請用此 Handle URI 來引用此文件:
http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/25618
完整後設資料紀錄
DC 欄位 | 值 | 語言 |
---|---|---|
dc.contributor.advisor | 林敏聰(Minn-Tsong Lin) | |
dc.contributor.author | Chuang-Han Hsu | en |
dc.contributor.author | 徐創涵 | zh_TW |
dc.date.accessioned | 2021-06-08T06:21:29Z | - |
dc.date.copyright | 2011-08-04 | |
dc.date.issued | 2011 | |
dc.date.submitted | 2011-08-03 | |
dc.identifier.citation | [1] Heiko Wende, Nature Materials news & views, 8, 165 (2009)
[2] H. Wende, M. Bernien, J. Luo, C. Sorg, N. Ponpandian, J. Kurde, J. Miguel, M. Piantek, X. Xu, Ph. Eckhold, W. Kuch, K. Baberschke, P. M. Panchmatia, B. Sanyal, P. M. Oppeneer, and O. Eriksson, Nature Materials 6, 516 (2007) [3] S. Javaid, M. Bowen, S. Boukari, L. Joly, J.-B. Beaufrand, Xi Chen, Y. J. Dappe, F. Scheurer, J.-P. Kappler, J. Arabski, W. Wulfhekel, M. Alouani, and E. Beaurepaire, Phys. Rev. Lett. 105, 077201 (2010) [4] C. Iacovita, M. V. Rastei, B. W. Heinrich, T. Brumme, J. Kortus, L. Limot, and J. P. Bucher, Phys. Rev. Lett. 101, 116602 (2008) [5] Noriyuki Tsukahara, Ken-ichi Noto, Michiaki Ohara, Susumu Shiraki, Noriaki Takagi, Yasutaka Takata, Jun Miyawaki, Munetaka Taguchi, Ashish Chainani, Shik Shin, and Maki Kawai, Phys. Rev. Lett. 102, 167203 (2009) [6] Jens Brede, Nicolae Atodiresei, Stefan Kuck, Predrag Lazi’c, Vasile Caciuc, Yoshitada Morikawa, Germar Hoffmann, Stefan Bl‥uge, and Roland Wiesendanger, Phys. Rev. Lett. 105, 047204 (2010) [7] Nicolae Atodiresei, Jens Brede, Predrag Lazi’c, Vasile Caciuc, Germar Hoffmann, Roland Wiesendanger, and Stefan Blgel, Phys. Rev. Lett. 105, 066601 (2010) [8] P. Wahl, L. Diekhner, G. Wittich, L. Vitali, M. A. Schneider, and K. Kern, Phys. Rev. Lett. 95, 166601 (2005) [9] Aidi Zhao, Qunxiang Li, Lan Chen, Hongjun Xiang, Weihua Wang, Shuan Pan, Bing Wang, Xudong Xiao, Jinlong Yang, J. G. Hou, and Qingshi Zhu, Science 309, 1542 (2005) [10] Violeta Iancu, Aparna Deshpande, and Saw-Wai Hla, Phys. Rev. Lett. 97, 266603 (2006) 71 Bibliography 72 [11] Daniel Wegner, Ryan Yamachika, Xiaowei Zhang, Yayu Wang, Tunna Baruah, Mark R. Pederson, Bart M. Bartlett, Jeffrey R. Long, and Michael F. Crommie, Phys. Rev. Lett. 103, 087205 (2009) [12] L. Gao, W. Ji, Y. B. Hu, Z. H. Cheng, Z. T. Deng, Q. Liu, N. Jiang, X. Lin, W. Guo, S. X. Du, W. A. Hofer, X. C. Xie, and H.-J. Gao, Phys. Rev. Lett. 99 106402 (2007) [13] U. G. E. Perera, H. J. Kulik, V. Iancu, L. G. G. V. Dias da Silva, S. E. Ulloa, N. Marzari, and S.