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First-principles calculations on spin-polarized transport properties of Mn4O4 cluster

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Abstract

Taking the Mn4O4 cluster as a model system, the spin-polarized transport properties of the small cluster system were systematically probed. The theoretical investigations are based on density-functional theory and non-equilibrium Green’s functional method. The equilibrium transport mechanism is illustrated by the band structure of the electrode, the electronic structure of the Mn4O4 cluster and the coupling between the cluster and the electrodes. To well understand the non-equilibrium mechanisms, one straightforward and simple band-matching model was proposed. Moreover, such a band-matching model can be extended to well illustrate the transport properties of other nano-scale systems.

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Acknowledgments

This work was financially supported by the National Natural Science Foundation of China (Nos. 11204001, 10804110, and 11174004), Anhui University Scientific Research Fund (Nos. 06060283, 2009QN006A, and 32030028), “211 Project” of Anhui University, Anhui Provincial Natural Science Foundation (Nos. 1208085QA07 and 1308085MA04), the Major Project of Education Department in Anhui (No. 06070241), and the Educational Commission (No. KJ2013A031).

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Authors and Affiliations

  1. School of Physics and Materials Science, Anhui University, Hefei, 230069, China

    Zhen-Xiang Dai, Gan-Hong Zheng, Bing Wang, Wei-Wei Wang & Yong-Qing Ma

  2. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, 230031, China

    Zhi Zeng

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  1. Zhen-Xiang Dai
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  2. Gan-Hong Zheng
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Correspondence to Zhen-Xiang Dai.

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Dai, ZX., Zheng, GH., Wang, B. et al. First-principles calculations on spin-polarized transport properties of Mn4O4 cluster. Rare Met. 34, 45–50 (2015). https://doi.org/10.1007/s12598-013-0176-0

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