LDA+U方法用於過渡金屬氧化物的非線性光學性質計算

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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

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