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完整後設資料紀錄
DC 欄位 | 值 | 語言 |
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dc.contributor.advisor | 李佳翰(Jia-Han Li) | |
dc.contributor.author | In-Bai Lin | en |
dc.contributor.author | 林尹白 | zh_TW |
dc.date.accessioned | 2021-06-08T01:07:25Z | - |
dc.date.copyright | 2014-09-09 | |
dc.date.issued | 2014 | |
dc.date.submitted | 2014-08-18 | |
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dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/18481 | - |
dc.description.abstract | 我們使用密度泛涵理論與線性響應定理模擬塊材金與金(111)薄層之光學介電常數。利用GLLBSC 函數修正LDA與PBE函數低估電子從低能階躍遷至高能接之能量。在金屬塊材之介電常數,GLLBSC函數可以有效的與實驗量測之光學介電常數吻合。並利用密度泛涵理論與線性響應定理模擬特定厚度金(111)薄層之光學介電常數。我們利用二維時域有限差分法,根據特定厚度金(111)薄層之光學介電常數進行金薄層與金光柵之穿透、反射及損耗頻譜,並與常用之實驗光學介電係數之結果比較。在光柵結構之共振波長下,我們發現不同的交換相關能所預測之電場差異不大,但是在能流方面有明顯的差異性。此差異影響金屬薄層結構之穿透、反射及損耗頻譜特性。 | zh_TW |
dc.description.abstract | The permittivities of noble metal are dependent on its thickness. The bulk gold permittivities calculated by GLLBSC functional have much closer values to the experimental data in comparison with the results of LDA and PBE functionals. The permittivities of Au(111) thin film calculated by LDA, PBE and GLLBSC functionals are compared and used for electromagnetic simulations for gold thin film and gold grating on the silicon dioxide substrate. For gold thin film, it is demonstrated that the maximum transmittance predicted by DFT-based optical permittivity is larger than the results obtained using the Johnson and Christy permittivities. For gold grating structure, the spectra are not only affected by the optical permittivities calculated by different exchange correlation functional, but are also related to the topological singularity of power flows. | en |
dc.description.provenance | Made available in DSpace on 2021-06-08T01:07:25Z (GMT). No. of bitstreams: 1 ntu-103-R01525034-1.pdf: 2816368 bytes, checksum: 23b5399893bb25beca955741041ac334 (MD5) Previous issue date: 2014 | en |
dc.description.tableofcontents | 口試委員會審定書 #
致謝 2 中文摘要 i ABSTRACT ii CONTRIBUTION iii CONTENTS iv LIST OF FIGURES vi NOTATION x Chapter 1 Introduction 1 1.1 Literature review 1 1.2 Motivation 2 1.3 Framework 3 Chapter 2 Density functional theory 4 2.1 Hohenberg-Kohn theorem 4 2.2 Kohn-Sham equation 5 2.3 Exchange-correlation functional 6 2.3.1 The local density approximation (LDA) 7 2.3.2 The generalized gradient approximation (GGA) 7 2.3.3 The GLLB-SC functional 8 2.4 Linear density response function in the projector augmented wave method 11 2.4.1 Basic of the projector augmented wave formalism 11 2.4.2 Linear density response function 12 Chapter 3 Methodology and Simulation Setup 16 3.1 Ground state setup 16 3.2 Excited state setup 18 Chapter 4 Bulk gold and gold thin film 20 4.1 Bulk gold 20 4.2 Gold Thin film: 14 Atomic Layers of Au(111) 24 Chapter 5 Application 27 5.1 Gold thin film 28 5.2 Gold grating 30 Chapter 6 Conclusion and Future Works 34 6.1 Conclusion 34 6.2 Future works 35 Appendix A Adiabatic local density approximation and random phase approximation 37 Appendix B The optical permittivity gold thin film and the relation of bandstructure between bulk and gold thin film 40 Appendix C Absorption coefficient 45 Appendix D Combing time density functional theory and classical electrodynamics simulations 48 REFERENCE 50 VITA 53 | |
dc.language.iso | en | |
dc.title | 第一原理與電磁模擬計算金(111)薄層之光學特性 | zh_TW |
dc.title | First Principle and Electromagnetic Theory to Study the Optical Property of Au(111) Thin Film | en |
dc.type | Thesis | |
dc.date.schoolyear | 102-2 | |
dc.description.degree | 碩士 | |
dc.contributor.oralexamcommittee | 許文翰(Wen-Hann Sheu),林祥泰(Shiang-Tai Lin),蔡政達(Jeng-Da Chai),郭錦龍(Chin-Lung Kuo) | |
dc.subject.keyword | 密度泛涵理論,線性響應定理,光學介電係數,時域有限差分法,金薄層,金光柵, | zh_TW |
dc.subject.keyword | density functional theory,linear response time-dependent density functional theory,optical permittivity,finite-difference time-domain,gold thin film,gold grating, | en |
dc.relation.page | 53 | |
dc.rights.note | 未授權 | |
dc.date.accepted | 2014-08-19 | |
dc.contributor.author-college | 工學院 | zh_TW |
dc.contributor.author-dept | 工程科學及海洋工程學研究所 | zh_TW |
顯示於系所單位: | 工程科學及海洋工程學系 |
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