A systematic and quantitative research on the structure-property correlation has been carried out in KH2PO4(KDP), NH4H2PO4(ADP) and HIO3, based on the dielectric theory of complex crystals and the Levine bond charge model. We, for the first time, successfully solve the problems in the calculation of the nonlinearities of the complex inorganic nonlinear optical (NLO) crystals, which have O-H bonds in their crystal structures. We do this by introducing the bond-valence equation we have set up, calculating the nonlinear optical tensor coefficients dijkof these three compounds, quantitatively determining the contributions of each type of bond to the total second-order NLO tensor coefficient (dijk) of the crystal, and presenting the bond parameters and the linear properties of each kind of bond. For the first time, the NLO coefficient d36for ADP was calculated. All calculated results are in good agreement with experimental data. We found that O-H bonds also play an important role in these crystals, except for in the important anionic groups (PO4groups and IO3groups). All the results thus calculated show that our method is useful in evaluating the NLO coefficients of the inorganic NLO crystals containing O-H bonds in their structures, and should be a useful tool toward the future research into new nonlinear optical materials of this kind.
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