中国物理B ›› 2014, Vol. 23 ›› Issue (1): 17301-017301.doi: 10.1088/1674-1056/23/1/017301

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Electronic structure and magnetic properties of substitutional transition-metal atoms in GaN nanotubes

张敏a, 史俊杰b   

  1. a College of Physics and Electron Information, Inner Mongolia Normal University, Inner Mongolia Key Laboratory for Physics and Chemistry of Functional Materials, Hohhot 010022, China;
    b State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, China
  • 收稿日期:2013-05-23 修回日期:2013-07-05 出版日期:2013-11-12 发布日期:2013-11-12
  • 基金资助:
    Project supported by the National Basic Research Program of China (Grant No. 2012CB619304), the National Natural Science Foundation of China (Grant Nos. 51072007, 91021017, 11364030, and 11047018), and the Beijing Natural Science Foundation, China (Grant No. 1112007).

Electronic structure and magnetic properties of substitutional transition-metal atoms in GaN nanotubes

Zhang Min (张敏)a, Shi Jun-Jie (史俊杰)b   

  1. a College of Physics and Electron Information, Inner Mongolia Normal University, Inner Mongolia Key Laboratory for Physics and Chemistry of Functional Materials, Hohhot 010022, China;
    b State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, China
  • Received:2013-05-23 Revised:2013-07-05 Online:2013-11-12 Published:2013-11-12
  • Contact: Shi Jun-Jie E-mail:jjshi@pku.edu.cn
  • Supported by:
    Project supported by the National Basic Research Program of China (Grant No. 2012CB619304), the National Natural Science Foundation of China (Grant Nos. 51072007, 91021017, 11364030, and 11047018), and the Beijing Natural Science Foundation, China (Grant No. 1112007).

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摘要： The electronic structure and magnetic properties of the transition-metal (TM) atoms (Sc–Zn, Pt and Au) doped zigzag GaN single-walled nanotubes (NTs) are investigated using first-principles spin-polarized density functional calculations. Our results show that the bindings of all TM atoms are stable with the binding energy in the range of 6–16 eV. The Sc- and V-doped GaN NTs exhibit a nonmagnetic behavior. The GaN NTs doped with Ti, Mn, Ni, Cu and Pt are antiferromagnetic. On the contrary, the Cr-, Fe-, Co-, Zn- and Au-doped GaN NTs show the ferromagnetic characteristics. The Mn- and Co-doped GaN NTs induce the largest local moment of 4μB among these TM atoms. The local magnetic moment is dominated by the contribution from the substitutional TM atom and the N atoms bonded with it.

关键词: transition-metal atom doping, electronic structure, magnetic property, spin-polarized density-functional calculation

Abstract: The electronic structure and magnetic properties of the transition-metal (TM) atoms (Sc–Zn, Pt and Au) doped zigzag GaN single-walled nanotubes (NTs) are investigated using first-principles spin-polarized density functional calculations. Our results show that the bindings of all TM atoms are stable with the binding energy in the range of 6–16 eV. The Sc- and V-doped GaN NTs exhibit a nonmagnetic behavior. The GaN NTs doped with Ti, Mn, Ni, Cu and Pt are antiferromagnetic. On the contrary, the Cr-, Fe-, Co-, Zn- and Au-doped GaN NTs show the ferromagnetic characteristics. The Mn- and Co-doped GaN NTs induce the largest local moment of 4μB among these TM atoms. The local magnetic moment is dominated by the contribution from the substitutional TM atom and the N atoms bonded with it.

Key words: transition-metal atom doping, electronic structure, magnetic property, spin-polarized density-functional calculation

中图分类号:  (Electronic structure of nanoscale materials and related systems)

  • 73.22.-f
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)