非线性光学
材料科学
非线性系统
非线性光学
光电子学
工程物理
纳米技术
物理
工程类
量子力学
作者
Zheshuai Lin,Xingxing Jiang,Lei Kang,Pifu Gong,Siyang Luo,Ming‐Hsien Lee
标识
DOI:10.1088/0022-3727/47/25/253001
摘要
With the development of laser technology and related scientific fields, understanding of the structure–property relationships in nonlinear optical (NLO) crystals is becoming more and more important. In this article, first-principles studies based on density functional theory, and their applications to elucidate the microscopic origins of the linear and NLO properties in NLO crystals, are reviewed. The ab initio approaches have the ability to accurately predict the optical properties in NLO crystals, and the developed analysis tools are vital to investigating their intrinsic mechanism. This microscopic understanding has further guided molecular engineering design for NLO crystals with novel structures and properties. It is anticipated that first-principle material approaches will greatly improve the search efficiency and greatly help experiments to save resources in the exploration of new NLO crystals with good performance.
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