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The direct inversion of matrices for obtaining the self-energy terms of electrodes is computationally demanding in the real-space method because the matrix dimension corresponds to the number of grid points in the unit cell of electrodes, which is much larger than that of sites in the tight-binding approach. The procedure using the ratio matrices of the overbridging boundary-matching technique, which is related to the wave functions of a couple of grid planes in the matching regions, greatly reduces the computational effort to calculate self-energy terms without losing mathematical strictness. In addition, the present procedure saves computational time to obtain the Green\u0027s function of the semi-infinite system required in the Landauer-Büttiker formula. Moreover, the compact expression to relate Green\u0027s functions and scattering wave functions, which provide a real-space picture of the scattering process, is introduced. An example of the calculated results is given for the transport property of the BN ring connected to (9,0) carbon nanotubes. The wave-function matching at the interface reveals that the rotational symmetry of wave functions with respect to the tube axis plays an important role in electron transport. 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First-principles transport calculation method based on real-space finite-difference nonequilibrium Green's function scheme
http://hdl.handle.net/10069/31023
http://hdl.handle.net/10069/31023282c7109-8127-48f6-83cf-70610a28c1e7
名前 / ファイル | ライセンス | アクション |
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PhysRevB86_195406.pdf (954.6 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2013-03-18 | |||||
タイトル | ||||||
タイトル | First-principles transport calculation method based on real-space finite-difference nonequilibrium Green's function scheme | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | journal article | |||||
著者 |
Ono, Tomoya
× Ono, Tomoya× Egami, Yoshiyuki× Hirose, Kikuji |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is computationally demanding in the real-space method because the matrix dimension corresponds to the number of grid points in the unit cell of electrodes, which is much larger than that of sites in the tight-binding approach. The procedure using the ratio matrices of the overbridging boundary-matching technique, which is related to the wave functions of a couple of grid planes in the matching regions, greatly reduces the computational effort to calculate self-energy terms without losing mathematical strictness. In addition, the present procedure saves computational time to obtain the Green's function of the semi-infinite system required in the Landauer-Büttiker formula. Moreover, the compact expression to relate Green's functions and scattering wave functions, which provide a real-space picture of the scattering process, is introduced. An example of the calculated results is given for the transport property of the BN ring connected to (9,0) carbon nanotubes. The wave-function matching at the interface reveals that the rotational symmetry of wave functions with respect to the tube axis plays an important role in electron transport. Since the states coming from and going to electrodes show threefold rotational symmetry, the states in the vicinity of the Fermi level, the wave function of which exhibits fivefold symmetry, do not contribute to the electron transport through the BN ring. | |||||
書誌情報 |
Physical Review B 巻 86, 号 19, p. 195406, 発行日 2012-11-05 |
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出版者 | ||||||
出版者 | American Physical Society | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 10980121 | |||||
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収録物識別子タイプ | ISSN | |||||
収録物識別子 | 1550235X | |||||
DOI | ||||||
関連タイプ | isIdenticalTo | |||||
識別子タイプ | DOI | |||||
関連識別子 | 10.1103/PhysRevB.86.195406 | |||||
権利 | ||||||
権利情報 | © 2012 American Physical Society. | |||||
著者版フラグ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
引用 | ||||||
内容記述タイプ | Other | |||||
内容記述 | Physical Review B, 86(19), 195406; 2012 |