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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/110873

    Title: 硼酸鹽非線性光學晶體之能隙的陽離子效應
    Other Titles: Cation effect on the band gaps of borate nonlinear optical crystals
    Authors: 王平皓;Wang, Pin-Hao
    Contributors: 淡江大學物理學系碩士班
    李明憲;Lee, Ming-Hsien
    Keywords: 硼酸鹽晶體;能隙;陽離子效應;框架有效體積;Cation effect;band gap;borate;effective volume
    Date: 2016
    Issue Date: 2017-08-24 23:38:09 (UTC+8)
    Abstract: 本論文使用CASTEP(Cambridge Serial Total Energy Package)工具進行計算,並針對硼酸鹽晶體中的LBO、CBO、CLBO晶體進行無陽離子的虛擬晶體計算結果做討論,並對其DOS(Density of state)以及orbital density做詳細的觀察與比較,我們發現電子的局域化程度不同而引導出框架有效體積的概念 。
    In this paper, we use CASTEP(Cambridge Serial Total Energy Package)to calculate cation removed borate nonlinear optical crystals (no-L_LBO、no-C_CBO、no-CL_CLBO). DOS (Density of state) and the orbital density are observed in detail, we found difference in the degrees of electron localization, and therefore propose an method effective volume in crystal. By comparing effective volume in crystal, within certain range of orbital density coress-bonding effective is inverse for band gap, it can be used to explain band gap trend of LBO、CBO、CLBO.
    We apply effctive volume method to other borate crystals (MBO、MBBF、MBOF), we can also find orbital density range which the effective volume is inverse proportional to band gap, this further strencth the feasibility and convincing power of the idea of using effctive volume of framwork to predict band gap trend.
    Appears in Collections:[Graduate Institute & Department of Physics] Thesis

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