Calculation of the Green's function in the scattering region for first-principles electron-transport simulations

Egami, Yoshiyuki; Tsukamoto, Shigeru; Ono, Tomoya

Physical Review Research, 2021, 3(1), 13038

Permalink : https://hdl.handle.net/2115/80545

このアイテムのアクセス数:383件（2026-08-11 10:09 集計）

ファイル	フォーマット	サイズ	閲覧回数	説明
https://doi.org/10.1103/PhysRevResearch.3.013038			30

アクセス権	open access
URI	https://hdl.handle.net/2115/80545
タイトル	Calculation of the Green's function in the scattering region for first-principles electron-transport simulations
著者	Egami, Yoshiyuki ; Tsukamoto, Shigeru ; Ono, Tomoya
e-Rad_Researcher 20397631 著者名 Egami, Yoshiyuki
著者名 Tsukamoto, Shigeru
著者名 Ono, Tomoya
言語	英語
発行日	2021-01-14
出版者	American Physical Society (APS)
収録物名	Physical Review Research
巻(号)	3(1)
ページ	13038
抄録	We propose a first-principles method of efficiently evaluating electron-transport properties of very long systems. Implementing the recursive Green's function method and the shifted conjugate gradient method in the transport simulator based on real-space finite-difference formalism, we can suppress the increase in the computational cost, which is generally proportional to the cube of the system length to a linear order. This enables us to perform the transport calculations of double-walled carbon nanotubes (DWCNTs) with 196 608 atoms. We find that the conductance spectra exhibit different properties depending on the periodicity of doped impurities in DWCNTs and they differ from the properties for systems with less than 1000 atoms.
資源タイプ	学術雑誌論文
出版タイプ	Version of Record
権利情報	Creative Commons Attribution 4.0 International
関連情報 (isIdenticalTo)	出版社版DOI https://doi.org/10.1103/PhysRevResearch.3.013038