| 过渡元素掺杂Fe_3O_4(001)表面磁电性能的理论研究 |
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| 引用本文： | 赵中霞,任韧,任奕璟,周志立.过渡元素掺杂Fe_3O_4(001)表面磁电性能的理论研究[J].无机化学学报,2017,33(6):923-931. |
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| 作者姓名： | 赵中霞 任韧 任奕璟 周志立 |
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| 作者单位： | 西安交通大学理学院, 西安 710049,西安交通大学理学院, 西安 710049,西安交通大学理学院, 西安 710049,西安交通大学理学院, 西安 710049 |
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| 基金项目： | 国家自然科学基金（No.61574115，61681240392，10775111）和陕西省自然科学基金项目（No.2016JM1029），PAPD，CICAEET资助 |
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| 摘 要： | 采用基于密度泛函理论的第一性原理方法,计算Fe_3O_4,Fe_3O_4(001)表面以及过渡元素掺杂表面的电子结构和磁性。结果表明Fe_3O_4的半金属性主要来源于B位Fe离子,并且Fe的3d轨道发生强烈自旋极化;比较(001)表面不同终端A和B终端的表面能和电子结构,得出两种终端稳定性存在差异且A终端较稳定同时表现半金属性;由过渡元素V、Cr、Mn、Co、Cu和Zn取代Fe_3O_4(001)表面A终端A位Fe进行掺杂,形成的6种新表面结构都保持了半金属性。对比它们的表面能和磁矩,Mn掺杂的表面结构最稳定并且磁矩明显增大。
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| 关 键 词： | Fe3O4 密度泛函理论 电子结构 磁性能 表面能 |
| 收稿时间： | 2016/3/9 0:00:00 |
| 修稿时间： | 2017/3/21 0:00:00 |
Theoretical Study of the Magnetic and Electric Properties of Transition Elements Doped Fe3O4(001) Surface |
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| ZHAO Zhong-Xi,REN Ren,REN Yi-Jing and ZHOU Zhi-Li.Theoretical Study of the Magnetic and Electric Properties of Transition Elements Doped Fe3O4(001) Surface[J].Chinese Journal of Inorganic Chemistry,2017,33(6):923-931. |
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| Authors: | ZHAO Zhong-Xi REN Ren REN Yi-Jing and ZHOU Zhi-Li |
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| Institution: | School of Science, Xi''an Jiaotong University, Xi''an 710049, China,School of Science, Xi''an Jiaotong University, Xi''an 710049, China,School of Science, Xi''an Jiaotong University, Xi''an 710049, China and School of Science, Xi''an Jiaotong University, Xi''an 710049, China |
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| Abstract: | The electronic structures and magnetic properties of Fe3O4, Fe3O4(001) surface and transition elements -doped (001) surfaces were calculated based on the density functional theories. The results show that the half-metallicity of Fe3O4 is from Fe-ions on B-sites, and magnetic moment is from spin polarization of 3d-orbits.For the Fe3O4(001) surface, the A-layer termination is more stabilized with half-metal character. Fe-ions on A-sites of A-layer termination are substituted by doped V-ions, Cr-ions, Mn-ions, Co-ions, Cu-ions and Zn-ions so that the new surface structures are designed. All of them have half-metal character, and the Mn-doped surface is the most stabilized with greater magnetic moment. |
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| Keywords: | Fe3O4 density functional theory electronic structures magnetic property surface energy |
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