淡江大學機構典藏:Item 987654321/32554
English  |  正體中文  |  简体中文  |  Items with full text/Total items : 57615/91160 (63%)
Visitors : 13541180      Online Users : 255
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library & TKU Library IR team.
Scope Tips:
  • please add "double quotation mark" for query phrases to get precise results
  • please goto advance search for comprehansive author search
  • Adv. Search
    HomeLoginUploadHelpAboutAdminister Goto mobile version
    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/32554


    Title: LDA+U方法用於過渡金屬氧化物的非線性光學性質計算
    Other Titles: The LDA+U method for studying non-linear optical properties of transition metal Oxides
    Authors: 徐瑞鴻;Hsu, Jui-hung
    Contributors: 淡江大學物理學系碩士班
    李明憲;Lee, Ming-hsien
    Keywords: 過渡金屬氧化物;第一原理計算;局域化;能帶解析;Transition Metal Oxides;LDA+U;First-principles calculations;Local-orbitals;Band-resolved;SHG-density;Second order susceptibility
    Date: 2007
    Issue Date: 2010-01-11 02:20:52 (UTC+8)
    Abstract: 方法發展: 我們研究群所使用基於密度泛函理論的計算軟體CASTEP 來研究材料物性在許多系統的計算上相當的成功,但是對於過渡金屬氧化物這有些局域化d電子態的材料其倍頻係數計算有不精確的情形,所以引入了LDA+U方法來修正,我們研究群使用的old CASTEP程式已存在了LDA+U方法 , 並且也給出合理的結果,我們想要更進一步的讓New CASTEP程式也有LDA+U方法.

    應用計算:我們將LDA+U方法用在過渡金屬氧化物晶體KNbO3 ,發現對倍頻係數的正確性有提升,我們對此情形做仔細的探討.另外我們對各種不同的新奇結構所引發的非線性光學效應很感興趣,所以論文中我選定了BN錐狀結構(cone)且建構了不同角度的結構來計算並且使用能帶解析以SHG-density分析方法來分析.
    Methodology :
    The DFT bases code CASTEP was used in our group for many successful studies of materials properties of various system. However for transition metal Oxides there localized d-electron cause the calculate SHG coefficient to be not accurate . We used LDA+U to correct the problem which was demonstrated using old CASTEP code. Now we would like to implement LDA+U into New CASTEP.


    Applications :
    We are using the LDA+U method on KNbO3 crystal of transition metal Oxides ,and we find the exactness of SHG coefficient improves , We do the detailed discussion.
    Another , we are interested in non-liner optical effect of many different novel structure , so I choose BN cone and building structures with different disclination angle to caculate and analyse with band-resolved of and SHG-density plots.
    Appears in Collections:[Graduate Institute & Department of Physics] Thesis

    Files in This Item:

    File SizeFormat
    0KbUnknown457View/Open

    All items in 機構典藏 are protected by copyright, with all rights reserved.


    DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library & TKU Library IR teams. Copyright ©   - Feedback