First-principles study of electron transport through monatomic Al and Na wires

Nobuhiko Kobayashi, Mads Brandbyge, and Masaru Tsukada
Phys. Rev. B 62, 8430 – Published 15 September 2000
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Abstract

We present first-principles calculations of electron transport, in particular, the conduction channels of monatomic Al and Na atom wires bridged between metallic jellium electrodes. The electronic structures are calculated by the first-principles recursion-transfer matrix method, and the conduction channels are investigated using the eigenchannel decomposition (ECD) of the conductance, the local density of states (LDOS), and the current density. The ECD is different from the conventional decomposition of atomic orbitals, and the study of decomposed electronic structures is shown to be effective in clarifying the details of transport through atomic wires. We show channel transmissions, channel resolved LDOS, and channel resolved current density, and elucidate the number of conduction channels, the relation between atomic orbitals and the channels, and their dependency on the geometry of the atomic wire. We demonstrate that stretching of the bent wire can explain the mechanism of the increase of conductance of Al during the elongation of the contacts. The behavior of our calculated conductance and channel transmissions during the stretching process is in good agreement with the experimental data.

  • Received 18 April 2000

DOI:https://doi.org/10.1103/PhysRevB.62.8430

©2000 American Physical Society

Authors & Affiliations

Nobuhiko Kobayashi

  • RIKEN (The Institute of Physical and Chemical Research), 2-1 Hirosawa, Wako, Saitama 351-0198, Japan

Mads Brandbyge

  • Mikroelektronik Centret (MIC), Technical University of Denmark, Building 345E, DK-2800 Lyngby, Denmark

Masaru Tsukada

  • Department of Physics, Graduate School of Science, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan

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Issue

Vol. 62, Iss. 12 — 15 September 2000

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