| 缺陷TiO2中铁磁性的第一性原理计算 |
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| 引用本文： | 宗兆存,张存喜,钦小平.缺陷TiO2中铁磁性的第一性原理计算[J].计算物理,2016,33(4):477-482. |
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| 作者姓名： | 宗兆存 张存喜 钦小平 |
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| 作者单位： | 1. 浙江海洋大学 数理与信息学院, 浙江 舟山 316022;2. 浙江省海洋大数据挖掘与应用重点实验室, 浙江 舟山 316022 |
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| 基金项目： | 国家自然科学基金(11305141,11204271,11104248);浙江省教育厅科研基金(Y201225155)资助项目 |
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| 摘 要： | 计算钛空位（VTi）和氧空位（VO）共存情况下未掺杂金红石TiO2的铁磁性.发现VO可以产生局域磁矩，由它引起的自旋极化比VTi引起的更加局域，导致VO之间的铁磁耦合作用弱于VTi之间的铁磁耦合作用.VTi之间的铁磁耦合在引入VO之后进一步加强.VO引入的电子调制两个分离的VTi之间的长程铁磁耦合.加入VTi之后，两个VO的磁矩猝灭，当VO的数量多于VTi的数量二倍时，VO会对磁矩有贡献.结果与实验发现的VO可以提高铁磁有序，并且总的磁矩会随着VO数量的增多而增加的结果符合很好.
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| 关 键 词： | 未掺杂TiO2 钛空位 氧空位 铁磁性 |
| 收稿时间： | 2015-08-20 |
| 修稿时间： | 2015-11-11 |
Ferromagnetism in Defective TiO2: First-principles Calculations |
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| ZONG Zhaocun;ZHANG Cunxi;QIN Xiaoping.Ferromagnetism in Defective TiO2: First-principles Calculations[J].Chinese Journal of Computational Physics,2016,33(4):477-482. |
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| Authors: | ZONG Zhaocun;ZHANG Cunxi;QIN Xiaoping |
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| Institution: | 1. College of Mathematics, Physics and Information Science, Zhejiang Ocean University, Zhoushan, Zhejiang 316022, China;2. Key Laboratory of Oceanographic Big Data Mining & Application of Zhejiang Province, Zhoushan, Zhejiang 316022, China |
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| Abstract: | Coexistence of Ti vacancies and O vacancies is calculated to study ferromagnetic ordering in undoped rutile TiO2. It shows that O vacancy (VO) favors magnetic state in undoped TiO2. Spin polarization induced by VO is more localized than that induced by VTi, which is the reason that FM coupling of two VO is weaker than that of two VTi . FM coupling of two VTi is strengthened as VO is introduced. Long-range FM coupling between two separate VTi is mediated by electrons introduced by VO. Magnetic moments induced by two VO quenched as VTi is introduced. VO contributes magnetic moment only if the number of VO is more than twice that of VTi. It is in quantitative agreement with experimental results that VO can promote ferromagnetic ordering, and magnetic moment increase with increase of the number of VO. |
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| Keywords: | undoped TiO2 Ti vacancy O vacancy ferromagnetism |
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