Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 37(19), p. 25270-25276, 2017
DOI: 10.1039/c7cp04154c
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The activity of lone pair contributing to SHG response in bismuth borates: a combination investigation from experiment and DFT calculation
Journal article published in 2017 by
Cong Hu,
Miriding Mutailipu 
,
Ying Wang,
Fengjiao Guo,
Zhihua Yang ,
Shilie Pan
,
Ying Wang,
Fengjiao Guo,
Zhihua Yang ,
Shilie Pan
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Abstract
A theoretical estimation for the intensity of the Bi-6s stereochemically active lone pair (SCALP) is built, quantified by theRSCAfactor, which indicates that a largerRSCAfactor is beneficial for a larger SHG response.