Strategy for the optical property studies in ultraviolet nonlinear optical crystals from density functional theory

The predictive capabilities of the density functional theory with various exchange–correlation functionals on the energy band gaps and optical properties in ultraviolet nonlinear optical (UV NLO) crystals are systematically investigated. We find that the energy band gaps of these crystals can be accurately predicted by the non-local hybrid functionals and sX-LDA functionals, but their calculated optical properties are not consistent with the experimental results compared to the usually adopted LDA or GGA functionals with the scissors corrections. Accordingly, we propose that a precise and effective strategy to study the optical properties in the UV NLO crystals without any experimental parameter should be the combination of different functional calculations.