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Ferromagnetic and metallic properties of the semihydrogenated GaN sheet

Authors

  • Wen-Zhi Xiao,

    1. Key Laboratory for Micro-Nano Optoelectronic Devices of Ministry of Education, and School of Physics and Microelectronics, Hunan University, Changsha 410082, P.R. China
    2. Department of Physics and Mathematics, Hunan Institute of Engineering, Xiangtan 411104, P.R. China
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  • Ling-Ling Wang,

    Corresponding author
    1. Key Laboratory for Micro-Nano Optoelectronic Devices of Ministry of Education, and School of Physics and Microelectronics, Hunan University, Changsha 410082, P.R. China
    • Phone: +86 0731 88821840, Fax: +86 0731 88822232
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  • Liang Xu,

    1. Key Laboratory for Micro-Nano Optoelectronic Devices of Ministry of Education, and School of Physics and Microelectronics, Hunan University, Changsha 410082, P.R. China
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  • Qing Wan,

    1. Key Laboratory for Micro-Nano Optoelectronic Devices of Ministry of Education, and School of Physics and Microelectronics, Hunan University, Changsha 410082, P.R. China
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  • An-Lian Pan,

    1. Key Laboratory for Micro-Nano Optoelectronic Devices of Ministry of Education, and School of Physics and Microelectronics, Hunan University, Changsha 410082, P.R. China
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  • Hui-Qiu Deng

    1. Key Laboratory for Micro-Nano Optoelectronic Devices of Ministry of Education, and School of Physics and Microelectronics, Hunan University, Changsha 410082, P.R. China
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Abstract

Based on first-principles spin-polarized density functional theory (DFT) calculations, the geometric, electronic structures, and magnetic properties of semihydrogenated gallium nitride (GaN) sheet are investigated. The H[BOND]GaN conformation exhibits ferromagnetic (FM) ground state with a magnetic moment of about 1.0 µB per unit cell. The ferromagnetism is mainly attributed to the decrease in the charge transfer from Ga to N atoms after hydrogenated, which leads to the partial occupancy of the N-2pz orbitals. The half-boat conformation is predicted to be the most stable structure with an indirect bandgap of 2.34 eV. While the GaN[BOND]H conformation shows metallic behavior without magnetism.

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