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Electronic structure and magnetic properties of (Mn, N)-codoped ZnO |
| Wang Qian-Jin (王前进)a, Wang Jin-Bin (王金斌)b, Zhong Xiang-Li (钟向丽)b, Tan Qiu-Hong (谭秋红)a, Liu Ying-Kai (刘应开)a |
a College of Physics and Electronic Information, Yunnan Normal University, Kunming 650500, China;
b Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105, China |
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Abstract The electronic structures and magnetic properties of (Mn, N)-codoped ZnO are investigated by using the first-principles calculations. In the ferromagnetic state, as N substitutes for the intermediate O atom of the nearest neighboring Mn ions, about 0.5 electron per Mn2+ ion transfers to the N2- ion, which leads to the high-state Mn ions (close to +2.5) and trivalent N3- ions. In an antiferromagnetic state, one electron transfers to the N2- ion from the downspin Mn2+ ion, while no electron transfer occurs for the upspin Mn2+ ion. The (Mn, N)-codoped ZnO system shows ferromagnetism, which is attributed to the hybridization between Mn 3d and N 2p orbitals.
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Received: 17 April 2014
Revised: 10 July 2014
Accepted manuscript online:
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PACS:
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31.15.E
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(Density-functional theory)
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71.55.Gs
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(II-VI semiconductors)
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75.30.Hx
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(Magnetic impurity interactions)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11304273, 10764005, 11164034, 11072208, and 11032010), the Yunnan Provincial Natural Science Foundation, China (Grant No. 2010DC053), and the Scientific Research Foundation for Ph. D. Student of Yunnan Normal University. |
Corresponding Authors:
Wang Jin-Bin
E-mail: jbwang@xtu.edu.cn
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Cite this article:
Wang Qian-Jin (王前进), Wang Jin-Bin (王金斌), Zhong Xiang-Li (钟向丽), Tan Qiu-Hong (谭秋红), Liu Ying-Kai (刘应开) Electronic structure and magnetic properties of (Mn, N)-codoped ZnO 2014 Chin. Phys. B 23 123101
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