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First-principles Materials Applications and Design to Nonlinear Optical Crystals

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With the development of laser technology and related scientific fields an understanding of the structure-property relationship in nonlinear optical (NLO) crystals has become more and more important. In this talk, first-principles studies based on density functional theory are reviewed which aim to elucidate the microscopic origin of the linear and nonlinear optical properties of these crystals. These ab initio approaches have the ability to accurately predict the optical properties of NLO crystals and together with developed analysis tools are vital for investigating the intrinsic mechanisms. This microscopic understanding has further guided the molecular engineering design of NLO crystals with novel structures and properties. It is anticipated that first-principles materials approaches will greatly improve the search for new NLO crystals with good performance.

This talk is part of the Theory of Condensed Matter series.

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