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

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.