-W. Hla, Phys. Rev. Lett. 105 106601 (2010) [14] Noriyuki Tsukahara, Susumu Shiraki, Saika Itou, Naoka Ohta, Noriaki Takagi, and Maki Kawai, Phys. Rev. Lett. 106 187201 (2011) [15] Neil W. Ashcroft, N. David Mermin, Solid State Physics, New Youk, 1976 [16] F. Ortmann and F. Bechstedt W. G. Schmidt, Phys. Rev. B 73, 205101 (2006) [17] N. Atodiresei, V. Caciuc, P. Lazi’(c), Stefan Bl‥uge, Phys. Rev. Lett. 102, 136809 (2009) [18] Stefan. Grimme, J. Comput. Chem. 25, 1463 (2004) [19] Stefan. Grimme, J. Comput. Chem. 27, 1787 (2006) [20] M. Dion, H. Rydberg, E. Schr‥oder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004) [21] Supryio Datta, Electronic Transport in Mesoscopic Systems, Cambridge, 1995 [22] Feng Duan, Jin Guojun, Introduction to Condensed Matter Physics Volume 1, World Scientific, 2005 [23] G. Binnig, H. Rohrer, Ch. Gerber, and E. Weibel, Phys. Rev. Lett. 49, 57 (2004) [24] J. Bardeen, Phys. Rev. Lett. 6, 57 (1961) [25] Daniel Wortmann, Ab Initio Description of Electronic Transport, Computational Nanoscience: Do It Yourself!, 2006 [26] S. Heinze, S. Bl‥ugel, R. Pascal, M. Bode, and R. Wiesendanger, Phys. Rev. B 58, 16432 (1998) [27] Franz Schwabl, Quantum mechanics , Berlin ; New York : Springer-Verlag, c1992 Bibliography 73 [28] R. Z. Huang, V. S. Stepanyuk, A. L. Klavsyuk, W. Hergert, P. Bruno, and J. Kirschner, Phys. Rev. B 73, 153404 (2006) [29] J. Tersoff, and D. R. Hamann, Phys. Rev. Lett. 50, 1998 (1983) [30] C. Julian Chen, Phys. Rev. B 15, 8841 (1990) [31] S. Heinze, M. Bode1, A. Kubetzka, O. Pietzsch, X. Nie, S. Blgel and R. Wiesendanger, Science 288, 1805 (2000) [32] D. Wortmann, S. Heinze, Ph. Kurz, G. Bihlmayer, and S. Blgel, Phys. Rev. Lett. 86, 4132 (2001) [33] Stefan Heinze, First-Principles Theory of Scanning Tunneling Microscopy Ap- plied to Transition-Metal Surfaces, PHD Thesis, University of Hamburg, 2000. [34] M. Julli’ere, Phys. Lett. A 54, 225 (1975) [35] P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964) [36] Richard M. Martin, Electronic Structure, CAMBRIDGE, 2004 [37] W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965) [38] M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, J. D. Joannopoulos, Rev. Mod. Phys 64, 1045 (1992) [39] D.R.Hamann, M.Schluter, and C.Chiang, Phys. Rev. Lett 48, 1494 (1979) [40] D. Vanderbilt, Phys. Rev. B 41, 7892 (1990) [41] Supryio Datta, Quantum Transport, Cambridge, 2005 [42] J. Taylor, H. Guo and J. Wang, Phys. Rev. B 63 245407 (2001) [43] M. Brandbyge, J.-L. Mozos, P. Ordejon, J. Taylor, and K. Stokbro, Phys. Rev. B 65 165401 (2002) [44] L. Gao, W. Ji, Y. B. Hu, Z. H. Cheng, Z. T. Deng, Q. Liu, N. Jiang, X. Lin, W. Guo, S. X. Du, W. A. Hofer, X. C. Xie, and H.