010

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