First-principles calculation of oxygen K-electron energy loss near edge structure of HfO2

T. Mizoguchi, M. Saitoh, Y. Ikuhara

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    12 Citations (Scopus)

    Abstract

    Oxygen K-electron energy loss near edge structures (ELNES) of monoclinic, tetragonal, and cubicHfO2 were calculated by the first-principles full-potential augmented plane wave plus local orbitals (APW+lo) method. By considering the relativistic effect as well as the core-hole effect in the calculation, the experimental oxygen K ELNES was successfully reproduced. The first, second, third, and fourth peaks originate from oxygen p components hybridized with Hf d-eg, d-t2g, s, and p components, respectively. It was found that the spectral differences among the polymorphs are mainly caused by the local structure of the Hf in the crystal.

    Original languageEnglish
    Article number104212
    JournalJournal of Physics Condensed Matter
    Volume21
    Issue number10
    DOIs
    Publication statusPublished - 2009 May 18

    ASJC Scopus subject areas

    • Materials Science(all)
    • Condensed Matter Physics

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