Effect of native defects and Co doping on ferromagnetism in HfO2: First-principles calculations

Authors

  • Chong Han,

    1. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan, Shandong, 250100, People's Republic of China
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  • Shi-Shen Yan,

    Corresponding author
    1. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan, Shandong, 250100, People's Republic of China
    • School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan, Shandong, 250100, People's Republic of China
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  • Xue-Ling Lin,

    1. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan, Shandong, 250100, People's Republic of China
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  • Shu-Jun Hu,

    1. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan, Shandong, 250100, People's Republic of China
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  • Ming-Wen Zhao,

    1. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan, Shandong, 250100, People's Republic of China
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  • Xin-Xin Yao,

    1. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan, Shandong, 250100, People's Republic of China
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  • Yan-Xue Chen,

    1. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan, Shandong, 250100, People's Republic of China
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  • Guo-Lei Liu,

    1. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan, Shandong, 250100, People's Republic of China
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  • Liang-Mo Mei

    1. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan, Shandong, 250100, People's Republic of China
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Abstract

First-principles calculations of undoped HfO2 and cobalt-doped HfO2 have been carried out to study the magnetic properties of the dielectric material. In contrast to previous reports, it was found that the native defects in HfO2 could not induce strong ferromagnetism. However, the cobalt substituting hafnium is the most stable defect under oxidation condition, and the ferromagnetic (FM) coupling between the cobalt substitutions is favorable in various configurations. We found that the FM coupling is mediated by the threefold-coordinated oxygen atoms in monoclinic HfO2 and could be further enhanced in electron-rich condition. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011

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