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Computer-Assisted Search for Nonlinear Optical Crystals

Chen, Chuangtian ; Ye, Ning ; Lin, Jiao ; Jiang, Jie ; Zeng, Wenrong ; Wu, Baichang

Advanced materials (Weinheim), 1999-09, Vol.11 (13), p.1071-1078 [Periódico revisado por pares]

Weinheim: WILEY-VCH Verlag GmbH

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  • Título:
    Computer-Assisted Search for Nonlinear Optical Crystals
  • Autor: Chen, Chuangtian ; Ye, Ning ; Lin, Jiao ; Jiang, Jie ; Zeng, Wenrong ; Wu, Baichang
  • É parte de: Advanced materials (Weinheim), 1999-09, Vol.11 (13), p.1071-1078
  • Notas: istex:55CBBF512690A327777D319EDC0DA72D99C00B9B
    ark:/67375/WNG-KCZNLZHX-P
    ArticleID:ADMA1071
  • Descrição: 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. A computer‐assisted material design system (CAMDS) based on anionic group theory and its effectiveness in the search for new nonlinear optical crystals are described. CAMDS provides useful guidance through prior evaluation of the optical properties of the target compounds. The Figure shows the (Al3B3O6)∞ network structure of BABO (BaAl2B2O7), one of the compounds developed via this approach.
  • Editor: Weinheim: WILEY-VCH Verlag GmbH
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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