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• W3100741576 abstract "Abstract We evaluated the individual atom contributions to the second harmonic generation (SHG) coefficients of LiCs 2 PO 4 (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 CsO 6 and LiO 4 , not by the nonmetal‐cation‐centered groups PO 4 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." @default.
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• W3100741576 date "2018-03-08" @default.
• W3100741576 modified "2023-10-14" @default.
• W3100741576 title "The Large Second-Harmonic Generation of LiCs₂ PO₄ is caused by the Metal-Cation-Centered Groups" @default.
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• W3100741576 doi "https://doi.org/10.1002/anie.201711465" @default.
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• W3100741576 hasPublicationYear "2018" @default.
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