First principles study of the magnetism driven by cation defects in CeO2: the important role of O2p states |
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| Authors: | Lu Zhan-Sheng Ma Dong-Wei Zhang Jing Xu Guo-Liang Yang Zong-Xian |
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| Affiliation: | 1. College of Physics and Information Engineering and Henan Key Laboratory of Photovoltaic Materials, Henan Normal University, Xinxiang 453007, China;2. 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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| Keywords: | magnetism cation defect CeO2 density functional theory |
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