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含吸附铬杂质的碳纳米管中的电子输运

Electron Transport in Carbon Nanotubes with Adsorbed Chromium Impurities.

作者信息

Repetsky Stanislav, Vyshyvana Iryna, Nakazawa Yasuhiro, Kruchinin Sergei, Bellucci Stefano

机构信息

Institute of High Technologies, Taras Shevchenko Kyiv National University, 02033 Kyiv, Ukraine.

Department of Chemistry, Graduate School of Science, Osaka University, 560-0043 Osaka, Japan.

出版信息

Materials (Basel). 2019 Feb 10;12(3):524. doi: 10.3390/ma12030524.

Abstract

We employ Green's function method for describing multiband models with magnetic impurities and apply the formalism to the problem of chromium impurities adsorbed onto a carbon nanotube. Density functional theory is used to determine the bandstructure, which is then fit to a tight-binding model to allow for the subsequent Green's function description. Electron⁻electron interactions, electron⁻phonon coupling, and disorder scattering are all taken into account (perturbatively) with a theory that involves a cluster extension of the coherent potential approximation. We show how increasing the cluster size produces more accurate results and how the final calculations converge as a function of the cluster size. We examine the spin-polarized electrical current on the nanotube generated by the magnetic impurities adsorbed onto the nanotube surface. The spin polarization increases with both increasing concentration of chromium impurities and with increasing magnetic field. Its origin arises from the strong electron correlations generated by the Cr impurities.

摘要

我们采用格林函数方法来描述具有磁性杂质的多带模型,并将该形式体系应用于吸附在碳纳米管上的铬杂质问题。利用密度泛函理论确定能带结构,然后将其拟合到紧束缚模型,以便进行后续的格林函数描述。电子 - 电子相互作用、电子 - 声子耦合和无序散射都通过一种涉及相干势近似的团簇扩展理论(微扰地)加以考虑。我们展示了增大团簇尺寸如何产生更精确的结果,以及最终计算如何作为团簇尺寸的函数收敛。我们研究了吸附在纳米管表面的磁性杂质在纳米管上产生的自旋极化电流。自旋极化随铬杂质浓度的增加和磁场的增强而增大。其起源于铬杂质产生的强电子关联。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1ee2/6384842/d48052c6f657/materials-12-00524-g001.jpg

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