Abstract
Second order nonlinear optical (NLO) tensor coefficients of Li XO 3 ( X=I, Nb, Ta) type crystals have been evaluated on the basis of the dielectric theory of complex crystals and the modified bond charge model. The current method is capable of calculating single bond contributions to the total second order NLO susceptibility. The tensor values thus calculated agree well with experimental data. By introducing the subformula equation and the concept of the effective charge of one valence electron, we are able to successfully treat such complex crystals as Li XO 3 type compounds. In addition, the bond charge expression is modified to a more reasonable form for complex crystals.
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