-J. Gao, Phys. Rev. Lett. 99, 106402 (2007) [45] Xi Chen and M. Alouani, Phys. Rev. B 82, 094443 (2010) [46] Yongfeng Wang, Xin Ge, Carlos Manzano, J‥org Kr‥oger, Richard Berndt, Werner A. Hofer, Hao Tang, Jorge Cerda, J. Am. Chem. Soc. 131, 10400 (2009). Bibliography 74 [47] Paolo Giannozzi, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Guido L Chiarott9, Matteo Cococcioni, Ismaila Dabo, Andrea Dal Corso, Stefano de Gironcoli, Stefano Fabris, Guido Fratesi, Ralph Gebauer, Uwe Gerstmann, Christos Gougoussis, Anton Kokalj, Michele Lazzeri, Layla Martin-Samos, Nicola Marzari, Francesco Mauri, Riccardo Mazzarello, Stefano Paolini, Alfredo Pasquarello, Lorenzo Paulatto, Carlo Sbraccia, Sandro Scandolo, Gabriele Sclauzero, Ari P Seitsonen, Alexander Smogunov, Paolo Umari and Renata M Wentzcovitch, J. Phy.: Condens. Matter 21, 395502 (2009). [48] http://www.quantum-espresso.org/ [49] Priya Sony, Peter Puschnig, Dmitrii Nabok, and Claudia Ambrosch-Draxl, Phys. Rev. Lett. 99, 176401 (2007) [50] N. Atodiresei, V. Caciuc, P. Lazi’c, and S. Bl‥ugel, Phys. Rev. Lett. 102, 136809 (2009) [51] Katrin Tonigold and Axel Grob, J. Chem. Phys. 132, 224701 (2010) [52] A. Mugarza, N. Lorente1, P. Ordej’on, C. Krull, S. Stepanow, M.-L. Bocquet, J. Fraxedas, G. Ceballos, and P. Gambardella Phys. Rev. Lett. 105, 115702 (2010) [53] J. B. Goodenough, Magnetism and the Chemical Bond, John Wiley and Sons, New York, 1963 [54] L. Diekh‥oner, M. A. Schneider, A. N. Baranov, V. S. Stepanyuk, P. Bruno, and K. Kern, Phys. Rev. Lett. 90, 236801 (2003) [55] Ari P. Seitsonen, Magali Lingenfelder, Hannes Spillmann, Alexandre Dmitriev, Sebastian Stepanow, Nian Lin, Klaus Kern, and Johannes V. Barth, J. Am. Chem. Soc 128, 5634 (2006) [56] Z. H. Cheng, L. Gao, Z. T. Deng, N. Jiang, Q. Liu, D. X. Shi, S. X. Du, H. M. Guo, and H.-J. Gao, J. Phys. Chem. C 111, 9240 (2007) [57] Qinmin Guo, Zhihui Qin. Kan Zang, Cunding Liu, Yinghui Yu, and Gengyu Cao, Langmuir 26(14), 11804 (2010) [58] Arrigo Calzolari, Wei Jin, Janice E. Reutt-Robey, and Marco Buongiorno Nardelli, J. Phys. Chem. C 114, 1041 (2010) [59] W. Shockley. Phys. Rev. 56: 317 (1939) Bibliography 75 [60] M. F. Crommie, C. P. Lutz and D. M. Eigler, Nature 363 524 (1993) [61] N.D. Lang and W. Kohn, Phys. Rev. B 1, 4555 (1970). [62] M. F. Crommie, C. P. Lutz and D. M. Eigler, Science 262 218 (1993) [63] E. J. Heller, M. F. Crommie, C. P. Lutz and D. M. Eigler, Nature 369 464 (1994) [64] Jascha Repp, Francesca Moresco, Gerhard Meyer, and Karl-Heinz Rieder, Phys. Rev. Lett. 85 2981 (2000) [65] V. S. Stepanyuk, A. N. Baranov, D. V. Tsivlin, W. Hergert, P. Bruno, N. Knorr, M. A. Schneider, and K. Kern, Phys. Rev. B 68 205410 (2003) [66] N. N. Negulyaev, V. S. Stepanyuk, L. Niebergall, P. Bruno, W. Hergert, J. Repp, K.-H. Rieder, and G. Meyer, Phys. Rev. Lett. 101 226601 (2008) [67] H.C. Manoharan, C. P. Lutz and D. M . Elgler, Nature(London) 403 512 (2000) [68] Gregory A. Fiete, Jesse S. Hersch, Eric J. Heller, H. C. Manoharan, C. P. Lutz, and D. M. Eigler, Phys. Rev. Lett. 86 2392 (2001) [69] V. S. Stepanyuk, L. Niebergall, W. Hergert, and P. Bruno, Phys. Rev. Lett. 94 187201 (2005) [70] L. Niebergall, G. Rodary, H. F. Ding, D. Sander, V. S. Stepanyuk, P. Bruno, and