| 过渡金属掺杂在Na0.5Bi0.5TiO3体系中诱导产生磁性的第一性原理研究 |
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| 引用本文： | 鞠林,徐同帅,张雍家,孙礼.过渡金属掺杂在Na0.5Bi0.5TiO3体系中诱导产生磁性的第一性原理研究[J].化学物理学报,2016,29(4):462-466. |
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| 作者姓名： | 鞠林 徐同帅 张雍家 孙礼 |
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| 作者单位： | 安阳师范学院物理与电气工程学院, 安阳 455000,安阳师范学院物理与电气工程学院, 安阳 455000,太原理工大学物理系, 太原 030024,太原理工大学物理系, 太原 030024 |
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| 基金项目： | This work was supported by National Natural Science Foundation of China (No.11547176) and Henan College Key Research Project (No.15A140017). |
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| 摘 要： | The origins of magnetism in transition-metal doped Na0.5Bi0.5TiO3 system are investigated by ab initio calculations. The calculated results indicate that a transition-metal atom substitution for a Ti atom produces magnetic moments, which are due to the spin-polarization of transition-metal 3d electrons. The characteristics of exchange coupling are also calculated, which shows that in Cr-/Mn-/Fe-/Co-doped Na0.5Bi0.5TiO3 system, the antiferromagnetic coupling is favorable. The results can successfully explain the experimental phenomenon that, in Mn-/Fe-doped Na0.5Bi0.5TiO3 system, the ferromagnetism disappears at low temperature and the paramagnetic component becomes stronger with the increase of doping concentration of Mn/Fe/Co ions. Unexpectedly, we find the Na0.5Bi0.5Ti0.67V0.33iO3 system with ferromagnetic coupling is favorable and produces a magnetic moment of 2.00 μB, which indicates that low temperature ferromagnetism materials could be made by introducing V atoms in Na0.5Bi0.5TiO3. This may be a new way to produce low temperature multiferroic materials.
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| 关 键 词： | 过渡金属 掺杂 磁性 第一性原理计算 |
| 收稿时间： | 2/2/2016 12:00:00 AM |
| 修稿时间： | 5/4/2016 12:00:00 AM |
First-Principles Study of Magnetism in Transition Metal Doped Na0.5Bi0.5TiO3 System |
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| Lin Ju,Tong-shuai Xu,Yong-jia Zhang and Li Sun.First-Principles Study of Magnetism in Transition Metal Doped Na0.5Bi0.5TiO3 System[J].Chinese Journal of Chemical Physics,2016,29(4):462-466. |
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| Authors: | Lin Ju Tong-shuai Xu Yong-jia Zhang and Li Sun |
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| Institution: | School of Physics and Electric Engineering, Anyang Normal University, Anyang 455000, China,School of Physics and Electric Engineering, Anyang Normal University, Anyang 455000, China,Department of Physics, Taiyuan University of Technology, Taiyuan 030024, China and Department of Physics, Taiyuan University of Technology, Taiyuan 030024, China |
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| Abstract: | |
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| Keywords: | Transition-metal atom Substitution Magnetic moment First-principles calculation |
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