Ab-initio multiplet calculation of oxygen vacancy effect on Ti-L2,3 electron energy loss near edge structures of BaTiO3.

The effect of oxygen vacancy on Ti-L2,3 electron energy-loss near-edge structures (ELNES) of BaTiO3 was theoretically investigated through ab initio multiplet calculation. The presence of an oxygen vacancy influences spectral features not only at the nearest neighbor Ti site but also at Ti sites further from the oxygen vacancy. The effects of different oxygen vacancy concentrations were also investigated. Based on this study, it was concluded that the detection limit for oxygen vacancy with Ti-L2,3 ELNES is approximately 1%. [ABSTRACT FROM AUTHOR]