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(1 1 1)/ZrO2(1 1 1) heterointerface and an Al2O3 stacking fault on the {1 1¯ 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/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.

► We demonstrate a powerful combination of ELNES with first principles pseudopotential calculation to unravel atomic and electronic structure of lattice imperfection. ► By using pseudopotential ELNES calculation method, experimental ELNES from the lattice imperfection can be calculated. ► We pave the way to investigate atomic and electronic structure at lattice imperfection by combining ELNES and first principles pseudopotential calculation. ► We demonstrate that spectral features of ELNES can be sensitively changed by local coordinations and chemical bondings at the lattice imperfections.