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

► Almost all representative structural features of known UV NLO crystals are studied. ► Various XC functionals are used to study the electronic and optical properties. ► Hybrid and sX-LDA XC functionals are good at energy band gap prediction. ► Scissors-corrected LDA and GGA are good at optical property prediction. ► Their combinations can accurately predict optical properties without parameter.