Local Electronic and Atomic Structure of Ce<SUP>3+</SUP>-Containing Fluoride/Oxide Determined by TEM-EELS and First-Principles Calculations

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  • Nishida Ikuo
    Department of Materials, Physics and Energy Engineering, Nagoya University
  • Tatsumi Kazuyoshi
    Department of Materials, Physics and Energy Engineering, Nagoya University
  • Muto Shunsuke
    Department of Materials, Physics and Energy Engineering, Nagoya University

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  • Local electronic and atomic structure of Ce[3+]-containing fluoride/oxide determined by TEM-EELS and first-principles calculations

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Abstract

We investigated the local atomic and electronic structure around Ce in CeF3 and Ce2O3 by the combination analysis of F- and O-K shell electron energy loss near edge structures (ELNES) and first-principles calculations. The energy width of the main edge structure depended on the interaction between Ce5d orbitals and the neighboring F/O atoms. Not only ELNES but also the reported emission and excitation spectra were qualitatively consistent with the electronic structures of density functional theory (DFT) calculations with Hubbard U for the Ce4f energy correction. Main factors determining the emission wavelength of the fluoride and Ce-doped oxides were discussed.

Journal

  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 50 (5), 952-958, 2009

    The Japan Institute of Metals and Materials

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