Lone pair effects on ternary infrared nonlinear optical materials

2019 ◽  
Vol 21 (9) ◽  
pp. 5142-5147 ◽  
Author(s):  
Ruonan Yin ◽  
Cong Hu ◽  
Bing-Hua Lei ◽  
Shilie Pan ◽  
Zhihua Yang

By incorporating structural factors to compensate for the effects of crystal structure alignment, a quantitative method to estimate the lone pair activity is proposed which indicates that a larger R factor is beneficial to achieve a larger SHG response.

2017 ◽  
Vol 26 (01) ◽  
pp. 1750003 ◽  
Author(s):  
Meng-Xiao Niu ◽  
Chao-Zhi Zhang

In this paper, 7,8-dihydroxyaminoacenaphthalene was synthesized by a convenient method. Its crystal structure was determined by X-ray diffraction. The crystal structure shows that the molecules aggregated to monoclinic crystal with space group [Formula: see text]. The semi-empirical method ZINDO was employed to study the static first hyperpolarizabilities of this compound. The static first hyperpolarizability value is [Formula: see text][Formula: see text]esu, which is 6.00 times as much as that of KH2PO4 (KDP) molecule. The results indicate that the title molecule would be potential nonlinear optical materials.


2019 ◽  
Vol 7 (16) ◽  
pp. 4638-4643 ◽  
Author(s):  
Hua Lin ◽  
Yan-Yan Li ◽  
Meng-Yue Li ◽  
Zuju Ma ◽  
Li-Ming Wu ◽  
...  

New insight for design of NLO materials: a quaternary acentric semiconductor, La2CuSbS5, obtained by a stereochemically active lone pair induction (SALPI) strategy, with inspiration from the known centric La2CuInS5.


2000 ◽  
Author(s):  
P. M. Tentzepis ◽  
P. Chen ◽  
I. V. Tomov ◽  
A. S. Dvornikov ◽  
D. A. Oulianov

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