First-principles study of transport properties of Al wires: Comparison between crystalline and jellium electrodes

Yoshitaka Fujimoto; Yusuke Asari; Hisashi Kondo; Jun Nara; Takahisa Ohno

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First-principles study of transport properties of Al wires: Comparison between crystalline and jellium electrodes

机译：铝丝传输特性的第一性原理研究：晶体电极与凝胶电极的比较

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We investigate effects of electrode structures on transport properties of Al monatomic wires sandwiched between Al electrodes by using first-principles calculations. To exhibit the effects, we compare the conductance obtained by employing the jellium electrode with that by the crystalline one. Although the conductance spectrum of the jellium-electrode model is considerably different from that of the crystalline-electrode one, setting Al(001) atomic layers on the jellium electrode surface improves the conductance values of the jellium-electrode models at the Fermi energy.

机译：我们通过使用第一性原理计算来研究电极结构对夹在铝电极之间的铝单原子线传输特性的影响。为了表现出这种效果，我们比较了采用凝胶电极和结晶电极所获得的电导率。尽管凝胶电极模型的电导谱与结晶电极模型的电导谱有很大不同，但在凝胶电极表面设置Al（001）原子层可提高费米能量下的凝胶电极模型的电导值。

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《Physical review. B, Condensed Matter And Materials Physics》 |2005年第11期|p.113407.1-113407.4|共4页
作者
Yoshitaka Fujimoto; Yusuke Asari; Hisashi Kondo; Jun Nara; Takahisa Ohno;
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作者单位

Institute of Industrial Science, University of Tokyo, Meguro-ku, Tokyo 153-8505, Japan;

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正文语种 eng
中图分类固体物理学;
关键词
quantum wires; ballistic transport; nanoscale contacts;

机译：量子线弹道传输纳米尺度接触;

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First-principles study of transport properties of Al wires: Comparison between crystalline and jellium electrodes

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