The Large Second-Harmonic Generation of LiCs2PO4 is caused by the Metal-Cation-Centered Groups
The Large Second-Harmonic Generation of LiCs2PO4 is caused by the Metal-Cation-Centered Groups
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LiCs2PO4 的大量二次谐波是由金属阳离子中心基团引起的
DOI：
10.1002/anie.201711465
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发表时间：
2018-04-03
影响因子：
16.6
通讯作者：
Deng, Shuiquan
中科院分区：
文献类型：
--
作者：
Cheng, Xiyue;Whangbo, Myung-Hwan;Deng, Shuiquan
在第一性原理计算的基础上，引入部分响应泛函，评价了单个原子对LiCs2PO4 （LCPO）二次谐波产生（SHG）系数的贡献。LCPO的SHG响应主要由金属阳离子中心基团CsO6和LiO4主导，而不是由现有模型和理论所期望的非金属阳离子中心基团PO4主导。LCPO的SHG系数主要由已占轨道O2p和Cs5p以及未占轨道Cs5d和Li2p决定。对于材料的SHG响应，占据态和未占据态的极化原子轨道都很重要。
We evaluated the individual atom contributions to the second harmonic generation (SHG) coefficients of LiCs2PO4 (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 O2p and Cs5p as well as by the unoccupied orbitals Cs5d and Li2p. For the SHG response of a material, the polarizable atomic orbitals of the occupied and the unoccupied states are both important.