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Electron Energy-Loss Spectroscopy and the Electronic Structure of ABO3 Ferroelectrics: First Principle Calculations

The electronic structures of ABO3 ferroelectrics are calculated within the density functional theory, and their evolution is analyzed as the crystal-field symmetry changes from cubic to rhombohedral via tetragonal phases. Electronic structure fingerprints that characterize each phase from their electronic spectra are identified. We carried out electron-energy loss spectroscopy experiments by using synchrotron radiation and compared these results to the theoretical spectra calculated within DFT-LDA. The dominant role of the BO6 octahedra in the formation of the energy spectra of ABO3 compounds was demonstrated. Anomalous behavior of plasmons in ferroelectrics was exhibited by the function representing the characteristic energy loss in the region of phase transition.