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Electronic Structure of Rare Earth Oxides

  • Leon Petit
  • Axel Svane
  • Zdzislawa Szotek
  • Walter M. Temmerman
Chapter
Part of the Topics in Applied Physics book series (TAP, volume 106)

Abstract

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.

Keywords

71.55.-i; 72.80.Sk; 73.20.At; 75.47.Lx; 77.55.+f 

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Authors and Affiliations

  • Leon Petit
    • 1
  • Axel Svane
    • 2
  • Zdzislawa Szotek
    • 3
  • Walter M. Temmerman
    • 3
  1. 1.Computer Science and Mathematics Division and Center for Computational SciencesOak Ridge National LaboratoryOak RidgeUSA
  2. 2.Department of Physics and AstronomyUniversity of ÅårhusÅårhusDenmark
  3. 3.Daresbury LaboratoryDaresburyWarringtonUnited Kingdom

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