J. Kirschner, Phys. Rev. B 74 195436 (2006) [71] L. Niebergall, V. S. Stepanyuk, J. Berakdar, and P. Bruno, Phys. Rev. Lett. 96 127204 (2006) [72] Lifeng Yin, Di Xiao, Zheng Gai, Thomas Z.Ward, Noppi Widjaja, G. Malcolm Stocks, Zhao-hua Cheng, E. Ward Plummer, Zhenyu Zhang, and Jian Shen, Phys. Rev. Lett. 104 167202 (2010) [73] Roland Wiesendanger, Rev. Mod. Phys. 81 1495 (2009) [74] Pin-Jui Hsu, Chun-I. Lu, Szu-Wei Chen, Wang-Jung Hsueh, Yu-Hsun Chu, Chuang-Han Hsu, Christopher John Butler, and Minn-Tsong Lin, Appl. Phys. Lett. 96 142515 (2010) [75] O. Pietzsch, A. Kubetzka, M. Bode, and R.Wiesendanger, Phys. Rev. Lett. 92 057202 (2004) Bibliography 76 [76] Junhua Wang, Yisheng Shi, Juexian Cao, and Ruqian Wu, Appl. Phys. Lett. 94 122502 (2009) [77] Aidi Zhao, Qunxiang Li, Lan Chen, Hongjun Xiang, Weihua Wang, Shuan Pan, Bing Wang, Xudong Xiao, Jinlong Yang, J. G. Hou and Qingshi Zhu, Science 309 1542 (2005) [78] Zhenpeng Hu, Bin Li, Aidi Zhao, Jinlong Yang, and J. G. Hou, J. Phys. Chem. C 112 13650 (2008) [79] ThomasBrumme, Calculation of STM spectra : Co-Phthalocyanine on metallic surfaces, Diploma Thesis, Technische Universit‥at, 2008. [80] J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal, J. Phys.: Condens. Matter 14 2745 (2002) [81] Perdew and Zunger, Phys. Rev. B 23 5075 (1981) [82] M. Paulsson and M. Brandbyge, Phys. Rev. B 76 115117 (2007) [83] R. Z. Huang, V. S. Stepanyuk, A. L. Klavsyuk, W. Hergert, P. Bruno, and J. Kirschner, Phys. Rev. B 73 153404 (2006) [84] N. N’eel, J. Kr‥oger, L. Limot, K. Palotas, W. A. Hofer, and R. Berndt, Phys. Rev. Lett. 98 016801 (2007) [85] Lucia Vitali, Robin Ohmann, Sebastian Stepanow, Pietro Gambardella, Kun Tao, Renzhong Huang, Valeri S. Stepanyuk, Patrick Bruno, and Klaus Kern, Phys. Rev. Lett. 101 216802 (2008) [86] Kun Tao, V. S. Stepanyuk, P. Bruno, D. I. Bazhanov, V. V. Maslyuk, M. Brandbyge, and I. Mertig, Phys. Rev. B 78 014426 (2008) [87] Kun Tao, V. S. Stepanyuk, W. Hergert, I. Rungger, S. Sanvito, and P. Bruno, Phys. Rev. Lett. 103 057202 (2009) [88] C. Zener, Phys. Rev. 81 440 (1951) [89] C. Zerner and R. R. Heikes, Rev. Mod. Phys. 25 191 (1953) | |
dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/25618 | - |
dc.description.abstract | 藉由分子的高可撓性和複雜製成的高完成性,設計以分子為基底的裝置引起廣泛的關注。其中,有機材料和金屬結合的分子因具有特殊的磁性行為,因此此類分子有相當大的潛力來達成奈米尺度的自旋電子元件。但因為在設計過程中,分子經常須被放置在基底上,如果要完成功能性的自旋電子元件,分子和外界的交互作用須要被清楚的了解。因此在一開始,我們藉由掃描穿隧電子顯微鏡結合第一原理計算來研究錳酞花青分子在銅(111)和鈷在銅(111)上的吸附行為,在研穿過程中我們發現,凡得瓦力的加入,在銅(111)的計算上可以得到可跟實驗比較的結果。藉由改變分子和基底及分子跟分子之間的作用力,我們發現這些作用力會帶給分子相當大的影響。
此外,利用自旋極化掃描穿隧電子顯微鏡,錳酞花青分子在鈷/銅(111)的磁性行為可被探討。為更清楚探討此處的磁性行為,我們計算了以自旋極化掃描穿隧電子顯微鏡量測樣品的結構為模型的自旋傳輸特性,藉此希望能更合理的來解釋實驗結果。更進一歩,藉由改變磁性針和樣品的距離,上述的傳輸行為可以被調控,我們認為是存在於錳酞花青分子和鈷/銅(111)間的兩者主要作用力造成此影響,這兩個作用分為是s和p電子軌域的混成和齊納磁耦合作用力。 | zh_TW |
