Beijing Center for Crystal R&D, Key Lab of Functional Crystals and Laser Technology of Chinese Academy of Sciences, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China
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DOI:
10.7502/j.issn.1674-3962.2015.04.01
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Abstract:
Ultraviolet (UV) nonlinear optical (NLO) crystals play crucial role in the applications of the all-solid-state lasers. Exploration on the UV NLO crystals with superior performance is a research hotspot in optoelectronic functional materials, so the key point is how to efficiently find the suitable candidates with optimized structural features. In this work, we review the research history of the structure-property relation in UV NLOcrystals, especially focusing on the important roles of anionic group theory and first-principles theory in this topic. These two materials simulatedmethods can not only accurately predict the key optical properties in UV NLO crystals, but also quantitatively andintuitively elucidate the intrinsic relation between property and structure. The strong synergies among materials simulations, target structure searching, compound synthesis, powder NLO test and single crystal growthresult in the construction of a molecular design system for the UV NLO crystals. The development of this system maysignificantly improve the research efficiency and greatly prompt the innovation capability on the NLO crystals in China.