Quantum-Chemical Determination of Electron-Vibrational Characteristics of Er/Ce:yalo Nanoclusters

A quantum-chemical study of the vibrational and electronic characteristics of the nanocrystalline component of luminescent optical glass-ceramics based on alumina-ittrium garnet doped with Er and Ce ions, which find application in the fabrication of optical integrated circuits, in the technique of solid-state lasers and illumination sources, has been performed. In this work, models of different stoichiometric composition of Er/Ce: YAlO have been calculated by the DFT/uB3PW91/SDD method. The IR spectra were calculated and the absorption bands of the calculated wave numbers were correlated with the measured ones. The electronic spectrum was modeled by the DFT method with B3PW91 and WB97xd functionals, the energies of levels were determined and the forbidden band width was calculated.