| 阳离子空位和吸附氧的协同作用对Na0.5Bi0.5TiO3(100)表面磁性影响的第一性原理研究 |
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| 引用本文： | 鞠林,戴瑛,徐同帅,张雍家,孙礼.阳离子空位和吸附氧的协同作用对Na0.5Bi0.5TiO3(100)表面磁性影响的第一性原理研究[J].化学物理学报,2018,31(2):177-183. |
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| 作者姓名： | 鞠林 戴瑛 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;山东大学物理学院, 济南 250100,山东大学物理学院, 济南 250100,安阳师范学院物理与电气工程学院, 安阳 455000,太原理工大学新型传感器与智能控制教育部重点实验室, 太原 030024,太原理工大学新型传感器与智能控制教育部重点实验室, 太原 030024 |
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| 基金项目： | This work was supported by the National Natural Science Foundation of China (No.11547176, No.11704006) and Henan College Key Research Project (No.15A140017). |
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| 摘 要： |
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| 收稿时间： | 2017/8/26 0:00:00 |
| 修稿时间： | 2017/11/30 0:00:00 |
Combination Effect of Cation Vacancies and O2 Adsorption on Ferromagnetism of Na0.5Bi0.5TiO3(100) Surface: ab initio Study |
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| Lin Ju,Ying Dai,Tong-shuai Xu,Yong-jia Zhang and Li Sun.Combination Effect of Cation Vacancies and O2 Adsorption on Ferromagnetism of Na0.5Bi0.5TiO3(100) Surface: ab initio Study[J].Chinese Journal of Chemical Physics,2018,31(2):177-183. |
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| Authors: | Lin Ju Ying Dai 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, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China,School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China,School of Physics and Electric Engineering, Anyang Normal University, Anyang 455000, China,Key Lab of Advanced Transducers and Intelligent Control System, Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, China and Key Lab of Advanced Transducers and Intelligent Control System, Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, China |
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| Abstract: | The combination effect of cation vacancies and O2 adsorption on ferromagnetism of Na0.5Bi0.5TiO3(100) surface is studied by using density functional theory.An ideal Na0.5Bi0.5TiO3(100) surface is non-magnetic and the cation vacancy could induce the magnetism.By comparing the formation energies for Na,Bi and Ti vacancy,the Na vacancy is more stable than the others.Therefore,we focus on the configuration and electric structure for the system of O2 molecule adsorption on the Na0.5Bi0.5TiO3(100) surface with a Na vacancy.Among the five physisorption configurations we considered,the most likely adsorption position is Na vacancy.The O2 adsorption enhances the magnetism of the system.The contribution of spin polarization is mainly from the O 2p orbitals.The characteristics of exchange coupling are also calculated,which show that the ferromagnetic coupling is favorable.Compared with the previous calculation results,our calculations could explain the room-temperature ferromagnetism of Na0.5Bi0.5TiO3 nanocrytalline powders more reasonably,because of taking into account adsorbed oxygen and cation vacancies.Moreover,our results also show that adsorption of O2 molecule as well as introduction of cation vacancies may be a promising approach to improve multiferroic materials. |
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| Keywords: | O2 adsorption Cation vacancies Ferromagnetism First-principles calculation |
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