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    題名: Band-resolved analysis of nonlinear optical properties of crystalline and molecular materials
    作者: Lee, Ming-Hsien;Yang, Chou-Hsun;Jan, Jeng-Huei
    貢獻者: 淡江大學物理學系
    關鍵詞: anion;benzene derivative;gallium;selenium;silicon;silver;chemical structure;complex formation;crystal;density functional theory;mathematical analysis;molecule;substitution reaction
    日期: 2004-12
    上傳時間: 2013-07-09 15:17:13 (UTC+8)
    出版者: College Park: American Physical Society
    摘要: Through three case studies, plane wave pseudopotential density functional theory calculations are performed to investigate the mechanism of second harmonic generation (SHG) of the nonlinear optical materials. We want to know how SHG coefficients are affected by: (1) anion substitution in AgGa(SxSe1-x)2 ; (2) the isomeric effect in push-pull benzenes; and (3) the length of π -conjugate chain in push-pull polyenes. A sum-over-states type formalism is used for the evaluation of static SHG coefficients. Orbital contribution to the β or χ(2) can be decomposed on a (energy) level-by-level basis by partially summing only two out of all three band indices. Through such process that we proposed, the dominant orbitals that give major contribution to a SHG process can then be identified and analyzed. These so-called “band-resolved” plots of SHG coefficient are sensitive to the variation of structure and configuration of the materials, and can thus be used to study the detailed mechanism of SHG processes in crystals and molecules.
    關聯: Physical Review B (Condensed Matter and Materials Physics) 70(23), 235110(11pages)
    DOI: 10.1103/PhysRevB.70.235110
    顯示於類別:[物理學系暨研究所] 期刊論文

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