First-principles study on the origin of ferromagnetism in n-type Cu-doped ZnO |
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| Authors: | DQ Fang Abir De Sarkar RQ Zhang |
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| Affiliation: | 1. School of Science, Xi''an Jiaotong University, Xi''an 710049, China;2. Nano-organic Photoelectronic Laboratory, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100101, China;3. Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, China;1. Beijing Key Laboratory of Space-ground Interconnection and Convergence, Beijing University of Posts and Telecommunications, Beijing 100876, China;2. School of Optoelectronics, Beijing Institute of Technology, Beijing 100081, China;3. Key Laboratory of Trustworthy Distributed Computing and Service, Ministry of Education, Beijing University of Posts and Telecommunications, Beijing 100876, China;1. Istituto Nazionale di Ottica, Largo E. Fermi 6, 50125 Firenze, Italy;2. Department of Physics, School of Science, Faculty of Science and Science Education, Sulaimani University, Sulaimani, Iraq;3. Department of Physics, College of Science, Baghdad, Iraq;1. Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS-Université de Bourgogne, 9 avenue Alain Savary, BP 47870, 21078 Dijon Cedex, France;2. FEMTO-ST/Optics department, UMR 6174 CNRS-University of Franche-Comté, 16 route de Gray, 25030 Besançon Cedex, France;3. Dipartimento di Ingegneria dell’Informazione, Università degli Studi di Brescia, via Branze 38, 25123 Brescia, Italy |
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| Abstract: | Based on the density functional calculations with the GGA+U correction, we elucidate the origin of the experimentally reported ferromagnetism in n-type Cu-doped ZnO. Pure Cu-doped ZnO shows the unoccupied 3d states in the gap introduced by Cu, resulting in the insulating ground state and weak magnetic exchange interactions, in contrast to the half-metallic ground state and high ferromagnetic stability predicted by the calculations without U correction. However, the electron traps induced by Cu in n-type Cu-doped ZnO may lead to the partial occupancy of the Cu gap states, which stabilize the ferromagnetic ordering between two Cu atoms. |
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