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Computer-Assisted Search for Nonlinear Optical Crystals
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1999
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Crystal StructureOptical MaterialsEngineeringNonlinear OpticsChemistryOptical PropertiesSbbo FamilyPhotonicsDij CoefficientsNonlinear Optical CrystalsPhysicsCrystal MaterialNon-linear OpticComputer-assisted SearchNonlinear CrystalsQuantum ChemistryBrillouin ScatteringCrystallographyCrystal Structure DesignNatural SciencesSpectroscopyApplied PhysicsCondensed Matter Physics
Based on anionic group theory, a computer-assisted material design system (CAMDS) has been developed. This method has proved to be a highly efficient means of discovering nonlinear optical crystals. In this method, important optical properties of the target compounds (borates, for example), such as the dij coefficients, refractive indices, and energy bandgap, are calculated so that a prior evaluation can be made before experiments. The results have given a meaningful guide to ensuing experiments, which have led to our discoveries of KBBF (KBe2BO3F2) and SBBO (Sr2Be2B2O7) in the past several years, followed by other members of the SBBO family in recent years. On the other hand, this system can also be used to evaluate the dij coefficients of the borate nonlinear optical (NLO) crystals discovered recently whose dij coefficients have not been determined experimentally.