First-principles study on incidence direction, individual site character, and atomic projection dependences of ELNES for perovskite compounds

The incidence direction dependence, the individual site character dependence, and the atomic projection dependence of O-K near edge fine structure of the EEL spectrum (ELNES) from YBa2Cu3O7 (YBCO) and SrTiO3 were theoretically simulated using the first-principles band structure calculation. In order to calculate ELNES, a core-hole was introduced at the oxygen 1s orbital, and sufficiently large supercells composed of more than 100 atoms were employed. We found that the intensity of the first peak of O-K ELNES from YBCO strongly depends on the atomic projection direction, and disappears when the spectrum is measured with the other projection directions. The large projection dependence was also predicted in the O-K ELNES of SrTiO3. It was found that those spectral changes according to the position of the projection are caused by the unidirectional Ti–O–Ti bond in SrTiO3.