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Computer‐Assisted Search for Nonlinear Optical Crystals
Author(s) -
Chen Chuangtian,
Ye Ning,
Lin Jiao,
Jiang Jie,
Zeng Wenrong,
Wu Baichang
Publication year - 1999
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/(sici)1521-4095(199909)11:13<1071::aid-adma1071>3.0.co;2-g
Subject(s) - nonlinear optical , materials science , boron , nonlinear system , band gap , optical materials , nonlinear optics , refractive index , energy (signal processing) , optoelectronics , optics , mathematics , organic chemistry , physics , statistics , quantum mechanics , chemistry
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 d ij 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 (KBe 2 BO 3 F 2 ) and SBBO (Sr 2 Be 2 B 2 O 7 ) 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 d ij coefficients of the borate nonlinear optical (NLO) crystals discovered recently whose d ij coefficients have not been determined experimentally.