| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First principles study of the magnetism driven by cation defects in CeO2: the important role of O2p states |
| Lu Zhan-Sheng(路战胜)a), Ma Dong-Wei(马东伟)a), Zhang Jing(张静)b), Xu Guo-Liang(徐国亮)a), and Yang Zong-Xian(杨宗献)a)† |
a. College of Physics and Information Engineering and Henan Key Laboratory of Photovoltaic Materials, Henan Normal University, Xinxiang 453007, China;
b. School of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011, China |
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Abstract The magnetism driven by cation defects in undoped CeO2 bulk and thin films is studied by the density functional theory corrected for on-site Coulomb interactions (DFT+U) with U=5 eV for the Ce4f states and U=7 eV for the O2p states. It is found that the Ce vacancies can induce a magnetic moment of the ～4μB/supercell, which arises mainly from the 2p hole state of the nearest neighbouring O atom (～1μB on per oxygen) to the Ce vacancy. The effect of the methodology is investigated, indicating that U=7 eV for the O2p state is necessary to obtain the localized O2p hole state in defective ceria with cation vacancies.
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Received: 13 September 2011
Revised: 03 November 2011
Accepted manuscript online:
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PACS:
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75.70.-i
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(Magnetic properties of thin films, surfaces, and interfaces)
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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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75.47.Pq
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(Other materials)
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71.15.-m
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(Methods of electronic structure calculations)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11174070, 10947001, and 11004066), the Innovation Scientists and Technicians Troop Construction Projects of Henan Province, China (Grant No. 104200510014), and the Foundation for University Young Core Instructors of Henan Province, China (Grant No. 2009GGJS-044). |
Corresponding Authors:
Yang Zong-Xian,yzx@henannu.edu.cn
E-mail: yzx@henannu.edu.cn
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Cite this article:
Lu Zhan-Sheng(路战胜), Ma Dong-Wei(马东伟), Zhang Jing(张静), Xu Guo-Liang(徐国亮), and Yang Zong-Xian(杨宗献) First principles study of the magnetism driven by cation defects in CeO2: the important role of O2p states 2012 Chin. Phys. B 21 047505
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