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| Mn掺杂锶铁氧体SrFe12O19电子结构及磁性的第一性原理研究 | |
| 引用本文： | 王中,查显弧,吴泽,黄庆,都时禹. Mn掺杂锶铁氧体SrFe12O19电子结构及磁性的第一性原理研究[J]. 无机材料学报, 2019, 34(10): 1047-1054. DOI: 10.15541/jim20190003 |
| 作者姓名： | 王中 查显弧 吴泽 黄庆 都时禹 |
| 作者单位： | 哈尔滨理工大学 材料科学与工程学院, 哈尔滨 150040 中国科学院 宁波材料技术与工程研究所, 先进能源材料工程实验室, 宁波 315210 |
| 基金项目： | 国家重点研发计划(2016YFB0700100) |
| 摘 要： | 为了揭示掺杂离子对具有磁铅石构型的锶铁氧体材料磁性能的影响, 本研究探讨了锶铁氧体及其锰掺杂体系的稳定构型及其磁结构。研究结果表明, 锶铁氧体为亚铁磁性, 与前期的研究结果相吻合。通过比较GGA和GGA+U计算方法, 发现U值的选取对体系的电子结构和原子磁矩有显著影响。当U值为3.7 eV时, 体系由金属性转变为自旋向上带隙为1.71 eV的半导体。原胞总磁矩为40 μB。对于Mn替换掺杂的SrFe12-xMnxO19体系, 通过不同占据位能量比较, 当单个Mn原子替换(x=0.5)时, Mn离子优先占据Fe (12k)位置; 而当两个Mn原子替换Fe原子(x=1.0)时, 两个Mn分别占据Fe (12k)和Fe (2a)位置。Mn掺杂对锶铁氧体的结构影响较小, 但对于体系的总磁矩和电子结构有较明显的影响。在Mn含量x=0.5和x=1.0时, 自旋向上带隙值分别降低到0.85和0.59 eV, 原胞的总磁矩为39和38 μB。本研究可为实验研究提供理论指导。 |
| 关 键 词： | 锶铁氧体 Mn掺杂 第一性原理 电子结构 磁矩 |
| 收稿时间： | 2018-12-29 |
| 修稿时间： | 2019-02-11 |
First-principles Study on Electronic and Magnetic Properties of Mn-doped Strontium Ferrite SrFe12O19 |
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| WANG Zhong,ZHA Xian-Hu,WU Ze,HUANG Qing,DU Shi-Yu. First-principles Study on Electronic and Magnetic Properties of Mn-doped Strontium Ferrite SrFe12O19[J]. Journal of Inorganic Materials, 2019, 34(10): 1047-1054. DOI: 10.15541/jim20190003 | |
| Authors: | WANG Zhong ZHA Xian-Hu WU Ze HUANG Qing DU Shi-Yu |
| Affiliation: | School of Material Science and Engineering, Harbin University of Science and Technology, Harbin 150040, China Engineering Laboratory of Advanced Energy Material, Material Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Science, Ningbo 315201, China |
| Abstract: | To reveal influence of doping ions on the magnetic properties of strontium ferrite materials with magnetoplumbite configurations, we studied the stable configurations and magnetic structures of strontium ferrite with and without manganese doping. The results show that the strontium ferrite is ferrimagnetic, which is consistent with the previous reports. Comparing the GGA and GGA+U approaches, the U value exhibits a significant impact on the electronic structures and atomic magnetic moments. When 3.7 eV is adopted for U value, the system changed from a metal to a semiconductor with a spin up band gap of 1.71 eV. The total magnetic moment of the pure strontium ferrite is 40 μB. For the SrFe12-xMnxO19 system, the site preference of Mn substituting Fe is investigated with x=0.5 and x=1.0. When x = 0.5, the single doping Mn atom preferentially occupies the Fe (12k) site. For x=1.0, the two Mn atoms preferentially occupy the Fe (12k) and Fe (2a) sites, respectively. Doping Mn has little impact on the lattice structure of strontium ferrite, but have a significant effect on the total magnetic moments and electronic structures. When x=0.5 and x=1.0, the band gap values for spin up electrons reduced to 0.85 and 0.49 eV, and the total magnetic moments reduced to 39 and 38 μB, respectively. This study may provide a theoretical foundation for future experimental studies. |
| Keywords: | SrFe12O19 Mn-doped the first principles electronic structure magnetic moment |
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