dc.description.abstract | Design of the molecule-based system has attracted interest due to its broad
flexibility for realizing highly complex processes. Especially, the organic-metallics molecules provide unique magnetic characteristics which give a possibility to realize nanoscale spintronic devices. However, molecules play a part in the environment of a device since they are frequently placed on substrates. Thus, in order to design a real functionality in spintronic devices, the fundamental study of the basic interactions of the molecules with the environment is an essential work. At first, we study the adsorption behaviors of ManganesePhthalocyanine (MnPc) molecules on Cu(111) and Co/Cu(111) surfaces by a combined investigation of STM measurements and ab initio calculations. In this part, the Van der Waals forces are involved to give a reliable atomic configuration compared to STM images of MnPc/Cu(111). From the results, the various molecule-substrate and molecule-molecule interactions reveal a significant influence on electronic and magnetic properties of MnPc molecules. In addition, SP-STS measurements are performed to investigate the magnetic coupling at the interface between the MnPc molecule and Co/Cu(111) surface. A spin transport model based on the NEGF-DFT framework, using STM-moleculesubstrate as a nanojunction, has provided a better understanding on SP-STS results. More importantly, this spin transport model indicates a controllable spin transport behavior of the nanojunction via various tip-sample separations, which is due to the subtle balance of the sp hybridization and the Zener exchange coupling between the tip and MnPc. | en |
dc.description.provenance | Made available in DSpace on 2021-06-08T06:21:29Z (GMT). No. of bitstreams: 1 ntu-100-R98222005-1.pdf: 26989780 bytes, checksum: 9652564f4da6e6728aac6bf8ee221b70 (MD5) Previous issue date: 2011 | en |
dc.description.tableofcontents | 1 Introduction 1
2 Basic Concepts 4 2.1 Van der Waals Interactions . . . . . . . . . . . . . . . . . . . . . . . . 4 2.2 Mesoscopic Quantum Transport . . . . . . . . . . . . . . . . . . . . . 5 2.2.1 The Characteristics of Mesoscopic Systems . . . . . . . . . . . 5 2.2.2 Landauer Formula . . . . . . . . . . . . . . . . . . . . . . . . 7 2.3 Theory of STM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11 2.3.1 Scanning Tunneling Microscopy . . . . . . . . . . . . . . . . . 11 2.3.2 Tunneling and Bardeen’s Method . . . . . . . . . . . . . . . . 12 2.3.3 Tersoff-Hamann’s Model . . . . . . . . . . . . . . . . . . . . . 16 2.3.4 Scanning Tunneling Spectroscopy . . . . . . . . . . . . . . . . 17 2.3.5 The Spin-Polarized Tunneling Current . . . . . . . . . . . . . 18 3 Density Functional theory 21 3.1 Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21 3.1.1 The Hohenberg-Kohn Theorems . . . . . . . . . . . . . . . . . 