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Time-saving first-principles calculation method for electron transport between jellium electrodes

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Title: Time-saving first-principles calculation method for electron transport between jellium electrodes
Authors: Egami, Yoshiyuki / Hirose, Kikuji / Ono, Tomoya
Issue Date: Nov-2010
Publisher: American Physical Society
Citation: Physical Review E, 82(5), 056706; 2010
Abstract: We present a time-saving simulator within the framework of the density functional theory to calculate the transport properties of electrons through nanostructures suspended between semi-infinite electrodes. By introducing the Fourier transform and preconditioning conjugate-gradient algorithms into the simulator, a highly efficient performance can be achieved in determining scattering wave functions and electron-transport properties of nanostructures suspended between semi-infinite jellium electrodes. To demonstrate the performance of the present algorithms, we study the conductance of metallic nanowires and the origin of the oscillatory behavior in the conductance of an Ir nanowire. It is confirmed that the s- dz2 channel of the Ir nanowire exhibits the transmission oscillation with a period of two-atom length, which is also dominant in the experimentally obtained conductance trace.
URI: http://hdl.handle.net/10069/24832
ISSN: 15393755
DOI: 10.1103/PhysRevE.82.056706
Rights: © 2010 The American Physical Society.
Type: Journal Article
Text Version: publisher
Appears in Collections:Articles in academic journal

Citable URI : http://hdl.handle.net/10069/24832

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