Electron Spectroscopy and the Electronic Structure of KNbO3: First Principle Calculations
Trepakov, V. A.
Mamedov, A. M.
Taylor & Francis Online
Simsek, S., Koc, H., Trepakov, V. A., Mamedov, A. M., & Ozbay, E. (2014). Electron Spectroscopy and the Electronic Structure of KNbO3: First Principle Calculations. Ferroelectrics, 461(1), 99-105.
Please cite this item using this persistent URLhttp://hdl.handle.net/11693/12411
The electronic structures of KNbO(3)were calculated within the density functional theory, and their evolution was analyzed as the crystal-field symmetry changes from cubic to rhombohedral via tetragonal phase. We carried out electron-energy loss spectroscopy experiments by using synchrotron radiation and compared the results with the theoretical spectra calculated within Density Functional Theory. The dominant role of the NbO(6)octahedra in the formation of the energy spectra of KNbO(3)compound was demonstrated. The anomalous behavior of plasmons in ferroelectrics was exhibited by the function representing the characteristic energy loss in the region of phase transition.