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Half-Metallic Ferromagnetism in Cu-Doped ZnO Nanostructures from First-Principle Prediction

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Abstract

Ab initio calculations based on density functional theory are performed to study the magnetic properties and electronic structures of Cu-doped ZnO graphite-like sheet and nanotube. It is found that Cu dopant introduces appreciable magnetism into the ZnO nanostructures we address. The possible electronic mechanism is given in terms of the strong hybridization between O 2p and Cu 3d states that leads to the large bonding-antibonding splitting of down-spin e g states. Moreover, half-metallic characters in the Cu-doped ZnO nanostructures seem to be promising for spintronic applications, e.g., a high tunnel magnetoresistance (TMR) or spin injection. Examining the optical dielectric functions for the two modified systems, we conclude that the main emission of ZnO graphite-like sheet is almost unaffected by a low concentration of Cu impurity. The results may provide a reference for modifying the material property and designing spintronic devices.

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Acknowledgments

The authors would like to acknowledge the National Natural Science Foundation of China (Grant Nos. 11447139, 61201088), Scientific Research Program Funded by Shaanxi Provincial Education Department (Program No. 14JK1482), and Doctoral Research and Start-up Program (Program No. 2014QDJ015) and Engagement Program (Program No. 201344) Funded by Xi’an University of Science and Technology for providing financial support for this research.

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Authors and Affiliations

  1. College of Science, Xian University of Science and Technology, Xian, 710054, Shaanxi, People’s Republic of China

    Su-Fang Wang & Tao Zhang

  2. Shaanxi Key Laboratory of Condensed Matter Structures and Properties, Northwestern Polytechnical University, Xian, 710129, Shaanxi, People’s Republic of China

    Li-Yong Chen

  3. College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang, 473061, Henan, People’s Republic of China

    Yu-Ling Song

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  1. Su-Fang Wang
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  2. Li-Yong Chen
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  3. Tao Zhang
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Correspondence to Su-Fang Wang.

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Wang, SF., Chen, LY., Zhang, T. et al. Half-Metallic Ferromagnetism in Cu-Doped ZnO Nanostructures from First-Principle Prediction. J Supercond Nov Magn 28, 2033–2038 (2015). https://doi.org/10.1007/s10948-015-2964-2

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  • DOI: https://doi.org/10.1007/s10948-015-2964-2

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