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000858691 1001_ $$0P:(DE-Juel1)167592$$aIwase, Shigeru$$b0$$eCorresponding author
000858691 245__ $$aContour integral method for obtaining the self-energy matrices of electrodes in electron transport calculations
000858691 260__ $$aWoodbury, NY$$bInst.$$c2018
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000858691 520__ $$aWe propose an efficient computational method for evaluating the self-energy matrices of electrodes to study ballistic electron transport properties in nanoscale systems. To reduce the high computational cost incurred in large systems, a contour integral eigensolver based on the Sakurai-Sugiura method combined with the shifted biconjugate gradient method is developed to solve an exponential-type eigenvalue problem for complex wave vectors. A remarkable feature of the proposed algorithm is that the numerical procedure is very similar to that of conventional band structure calculations. We implement the developed method in the framework of the real-space higher-order finite-difference scheme with nonlocal pseudopotentials. Numerical tests for a wide variety of materials validate the robustness, accuracy, and efficiency of the proposed method. As an illustration of the method, we present the electron transport property of the freestanding silicene with the line defect originating from the reversed buckled phases.
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000858691 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.31.6207
000858691 999C5 $$1S. Datta$$2Crossref$$oS. Datta Electronic Transport in Mesoscopic Systems 1997$$tElectronic Transport in Mesoscopic Systems$$y1997
000858691 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.52.5335
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