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Defect-induced ferromagnetism in rutile TiO2:A first-principles study |
Zhang Yong (张勇)a, Qi Yue-Ying (祁月盈)a, Hu Ya-Hua (胡亚华)a, Liang Pei (梁培)b |
a College of Mathematics, Physics, and Information Engineering, Jiaxing University, Jiaxing 314001, China; b College of Optical and Electronic Technology, China Jiliang University, Hangzhou 310018, China |
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Abstract Based on first-principles calculations, the electronic and magnetic properties of undoped and Li-doped rutile TiO2 have been studied. The results demonstrate that a cation vacancy can arouse ferromagnetism in TiO2 and the magnetic moment mainly comes from p orbitals of O atoms around the Ti vacancy. However, the Ti vacancy under normal conditions is very difficult to form due to its high formation energy. Our calculations indicate that Li-doped TiO2 can reduce the formation energy while keeping the magnetism. The large magnetization energy indicates that Li-doped TiO2 is a promising room-temperature diluted magnetic semiconductor.
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Received: 03 May 2013
Revised: 24 June 2013
Accepted manuscript online:
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PACS:
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Nr
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(Semiconductor compounds)
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75.90.+w
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(Other topics in magnetic properties and materials)
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Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11005049 and 61006051). |
Corresponding Authors:
Zhang Yong
E-mail: zhy10@hotmail.com
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Cite this article:
Zhang Yong (张勇), Qi Yue-Ying (祁月盈), Hu Ya-Hua (胡亚华), Liang Pei (梁培) Defect-induced ferromagnetism in rutile TiO2:A first-principles study 2013 Chin. Phys. B 22 127101
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