Ferromagnetic coupling in Mg-doped passivated AlN nanowires: A first-principles study

Authors

  • Zhen-Kun Tang,

    1. School of Physics and Microelectronic and Key Lab for Micro-Nano Physics and Technology of Hunan Province, Hunan University, Changsha 410082, P.R. China
    2. Departments of Physics and Electronics, Hengyang Normal University, Hengyang 421008, P.R. China
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  • Ling-Ling Wang,

    Corresponding author
    1. School of Physics and Microelectronic and Key Lab for Micro-Nano Physics and Technology of Hunan Province, Hunan University, Changsha 410082, P.R. China
    • Phone: +86 0731 88821840, Fax: +86 0731 88822232
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  • Li-Ming Tang,

    1. School of Physics and Microelectronic and Key Lab for Micro-Nano Physics and Technology of Hunan Province, Hunan University, Changsha 410082, P.R. China
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  • Xiao-Fei Li,

    1. School of Physics and Microelectronic and Key Lab for Micro-Nano Physics and Technology of Hunan Province, Hunan University, Changsha 410082, P.R. China
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  • Wen-Zhi Xiao,

    1. School of Physics and Microelectronic and Key Lab for Micro-Nano Physics and Technology of Hunan Province, Hunan University, Changsha 410082, P.R. China
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  • Liang Xu,

    1. School of Physics and Microelectronic and Key Lab for Micro-Nano Physics and Technology of Hunan Province, Hunan University, Changsha 410082, P.R. China
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  • Li-Hua Zhao

    1. School of Physics and Microelectronic and Key Lab for Micro-Nano Physics and Technology of Hunan Province, Hunan University, Changsha 410082, P.R. China
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Abstract

Based on density functional theory calculations, we have studied the electronic structures and magnetic properties of passivated AlN nanowires (NWs) with Mg dopants. The calculated results show that double Mg atom doped passivated AlN NWs display ferromagnetic properties, and the total magnetic moment is 1.80 µB per 96-atom unit cell excluding the pseudohydrogen atoms. However, a couple of Mg atom doped bare AlN nanowire unit cells display anti-ferromagnetic (AFM) properties. Unequal properties of magnetic coupling in different Mg-doped AlN structures are due to the different localization and overlapping of impurity wave functions. It is also found that the ferromagnetic stability and Curie temperature of the passivated AlN NWs are much higher than those of bulk structures.

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