A First Principles Investigation of the Electronic Structure of Actinide Oxides
Conference
·
OSTI ID:1011016
- Daresbury Laboratory, UK
- University of Aarhus, Denmark
- ORNL
The ground state electronic structures of the actinide oxides AO, A{sub 2}O{sub 3} and AO{sub 2} (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.
- Research Organization:
- Oak Ridge National Laboratory (ORNL)
- Sponsoring Organization:
- SC USDOE - Office of Science (SC)
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1011016
- Country of Publication:
- United States
- Language:
- English
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