Abstract
Electronic structure of Sr x Ba1- x Nb2O6 crystals in the energy range involving the valence and conduction bands has been studied theoretically and experimentally using the DFT-based ab initio VASP code and the spectroscopic ellipsometry method with synchrotron radiation. The Sr0.61Ba0.39Nb2O6 sample of the congruently melting composition is characterized by the greatest difference of the experimental dielectric function ϵ(E) compared to the non congruently melting compositions of Sr x Ba1- x Nb2O6 (x = 0.40, 0.55, 0.65, 0.75). Electronic band structures of Sr0.60Ba0.40Nb2O6 and LiNbO3 crystals in the energy range of 6–8 eV and the corresponding dielectric functions ϵ(E) in the photon energy range of 3–10 eV have been found to be similar, what is caused by similar octahedral NbO6 complexes in the crystals.
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