First principles study the ferromagnetic properties and electronic structure of boron doped ZnSe |
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| Authors: | SW Fan LJ Ding ZL Wang KL Yao |
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| Institution: | 1. Department of Physics, China Three Gorges University, Yichang 443002, PR China;2. School of Physics, Huazhong University of Science and Technology, Wuhan 430074, PR China;3. International Center of Materials Physics, Chinese Academy of Science, Shenyang 110015, PR China;1. Laboratory of Eco-Materials and Sustainable Technology, The Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Urumqi, Xinjiang 830011, PR China;2. State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, PR China;3. Theoretical Physics Division (TPD), PINSTECH, P.O. Nilore, Islamabad, Pakistan;4. Ningbo Institute of Materials Technology & Engineering, Chinese Academy of Sciences, Ningbo, Zhejiang 315201, PR China;5. Research Centre of Materials Science, School of Material Science and Engineering, Beijing Institute of Technology, Beijing 10081, PR China;1. L.V. Kirensky Institute of Physics, Siberian Branch of Russian Academy of Science, 660036 Krasnoyarsk, Russia;2. M.V. Reshetnev Siberian State Aerospace University, 660014 Krasnoyarsk, Russia;1. Nanochemistry Laboratory, Department of Chemistry, Jamia Millia Islamia, New Delhi 110025, India;2. Department of Physics and Astronomy, Rowan University, 201 Mullica Hill Road, Glassboro, NJ 08028, USA;1. Department of Physics, Faculty of Engineering and Technology (ITER), Siksha ‘O’ Anusandhan Deemed to be University, Khandagiri Square, Bhubaneswar 751030, Odisha, India;2. Department of Physics, College of Basic Science and Humanities, Odisha University of Agriculture and Technology, Bhubaneswar 751003, Odisha, India;1. Department of Chemistry, Faculty of Science and Education, Taif University, P.O. Box 888, Postal Code: 5700, Saudi Arabia;2. Department of Chemistry, Faculty of Science and Technology, Al-Neelain University, P.O. Box 12702, Khartoum, Sudan;3. School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan 430074, PR China;1. Physics Department, Faculty of Science, University of Hail, Saudi Arabia;2. Faculté des Sciences de Tunis, Universite de Tunis El Manar, Tunis, Tunisia;3. Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2, Canada;4. On leave from Laboratoire de Physique Quantique, Faculté des Sciences de Monastir, 5019 Monastir, Tunisia |
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| Abstract: | Using the full-potential linearized augmented plane wave method with generalized gradient approximation, the magnetic properties and the electronic structure of the boron-doped ZnSe (zinc blende phase) are investigated. Spin polarization calculations show the magnetic moment of the 64-atoms supercell containing one BSe (BZn) is 3.00 (0.015) μB. The density of states indicates the magnetic moments of the BSe doped configuration mainly come from the doped boron atoms and a few from its neighboring zinc atoms. The ferromagnetic and antiferromagnetic calculations for several doped configurations suggest BSe could induce stable ferromagnetic ground state in ZnSe hosts and ferromagnetic couplings exist between the doped boron atoms. Electronic structures show that BSe is p-type ferromagnetic semiconductor and hole-mediated double exchange is responsible for the ferromagnetism, while the BZn doped configuration is n-type semiconductor. Relative shallow acceptor and donor levels indicate boron-doped ZnSe is ionized easily at working temperatures. |
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