Charge modulation of magnetization in X-doped MgO nanotube clusters (X=C,N) |
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| Institution: | 1. College of Science, Xian University of Science and Technology, Xian 710054, Shaanxi, PR China;2. Shaanxi Key Laboratory of Condensed Matter Structures and Properties, Northwestern Polytechnical University, Xian 710129, Shaanxi, PR China;1. Université de Nice Sophia-Antipolis, INLN, CNRS, 06560 Valbonne, France;2. Institut-Lorentz, Universiteit Leiden, P.O. Box 9506, 2300 RA Leiden, The Netherlands;3. Aix Marseille Université, CNRS, CPT, UMR 7332, 13288 Marseille, France;4. Université de Toulon, CNRS, CPT, UMR 7332, 83957 La Garde, France;1. Shahrekord University of medical Sciences, Shahrekord, Iran;2. Faculty of Advanced Sciences and Technologies, University of Isfahan, Isfahan, Iran;3. Mechanical Engineering Group, Shahrekord Branch, Islamic Azad University, Shahrekord, Iran;4. Physics Department, Shiraz University, Shiraz 71454, Iran;1. Key Laboratory of Modern Acoustics, Department of Physics, Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China;2. Department of Physics, Nanjing University, Nanjing 210093, China;3. Department of Physics, School of Science, Linyi University, Linyi 276005, China;4. Joint Center for Particle, Nuclear Physics and Cosmology, Nanjing 210093, China;5. State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, CAS, Beijing 100190, China;1. Department of Condensed Matter Physics, Weizmann Institute of Science, Rehovot 76100, Israel;2. Institute for Theoretical Physics, University of Leipzig, Vor dem Hospitaltore 1, D-04103 Leipzig, Germany;3. Department of Physics, Harvard University, Cambridge, MA 02138, USA |
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| Abstract: | First-principles calculations based on density functional theory are performed to study the magnetic and electronic properties of X-doped 8×7 MgO nanotube clusters (X=C, N). The N dopant easily occupies the O-site at the edge of MgO nanotube, embracing neutral or charged defect state, and induces notable magnetization in N-doped MgO tubular cluster. More important, this p-electron magnetization can be significantly modulated as the charged state of the defect changes. Regarding C doping, impurity atom readily substitute the Mg atom located at the edge of MgO nanotube to form neutral defect, and net magnetization is found to be zero. The calculated electron densities of states show that the O-site N doping at the edge greatly narrows or even destroys band-gap, while it enlarges somewhat for the Mg-site C doping at the edge. The results are likely to stimulate a promising class of materials for various applications ranging from spintronics to magneto-optics. |
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| Keywords: | 61 46 +w 61 72 -y 61 72 Ji 75 50 Dd 71 15 Mb Keywords: MgO nanotube Doping Charged defect Magnetization First-principle |
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