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Theoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates

机译：孤对活性对硼酸铅带隙和SHG响应影响的理论研究

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Metal lone pairs play an important role in determining the SHG enhancement and bandgap red shift. In this work, the electronic structures and optical properties of a class of lead borates Pb2B5O9Cl, BaPb [B5O9(OH)]center dot H2O, and Ba2Pb(B3O6)(2) have been investigated to uncover the influence of the lead atom on the band gap and SHG response. It is found that BaPb[B5O9(OH)]center dot H2O and Ba2Pb(B3O6)(2) have little bandgap redshift due to their weak distortion and stereochemical activity. The intensity of the lead lone pair stereochemical activity plays an important role in determining the reduction of the band-gap.
机译：金属孤对在确定SHG增强和带隙红移中起重要作用。在这项工作中，研究了一类硼酸铅Pb2B5O9Cl，BaPb [B5O9（OH）]中心点H2O和Ba2Pb（B3O6）（2）的电子结构和光学性质，以揭示铅原子对金属硼化物的影响。带隙和SHG响应。发现BaPb [B5O9（OH）]中心点H2O和Ba2Pb（B3O6）（2）由于其弱的畸变和立体化学活性而几乎没有带隙红移。铅孤对立体化学活性的强度在确定带隙的减小中起重要作用。

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