First-principles calculation method of electron-transport properties of metallic nanowires
First-principles calculation method of electron-transport properties of metallic nanowires
复制标题
金属纳米线电子传输性能的第一性原理计算方法
DOI：
10.1088/0957-4484/14/2/309
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发表时间：
2003
期刊：
影响因子：
3.5
通讯作者：
K. Hirose
中科院分区：
文献类型：
--
作者：
Y. Fujimoto;K. Hirose
我们报告的发展，一个有效的和复杂的程序计算的第一原理电子结构和电流的纳米级系统（如纳米线）夹在两个真正的半无限体。该系统的Kohn-Sham方程的解是这样构造的，即通过在块体之间的界面区域上匹配它们，将左块体和右块体内部的广义Bloch函数连接在一起。在密度泛函理论的框架内，在实空间有限差分方法中描述的形式主义相当简单，因此波函数匹配方案很容易实现，没有任何麻烦的过程。该方法的效率和准确性通过评估连接到半无限Au（100）电极的单行金纳米线的电导来说明。
We report the development of an efficient and sophisticated procedure for calculating the first-principles electronic structure and current flow of a nanometre-scale system (e.g. nanowire) sandwiched by two truly semi-infinite bulks. The solution of the Kohn–Sham equation of this system is so constructed as to joint generalized Bloch functions inside the left and right bulks together by matching them across the interfacial region between the bulks. The formalism is described quite simply in the real-space finite-difference approach within the framework of the density functional theory, and thus the wavefunction-matching scheme is easily realized without any troublesome process. The efficiency and accuracy of the method are illustrated by evaluating the electric conductance of a single-row gold nanowire attached to the semi-infinite Au(100) electrodes.