期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 57, 期 15, 页码 3933-3937出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201711465
关键词
nonlinear optics; LiCs2PO4; partial response functional; second harmonic generation
资金
- National Natural Science Foundation of China [21703251]
- Strategic Priority Research Program of the Chinese Academy of Sciences [XDB20000000]
- National Key Research and Development Program of China [2016YFB0701001]
- 973 Program of China [2014CB932101]
- 100 talents program of CAS
- Fujian Province
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.
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