Density-functional calculations and eigenchannel analyses for electron transport in Al and Si atomic wires
Density-functional calculations and eigenchannel analyses for electron transport in Al and Si atomic wires
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DOI：
10.1103/physrevb.69.045401
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发表时间：
2004-01
影响因子：
3.7
通讯作者：
S. Okano;K. Shiraishi;A. Oshiyama
中科院分区：
文献类型：
--
作者：
S. Okano;K. Shiraishi;A. Oshiyama
本文采用波函数匹配方法结合密度泛函理论对胶凝电极间Al和Si原子线的电导进行了第一性原理计算。单线和双线原子线的计算电导表现出丰富的变化取决于详细的原子结构和组成元素之间的化学差异。Al和Si原子线之间的相似性和相异性的起源是明确澄清我们的本征通道分析的波函数和传输概率，并通过计算相应的无限长的原子线的能带。我们还发现，单线铝导线的电导增加后，拉伸的电线。这是由于由第III族或第IV族原子组成的原子线的电子状态的特殊特征。这一结果与铝丝电导的观测结果一致。
We perform first-principles calculations of the conductance of Al and Si atomic wires between jellium electrodes using the wave-function matching method combined with the density-functional theory. The calculated conductances for single-line and double-line atomic wires exhibit rich variation depending on the detailed atomic structure and the chemical difference between the constituent elements. The origin of the similarity and dissimilarity between Al and Si atomic wires is unequivocally clarified by our eigenchannel analyses of the wave functions and transmission probabilities obtained and by the calculated energy bands of the corresponding infinite-length atomic wires. We also find that the conductance of single-line Al wires increases upon stretching of the wires. This is due to peculiar features of the electron states of atomic wires consisting of group III or group IV atoms. The result is consistent with the observed conductance of Al wires.