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 language | English |
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Pages (from-to) | 37-42 |
Number of pages | 6 |
Journal | Micron |
Volume | 43 |
Issue number | 1 |
DOIs | |
Publication status | Published - 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