The Large Second-Harmonic Generation of LiCs2 PO4 is caused by the Metal-Cation-Centered Groups

Angewandte Chemie
Xiyue ChengShuiquan Deng

Abstract

We evaluated the individual atom contributions to the second harmonic generation (SHG) coefficients of LiCs2 PO4 (LCPO) by introducing the partial response functionals on the basis of first principles calculations. The SHG response of LCPO is dominated by the metal-cation-centered groups CsO6 and LiO4 , not by the nonmetal-cation-centered groups PO4 expected from the existing models and theories. The SHG coefficients of LCPO are determined mainly by the occupied orbitals O 2p and Cs 5p as well as by the unoccupied orbitals Cs 5d and Li 2p. For the SHG response of a material, the polarizable atomic orbitals of the occupied and the unoccupied states are both important.

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Citations

Jun 12, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Fang Kong, Jiang-Gao Mao
Jan 25, 2020·ACS Applied Materials & Interfaces·Xiyue ChengShuiquan Deng
Aug 25, 2021·The Journal of Physical Chemistry Letters·Yang ZhouJunhua Luo
Mar 24, 2020·Journal of the American Chemical Society·Qingran DingJunhua Luo
Aug 25, 2020·ACS Applied Materials & Interfaces·Zheyao XiongXifa Long
Nov 18, 2021·The Journal of Physical Chemistry Letters·Xiyue ChengShuiquan Deng
Nov 25, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Rui ZhangYineng Huang

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