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


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Title:	Calculation of the Green's function in the scattering region for first-principles electron-transport simulations
Authors:	Egami, Yoshiyuki Browse this author →KAKEN DB
	Tsukamoto, Shigeru Browse this author
	Ono, Tomoya Browse this author
Issue Date:	14-Jan-2021
Publisher:	American Physical Society (APS)
Journal Title:	Physical Review Research
Volume:	3
Issue:	1
Start Page:	13038
Publisher DOI:	10.1103/PhysRevResearch.3.013038
Abstract:	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.
Rights:	https://creativecommons.org/licenses/by/4.0/
Type:	article
URI:	http://hdl.handle.net/2115/80545
Appears in Collections:	工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

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