Electronic Structure of Rare Earth Oxides
The electronic structures of dioxides, REO2, and sesquioxides, RE2O3, 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 NdO2 is predicted to exist as a metastable phase – unstable towards the formation of hexagonal Nd2O3. The trends of the band gap structure are discussed.
Keywords71.55.-i; 72.80.Sk; 73.20.At; 75.47.Lx; 77.55.+f
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