Electron-energy-loss function of LiTaO3 and LiNbO3 by X-ray photoemission spectroscopy:: Theory and experiment

We report experimental energy-loss structures in x-ray photoemission spectra of single crystalline LiTaO3 and LiNbO3, and then compare these with theoretical electron-energy-loss functions calculated from first principles using the full-potential linearized augmented plane-wave method in the local-density approximation. The energy-loss structure of core electrons can be approximated by a sum of four components: for LiTaO3, the peaks positioned at 8.0, 13.4, 15.8, and 22.6 eV; for LiNbO3, those positioned at 7.0, 12.0, 14.5, and 21.8 eV. The momentum matrix elements between Bloch functions were evaluated to determine the electron energy-loss functions. The theoretical electron-energy-loss functions agreed fairly well with the experimental one. The experimental peaks positioned at 8.0, 13.4, and 15.8 eV for LiTaO3 and those at 7.0, 12.0, and 14.5 eV for LiNbO3 were assigned to the interband transitions from the valence band to the conduction bands. The peaks at 22.6 eV for LiTaO3 and 21.8 eV for LiNbO3 were ascribed to the electron excitation from the O 2s level to the lower conduction band.