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    題名: Ab initio studies on the mechanism for linear and nonlinear optical effects in YAl3(BO3)4
    作者: He, Ran;Lin, Z. S.;Lee, M. H.;Chen, C. T.
    貢獻者: 淡江大學物理學系
    日期: 2011
    上傳時間: 2013-02-20 17:25:30 (UTC+8)
    出版者: College Park: American Institute of Physics
    摘要: First-principles studies of the linear and nonlinear optical properties for YAl3(BO3)4 (YAB) are presented. Based upon the electronic band structure, the optical refractive indices, birefringence, and second harmonic generation (SHG) coefficients of YAB are calculated, which are in good agreement with experimental values. In addition, the SHG-weighted electron density analysis and the real-space atom-cutting method are adopted to elucidate the origin of the linear and nonlinear optical effects in YAB. The results show that the anionic (BO3) groups have dominant contributions to the birefringence. The contribution of the Al cations to the optical effects is negligibly small. However, the Y cations bond to the neighbor O anions and form the deformed (YO6) octahedra, which results in the large SHG effects in YAB.
    關聯: Journal of Applied Physics 109(10), 103510(5pages)
    DOI: 10.1063/1.3587571
    顯示於類別:[物理學系暨研究所] 期刊論文


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