Structural, electronic and magnetic properties of the 3d transition metal-doped GaN nanotubes |
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| Authors: | Guo-Xiang Chen Yan Zhang Jian-Min Zhang Ke-Wei Xu |
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| Institution: | a College of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi, PR Chinab School of Science, Xian Shiyou University, Xian 710065, Shaanxi, PR Chinac Laboratoire SPMS, École Centrale Paris, CNRS UMR 8580, 92295 Châtenay-Malabry Cedex, Franced The Institute of Telecommunication Engineering of the Air Force Engineering University, Xian 710077, Shaanxi, PR Chinae State Key Laboratory for Mechanical Behavior of Materials, Xian Jiaotong University, Xian 710049, Shaanxi, PR China |
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| Abstract: | We have performed first-principles calculations on the structural, electronic and magnetic properties of seven different 3d transition-metal (TM) impurity (V, Cr, Mn, Fe, Co, Ni and Cu) doped armchair (5,0) and zigzag (8,0) gallium nitride nanotubes (GaNNTs). The results show that there is distortion around 3d TM impurities with respect to the pristine GaNNTs for 3d TM-doped (5,5) and (8,0) GaNNTs. The change of total magnetic moment follows Hund’s rule for 3d TM-doped (5,5) and (8,0) GaNNTs, respectively. The total density of states (DOS) indicates that Cr-, Mn-, Fe- and Ni-doped (5,5) GaNNTs as well as Cr-, Mn-, Ni- and Cu-doped (8,0) GaNNTs are all half-metals with 100% spin polarization. The study suggests that such TM-doped nanotubes may be useful in spintronics and nanomagnets. |
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| Keywords: | A GaN nanotubes A Transition-metal atoms C Impurities in semiconductors E Density functional theory |
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