Computer-assisted design for nonlinear optical crystals

摘要: Based on the anionic group theory, a computer-assisted material design system (CAMDS) has been developed and shown to be highly efficient means for discovering nonlinear optical crystals. In this method, important properties of target compounds (borates, example), such as dij coefficients, refractive indices energy bandgap, are calculated so that prior evaluation can made before experiments. The results have given meaningful guide ensuring experiments, which led our discoveries KBBF (KBe2BO3F2) SBBO (Sr2Be2B2O7) in previous years followed by other members family recent years. On hand, also used evaluate coefficients borate NLO crystals discovered recently whose not determined from experiment.© (1998) COPYRIGHT SPIE--The International Society Optical Engineering. Downloading abstract is permitted personal use only.