학술논문

First Principles Calculations on Electron Conduction Paths in Solid Electrolytes: Toward an Understanding of the Working Mechanism of Atomic Switches / 固体電解質中の電子伝導経路に関する第一原理計算:原子スイッチ動作機構の理解に向けて
Document Type
Journal Article
Source
日本金属学会誌 / Journal of the Japan Institute of Metals and Materials. 2009, 73(8):577
Subject
atomic switch
density functional theory
electron conduction
non-equilibrium Green's function
solid electrolyte
Language
Japanese
ISSN
0021-4876
1880-6880
Abstract
As a first step to clarify the microscopic working mechanism of atomic switches using solid electrolytes, we have examined electronic states and electron transport properties of Ag-Ag2S-Ag and Cu-Ta2O5-Pt systems using standard density functional theory and novel non-equilibrium Green's function method. In both the systems, we found that the bridge structures consisting of excess Ag or Cu in the middle solid electrolyte layer work as electronic conduction paths. In Cu-Ta2O5-Pt, we also found that O vacancy is much less effective for the enhancement of electronic conduction than excess Cu.