Electronic structure of Rare Earth Oxides
Book
·
OSTI ID:1003293
- ORNL
- University of Aarhus, Denmark
- Daresbury Laboratory, UK
The electronic structures of dioxides, REO{sub 2}, and sesquioxides, RE{sub 2}O{sub 3}, of the rare earths, RE = Ce, Pr, Nd,Pm, Sm,Eu, Gd,Tb, Dy and Ho, are calculated with the self-interaction-corrected local-spin-density approximation. The valencies of the rare earth ions are determined from total-energy minimization. Ce, Pr, and Tb are found to have tetravalent configurations in their dioxides, while for all the sesquioxides the trivalent ground-state configuration is most favourable. Tetravalent NdO{sub 2} is predicted to exist as a metastable phase - unstable towards the formation of hexagonal Nd{sub 2}O{sub 3}. The trends of the band gap structure are discussed.
- Research Organization:
- Oak Ridge National Laboratory (ORNL); Center for Computational Sciences
- Sponsoring Organization:
- SC USDOE - Office of Science (SC)
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1003293
- Country of Publication:
- United States
- Language:
- English
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