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Updated: Jan 22, 2026

Harmonic Nanoparticles for Regenerative Research
Published on: May 1, 2014
Dependence of the Second-Harmonic Generation Response on the Cell Volume to Band-Gap Ratio
Xiyue Cheng1, Myung-Hwan Whangbo1,2,3, Maochun Hong1
1State Key Laboratory of Structural Chemistry , Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences , Fuzhou , Fujian 350002 , P. R. China.
Abstract:
The second-harmonic generation (SHG) coefficients of 12 nonlinear optical chalcopyrites, ABC2 (A = Zn, Cd; B = Si, Ge, Sn; C = P, As) were calculated by first-principles methods to find that given the primitive cell volume V and the band gap Eg of ABC2, the SHG coefficients dav of ABC2 increase almost linearly with increasing value of V/Eg. This suggests that a noncentrosymmetric crystal has a large SHG response when it consists of large atoms, leading to a small band gap.
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