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    Please use this identifier to cite or link to this item: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/100066

    Title: First-principles materials applications and design of nonlinear optical crystals
    Authors: Lin, Zheshuai;Jiang, Xingxing;Kang, Lei;Gong, Pifu;Luo, Siyang;Lee, Ming-Hsien
    Contributors: 淡江大學物理學系
    Keywords: Condensed matter;electrical;magnetic;optical;Optics;quantum optics;lasers
    Date: 2014-06-25
    Issue Date: 2015-01-28 11:04:49 (UTC+8)
    Publisher: Bristol: Institute of Physics Publishing Ltd.
    Abstract: 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.
    Relation: Journal of Physics D: Applied Physics 47(25), 253001(19pages)
    DOI: 10.1088/0022-3727/47/25/253001
    Appears in Collections:[物理學系暨研究所] 期刊論文

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