First-principles calculation method for electron transport based on grid Lippmann-Schwinger equation
Abstract
We 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 metal electrodes. The results confirm that the leakage current through the (001)Si/SiO model becomes much larger when the dangling-bond (DB) state is induced by a defect in the oxygen layer while that through the (001)Ge/GeO model is insensitive to the DB state.
Keywords
Cite
@article{arxiv.1505.06535,
title = {First-principles calculation method for electron transport based on grid Lippmann-Schwinger equation},
author = {Yoshiyuki Egami and Shigeru Iwase and Shigeru Tsukamoto and Tomoya Ono and Kikuji Hirose},
journal= {arXiv preprint arXiv:1505.06535},
year = {2015}
}