22 3.1.2 The Kohn-Sham ansatz . . . . . . . . . . . . . . . . . . . . . . 23 3.1.3 The Approximation of Exchange and Correlation . . . . . . . 24 3.1.4 Pseudopotentials . . . . . . . . . . . . . . . . . . . . . . . . . 25 3.2 Non-Equilibrium Green’s function method for electron transport . . . 27 3.2.1 Basic Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27 3.2.2 Broadening Energy . . . . . . . . . . . . . . . . . . . . . . . . 28 3.2.3 NEGF Method . . . . . . . . . . . . . . . . . . . . . . . . . . 29 3.2.4 Self-consistent Calculations . . . . . . . . . . . . . . . . . . . 33 4 Molecular Adsorption on Metallic Surfaces 35 4.1 Growth Mode of Single Molecules . . . . . . . . . . . . . . . . . . . . 35 4.1.1 Morphology of MnPc on Metallic Systems . . . . . . . . . . . 35 4.1.2 Structural Optimization . . . . . . . . . . . . . . . . . . . . . 37 4.1.3 Electronic Structure . . . . . . . . . . . . . . . . . . . . . . . 40 i Contents ii 4.2 From a Single Molecule to Self-assembled Molecules . . . . . . . . . . 43 4.2.1 STM Morphology of Self-assembled Molecules . . . . . . . . . 43 4.2.2 Calculation Results and STS Measurements . . . . . . . . . . 44 4.3 Magnetic Coupling on Surface . . . . . . . . . . . . . . . . . . . . . . 47 5 Spin Transport through a Single Molecule 51 5.1 SP-STS Measurement on MnPc/Co/Cu(111) . . . . . . . . . . . . . . 51 5.1.1 The Spin-Polarized STM (SP-STM) . . . . . . . . . . . . . . . 51 5.1.2 SP-Conductance Mapping on Single Molecule . . . . . . . . . 52 5.1.3 Magnetic Couplings and Spin Transport . . . . . . . . . . . . 54 5.2 Manipulation of Transport Properties . . . . . . . . . . . . . . . . . . 59 5.2.1 The Various Behaviours of Magnetoresistance . . . . . . . . . 59 5.2.2 Oribtal Hybridization and the Zener Indirect Exchange Coupling 63 6 Summary 69 Bibliography 71 | |
dc.language.iso | zh-TW | |
dc.title | 調控有機分子在金屬表面的電子結構及傳輸行為 | zh_TW |
dc.title | Controlling Electronic Structures and Transport Properties of Organic Molecules on Metallic Surfaces | en |
dc.type | Thesis | |
dc.date.schoolyear | 99-2 | |
dc.description.degree | 碩士 | |
dc.contributor.coadvisor | 關肇正(Chao-Cheng Kaun) | |
dc.contributor.oralexamcommittee | 魏金明(Ching-Ming Wei),郭哲來(Jer-Lai Kuo) | |
dc.subject.keyword | 第一原理計算,非平衡格林函數,錳酞,花青,自旋極化穿隧電子顯鏡,自旋傳輸, | zh_TW |
dc.subject.keyword | Ab initio calculation,ManganesePhthalocyanine,SP-STM,spin transport, | en |
dc.relation.page | 76 | |
dc.rights.note | 未授權 | |
dc.date.accepted | 2011-08-03 | |
dc.contributor.author-college | 理學院 | zh_TW |
dc.contributor.author-dept | 物理研究所 | zh_TW |
顯示於系所單位: | 物理學系 |
文件中的檔案:
檔案 | 大小 | 格式 | |
---|---|---|---|
ntu-100-1.pdf 目前未授權公開取用 | 26.36 MB | Adobe PDF |
系統中的文件,除了特別指名其著作權條款之外,均受到著作權保護,並且保留所有的權利。