title: First principles pseudopotential calculation of electron energy loss near edge structures of lattice imperfections.
abstract: Theoretical calculations of electron energy loss near edge structures (ELNES) of lattice imperfections, particularly a Ni(111)/ZrO₂(111) heterointerface and an Al₂O₃ stacking fault on the {1100} 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/ZrO₂ interface can be attributable to interfacial oxygen-Ni interactions. In the O-K ELNES of Al₂O₃ 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.
authors.affiliation: Institute of Industrial Science, The University of Tokyo, 153-8505 Tokyo, Japan. teru@iis.u-tokyo.ac.jp
authors.forename: Teruyasu
authors.initials: T
authors.lastname: Mizoguchi
authors.forename: Katsuyuki
authors.initials: K
authors.lastname: Matsunaga
authors.forename: Eita
authors.initials: E
authors.lastname: Tochigi
authors.forename: Yuichi
authors.initials: Y
authors.lastname: Ikuhara