Ab initio study on optical properties of glycine sodium nitrate: a novel semiorganic nonlinear optical crystal

The electronic structure, and linear and nonlinear optical susceptibilities of crystalline glycine-sodium nitrate (GSN) has been studied using the full potential linear augmented plane wave method within density-functional theory. In addition, we have investigated the excitonic effects by means of the bootstrap exchange-correlation kernel within time dependent density functional theory. The crystal in question has a band structure with low dispersion which is a characteristic behavior of molecular crystals. Findings show that the inorganic nitrate group plays a major role in enhancing the optical response of this semi-organic crystal. Although, GSN shows a smaller nonlinear response, in comparison with organic crystals, it has a wide range of transparency as well as sufficient anisotropy, which make it a promising crystal for nonlinear applications. This study show that chi((2))(yyx) is more important in the infrared region of the spectra, while chi((2))(yzy) possesses the dominant peak in ultraviolet region. In addition to the high potential of excitonic effects, the investigated crystal shows extremely small wavelengths of plasmon peaks.