First-principles calculation method for electron transport based on the grid Lippmann-Schwinger equation
First-principles calculation method for electron transport based on the grid Lippmann-Schwinger equation
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基于网格Lippmann-Schwinger方程的电子输运第一性原理计算方法
DOI：
10.1103/physreve.92.033301
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发表时间：
2015
影响因子：
2.4
通讯作者：
and K. Hirose
中科院分区：
文献类型：
--
作者：
Y. Egami;S. Iwase;S. Tsukamoto;T. Ono;and K. Hirose
基于Lippmann-Schwinger（LS）方程，在实空间有限差分格式的框架下，发展了一个第一性原理电子输运模拟器。在我们的完全基于实空间的LS（网格LS）方法中，散射波函数和参考系的绿色函数元素的比率表达技术被用来避免数值崩溃。此外，我们提出的解析表达式和/或突出的计算程序的延迟绿色的功能，这是利用网格LS方法。为了证明网格LS方法的性能，我们模拟了夹在半无限的凝胶电极之间的氧化物-氧化物界面的电子输运性质。结果表明，当氧层中的缺陷引起悬空键态时，通过该模型的漏电流变得更大，而通过该模型的漏电流对悬空键态不敏感。
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 jellium electrodes. The results confirm that the leakage current through themodel becomes much larger when the dangling-bond state is induced by a defect in the oxygen layer, while that through themodel is insensitive to the dangling bond state.