Half-metallic ferromagnetism in Ag-doped ZnO: An ab initio study |
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| Institution: | 1. Department of Mathematics and Physics, Xiamen University of Technology, Xiamen 361024, China;2. Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005, China;3. School of Science, Jimei University, Xiamen 361021, China;4. Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China;1. Department of Physics, Hakim Sabzevari University, Sabzevar, Iran;2. Center for Computational Materials Science, University of Malakand, Chakdara, Dir Lower, Pakistan;3. Department of Physics, Gomal University, Dera Ismail Khan, Pakistan;4. Department of Physics, Dicle University, Diyarbakir, Turkey;1. College of Nuclear Science and Engineering, East China University of Technology, Nanchang, 330013, China;2. Center for Computational Materials Science, Department of Physics, University of Malakand, Chakdara, Pakistan;3. Department of Physics, College of Science, King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia;4. Department of Physics, College of Science, University of Bisha, Bisha, 61922, P.O. Box 551, Saudi Arabia;5. Department of Chemistry, College of Science, King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia;1. Department of Applied Physics, Institute of Advanced Materials Physics, Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300072, People''s Republic of China;2. Tianjin University Analysis Centre, Tianjin University, Tianjin 300072, People''s Republic of China;1. Vocational High School, Department of Electric and Energy, A?r? ?brahim Çeçen University, A?r?, Turkey;2. Central Application and Research Laboratory (MERLAB), A?r? ?brahim Çeçen University, A?r?, Turkey;3. Pasinler Vocational School, Departments of Electronics and Automation, Atatürk University, Erzurum, Turkey;4. Eastern Anatolian High Technology Applications and Research Center (DAYTAM),Atatürk University, Erzurum, Turkey;1. State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, PR China;2. University of the Chinese Academy of Sciences, Beijing 100049, PR China;3. State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, PR China |
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| Abstract: | The spin-resolved electronic structures of ZnO doped with 6.25% Ag have been studied with the first-principles calculations based on the spin density functional theory. The substitutional Ag impurities and their nearest neighbor O atoms are shown to be in a spin polarized state with a global magnetization of 1.0μB. Ag-doped ZnO is in a ferromagnetic ground state which can be explained by Zener's double exchange mechanism. Furthermore, band structure calculations show a half-metallic behavior of the Ag-doped ZnO. These results indicate that Ag-doped ZnO shows promise as a dilute magnetic semiconductor free of magnetic precipitation and may find applications in the field of spintronics. |
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