First principles pseudopotential calculation of electron energy loss near edge structures of lattice imperfections

Teruyasu Mizoguchi, Katsuyuki Matsunaga, Eita Tochigi, Yuichi Ikuhara

    Research output: Contribution to journalArticlepeer-review

    10 Citations (Scopus)

    Abstract

    Theoretical calculations of electron energy loss near edge structures (ELNES) of lattice imperfections, particularly a Ni(111)/ZrO 2(111) heterointerface and an Al 2O 3 stacking fault on the {1 1̄ 0 0} plane, are performed using a first principles pseudopotential method. The present calculation can qualitatively reproduce spectral features as well as chemical shifts in experiment by employing a special pseudopotential designed for the excited atom with a core-hole. From the calculation, spectral changes observed in O-K ELNES from a Ni/ZrO 2 interface can be attributable to interfacial oxygen-Ni interactions. In the O-K ELNES of Al 2O 3 stacking faults, theoretical calculation suggests that the spectral feature reflects coordination environment and chemical bonding. Powerful combinations of ELNES with a pseudopotential method used to investigate the atomic and electronic structures of lattice imperfections are demonstrated.

    Original languageEnglish
    Pages (from-to)37-42
    Number of pages6
    JournalMicron
    Volume43
    Issue number1
    DOIs
    Publication statusPublished - 2012 Jan 1

    Keywords

    • ELNES
    • First principles calculation
    • Lattice imperfection
    • Pseudopotential

    ASJC Scopus subject areas

    • Structural Biology
    • Materials Science(all)
    • Physics and Astronomy(all)
    • Cell Biology

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