Efficient organic non linear optical material Urea L-malic acid (ULMA) single crystals had been grown by slow evaporation from aqueous solution. In the present investigation, the grown crystal was subjected to powder XRD to estimate the crystal structure and space group. FT-IR, UV-Vis-NIR, thermal and microhardness studies were carried out for the grown pure and doped crystals. The SHG efficiency of ULMA crystals were also studied using Nd:YAG Q-switched laser. We report for the first time the first order hyperpolarizability of ULMA determined with the aid of density functional theory calculations at B3LYP/6-31G(d,p) level.
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