First principles study on the electronic structure and effect of vanadium doping of BN nanowires |
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| Authors: | K.H. He G. Zheng B. Kirtman Q.L. Chen X.C. Wang V. Timón G.F. Ji |
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| Affiliation: | 1. School of Mathematics and Physics & Faculty of Earth Science, China University of Geosciences, Wuhan 430074, PR China;2. Department of Chemistry and Biochemistry, University of California, Santa Barbara, CA 93106, United States;3. Instituto Andaluz de Ciencias de la Tierra (IACT-CSIC) C/Profesor Albareda 1, 18008 Granada, Spain;4. Laboratory for Shock Wave and Detonation Physics, China Academy of Engineering Physics, Mianyang 621900, PR China;1. State Key Laboratory of Material Processing and Die and Mould Technology and School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, Hubei, People’s Republic of China;2. School of Mathematics and Physics, China University of Geosciences (Wuhan), Wuhan 430074, Hubei, People’s Republic of China;3. State Key Laboratory of Digital Manufacturing Equipment and Technology and School of Mechanical Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, Hubei, People’s Republic of China;4. Department of Materials Science and Engineering, The University of Texas at Dallas, Richardson, TX 75080, USA;1. School of Mathematics and Physics, China University of Geosciences (Wuhan), Wuhan 430074, People''s Republic of China;2. No. 3 Department, Air Force Early Warning Academy, Wuhan 430019, People''s Republic of China;3. Institute of Material Modeling and Computational Physics, China University of Geosciences (Wuhan), Wuhan 430074, People''s Republic of China;1. Advanced Biomedical Imaging Research Center, Kobe University Graduate School of Medicine, Kobe, Hyogo, Japan;2. Division of Functional and Diagnostic Imaging Research, Department of Radiology, Kobe University Graduate School of Medicine, Kobe, Hyogo, Japan;3. Division of Radiology, Department of Radiology, Kobe University Graduate School of Medicine, Kobe, Hyogo, Japan;1. College of Mathematics and Physics, Bohai University, Jinzhou 121013, China;2. Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resources Inner Mongolia University of Science and Technology, Baotou 014010, China;3. School of Mathematics, Physics and Biological Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, China;4. State Key Laboratory of Metastable Materials Science & Technology and College of Science, Yanshan University, Qinhuangdao, Hebei 066004, China;5. Department of Physics, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China |
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| Abstract: | The electronic structure and effect of vanadium doping of BN nanowires are studied by first principles calculations. For the pure nanowires, it can be found that B atoms move inwards whereas N atoms move outwards, and BN nanowires have a constant band gap about 4.08 eV with larger diameter. The above-mentioned features are in agreement with those of BN nanotubes. We also find that the pure nanowires become more and more stable with increasing diameter. For V-doped BN nanowires, the V atoms move outwards, and the total energies of pair V-doped BN nanowires indicate that the ferromagnetic ground state, and the electronic structures show half-metallicity. The majority of total spin magnetic moments originate from V atoms, and B atoms which near dopant have a little contribution, while N atoms provide a little reverse magnetic moment. This study may be useful in spintronics and nanomagnets. |
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