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000279433 0247_ $$2doi$$a10.1103/PhysRevE.92.033301
000279433 0247_ $$2ISSN$$a1063-651X
000279433 0247_ $$2ISSN$$a1095-3787
000279433 0247_ $$2ISSN$$a1539-3755
000279433 0247_ $$2ISSN$$a1550-2376
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000279433 1001_ $$0P:(DE-HGF)0$$aEgami, Yoshiyuki$$b0$$eCorresponding author
000279433 245__ $$aFirst-principles calculation method for electron transport based on the grid Lippmann-Schwinger equation
000279433 260__ $$aCollege Park, Md.$$bAPS$$c2015
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000279433 520__ $$aWe develop a first-principles electron-transport simulator based on the Lippmann-Schwinger (LS) equation within the framework of the real-space finite-difference scheme. In our fully real-space-based LS (grid LS) method, the ratio expression technique for the scattering wave functions and the Green's function elements of the reference system is employed to avoid numerical collapse. Furthermore, we present analytical expressions and/or prominent calculation procedures for the retarded Green's function, which are utilized in the grid LS approach. In order to demonstrate the performance of the grid LS method, we simulate the electron-transport properties of the semiconductor-oxide interfaces sandwiched between semi-infinite jellium electrodes. The results confirm that the leakage current through the (001)Si−SiO2 model becomes much larger when the dangling-bond state is induced by a defect in the oxygen layer, while that through the (001)Ge−GeO2 model is insensitive to the dangling bond state.
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000279433 7001_ $$0P:(DE-HGF)0$$aOno, Tomoya$$b3
000279433 7001_ $$0P:(DE-HGF)0$$aHirose, Kikuji$$b4
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