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

12 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
Externally publishedYes

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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