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Title: Conductance and spin-filter effects of oxygen-incorporated Au, Cu, and Fe single-atom chains

Abstract

We studied the spin-polarized electron transport in oxygen-incorporated Au, Cu, and Fe single-atom chains (SACs) by first-principles calculations. We first investigated the mechanism responsible for the low conductance (<1G{sub 0}) of the Au and Cu SACs in an oxygen environment reported in recent experiments. We found that for the Au SACs, the low conductance plateau around 0.6G{sub 0} can be attributed to a distorted chain doped with a single oxygen atom, while the 0.1G{sub 0} conductance comes from a linear chain incorporated with an oxygen molecule and is caused by an antibonding state formed by oxygen's occupied frontier orbital with d{sub z} orbitals of adjacent Au atoms. For the Cu SACs, the conductance about 0.3G{sub 0} is ascribed to a special configuration that contains Cu and O atoms in an alternating sequence. This exhibits an even-odd conductance oscillation with an amplitude of ∼0.1G{sub 0}. In contrast, for the alternating Fe-O SACs, conductance overall decreases with an increase in O atoms and it approaches nearly zero for the chain with more than four O atoms. While the Cu-O SACs behave as perfect spin filters for one spin channel due to the half metallic nature, the Fe-O SACs can serve as perfectmore » spin filters for two spin channels depending on the polarity of the applied gate voltage.« less

Authors:
; ;  [1];  [2]
  1. Department of Physics, Shanghai Normal University, 100 Guilin Road, Shanghai 200232 (China)
  2. MOE Key Laboratory of Advanced Microstructured Materials, School of Physics Science and Engineering, Tongji University, 1239 Siping Road, Shanghai 200092 (China)
Publication Date:
OSTI Identifier:
22412988
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; CONCENTRATION RATIO; COPPER; DOPED MATERIALS; ELECTRIC CONDUCTIVITY; ELECTRIC POTENTIAL; ELECTRONS; GOLD; IRON; MOLECULES; OSCILLATIONS; OXYGEN; SPIN; SPIN ORIENTATION

Citation Formats

Zheng, Xiaolong, Xie, Yi-Qun, E-mail: yqxie@shnu.edu.cn, Ye, Xiang, and Ke, San-Huang, E-mail: shke@tongji.edu.cn. Conductance and spin-filter effects of oxygen-incorporated Au, Cu, and Fe single-atom chains. United States: N. p., 2015. Web. doi:10.1063/1.4906439.
Zheng, Xiaolong, Xie, Yi-Qun, E-mail: yqxie@shnu.edu.cn, Ye, Xiang, & Ke, San-Huang, E-mail: shke@tongji.edu.cn. Conductance and spin-filter effects of oxygen-incorporated Au, Cu, and Fe single-atom chains. United States. doi:10.1063/1.4906439.
Zheng, Xiaolong, Xie, Yi-Qun, E-mail: yqxie@shnu.edu.cn, Ye, Xiang, and Ke, San-Huang, E-mail: shke@tongji.edu.cn. Wed . "Conductance and spin-filter effects of oxygen-incorporated Au, Cu, and Fe single-atom chains". United States. doi:10.1063/1.4906439.
@article{osti_22412988,
title = {Conductance and spin-filter effects of oxygen-incorporated Au, Cu, and Fe single-atom chains},
author = {Zheng, Xiaolong and Xie, Yi-Qun, E-mail: yqxie@shnu.edu.cn and Ye, Xiang and Ke, San-Huang, E-mail: shke@tongji.edu.cn},
abstractNote = {We studied the spin-polarized electron transport in oxygen-incorporated Au, Cu, and Fe single-atom chains (SACs) by first-principles calculations. We first investigated the mechanism responsible for the low conductance (<1G{sub 0}) of the Au and Cu SACs in an oxygen environment reported in recent experiments. We found that for the Au SACs, the low conductance plateau around 0.6G{sub 0} can be attributed to a distorted chain doped with a single oxygen atom, while the 0.1G{sub 0} conductance comes from a linear chain incorporated with an oxygen molecule and is caused by an antibonding state formed by oxygen's occupied frontier orbital with d{sub z} orbitals of adjacent Au atoms. For the Cu SACs, the conductance about 0.3G{sub 0} is ascribed to a special configuration that contains Cu and O atoms in an alternating sequence. This exhibits an even-odd conductance oscillation with an amplitude of ∼0.1G{sub 0}. In contrast, for the alternating Fe-O SACs, conductance overall decreases with an increase in O atoms and it approaches nearly zero for the chain with more than four O atoms. While the Cu-O SACs behave as perfect spin filters for one spin channel due to the half metallic nature, the Fe-O SACs can serve as perfect spin filters for two spin channels depending on the polarity of the applied gate voltage.},
doi = {10.1063/1.4906439},
journal = {Journal of Applied Physics},
number = 4,
volume = 117,
place = {United States},
year = {Wed Jan 28 00:00:00 EST 2015},
month = {Wed Jan 28 00:00:00 EST 2015}
}