Abstract
Chemical bond parameters and the linear and nonlinear optical (NLO) properties of all constituent chemical bonds in Li1−xHxIOx[x(the amount of hydrogen)=0.0, 0.28, and 0.34] (LHIO) type complex crystals have been investigated from the chemical bond viewpoint. At the same time, the relationship between the crystal structure and its optical properties has been obtained, based on the calculated results of LiIO3, Li0.72H0.28IO3, and Li0.66H0.34IO3. The nonlinear optical properties of LHIO single crystals are found to be particularly sensitive to the H+impurity concentration.
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