| 过渡元素掺杂Fe3O4(001)表面磁电性能的理论研究 |
| Theoretical Study of the Magnetic and Electric Properties of Transition Elements Doped Fe3O4(001) Surface |
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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Fe3O4，Fe3O4（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Fe3O4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Fe3O4（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。 |
| 关键词: Fe3O4 密度泛函理论 电子结构 磁性能 表面能 |
| 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 |
| 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. |
| Keywords: Fe3O4 density functional theory electronic structures magnetic property surface energy |
| 投稿时间：2016-03-09 修订日期：2017-03-21 |
| 摘要点击次数: 1920 |
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| 赵中霞,任韧,任奕璟,周志立.过渡元素掺杂Fe3O4(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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