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Electronic Structure of Rare Earth Oxides

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Rare Earth Oxide Thin Films

Part of the book series: Topics in Applied Physics ((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.

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Authors and Affiliations

  1. Computer Science and Mathematics Division and Center for Computational Sciences, Oak Ridge National Laboratory, Tennessee 37831, Oak Ridge, USA

    Leon Petit

  2. Department of Physics and Astronomy, University of Åårhus, Ny Munkegade, DK 8000, Åårhus, Denmark

    Axel Svane

  3. Daresbury Laboratory, Daresbury, WA4 4AD, Warrington, United Kingdom

    Zdzislawa Szotek & Walter M. Temmerman

Authors
  1. Leon Petit
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  2. Axel Svane
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  3. Zdzislawa Szotek
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  4. Walter M. Temmerman
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Marco Fanciulli Giovanna Scarel

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Petit, L., Svane, A., Szotek, Z., Temmerman, W.M. Electronic Structure of Rare Earth Oxides. In: Fanciulli, M., Scarel, G. (eds) Rare Earth Oxide Thin Films. Topics in Applied Physics, vol 106. Springer, Berlin, Heidelberg . https://doi.org/10.1007/11499893_19

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  • DOI: https://doi.org/10.1007/11499893_19

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  • Print ISBN: 978-3-540-35796-4

  • Online ISBN: 978-3-540-35797-1

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