Density-functional calculations and eigenchannel analyses for electron transport in Al and Si atomic wires

作     者：Shinya Okano Kenji Shiraishi Atsushi Oshiyama 

作者机构：Institute of Physics University of Tsukuba 1-1-1 Tennodai Tsukuba 305-8571 Japan Research and Development for Applying Advanced Computational Science and Technology (ACT-JST) Japan Science and Technology Corporation Kawaguchi Saitama 332-0012 Japan Research Consortium for Synthetic Nano-Function Materials Project (SYNAF) National Institute of Advanced Industrial Science and Technology (AIST) 1-1-1 Umezono Tsukuba 305-8568 Japan 

出 版 物：《Physical Review B》 (物理学评论B辑：凝聚态物质与材料物理学)

年 卷 期：2004年第69卷第4期

页      面：045401-045401页

核心收录：

学科分类：07[理学] 0702[理学-物理学] 

摘      要：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.