| Ferromagnetism in ZnO with（Mn,Li） codoping |
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| 引用本文： | 马世甲,芦鹏飞,俞重远,赵龙,李琼瑶,武成洁,丁路.Ferromagnetism in ZnO with（Mn,Li） codoping[J].中国物理 B,2013,22(3):37102-037102. |
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| 作者姓名： | 马世甲 芦鹏飞 俞重远 赵龙 李琼瑶 武成洁 丁路 |
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| 作者单位： | State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No. 61102024);the Fundamental Research Funds for the Central Universities of China (Grant No. 2012RC0401);BUPT Excellent Ph.D. Students Foundation,China (Grant No. CX201114) |
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| 摘 要： | First-principles calculations were performed to investigate the magnetic properties of Zn(Mn,Li)O based on the Perdew-Burke-Ernzerhof form of generalized gradient approximation. Antiferromagnetic (AFM) ordering is the ground state in Mn-doped ZnO system without the codopant of Li, while seven different geometrical configurations of Zn(Mn,Li)O prefer stable ferromagnetic (FM) ordering. We found that dopant Li can effectively change the magnetic coupling in the ZnMnO system. The Curie temperature (TC) of FM ordering depends on the geometric configuration, and the highest TC is about 1388 K. The FM stabilization is greatly affected by Mn-Mn distance rather than by the position of dopant Li. We propose that dopant Li mediates FM coupling through a double exchange interaction or an RKKY interaction when Li is located, respectively, near or far from Mn ions.
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| 关 键 词： | 共掺杂 锰离子 氧化锌 铁磁性 广义梯度近似 锂 Mn掺杂 几何构型 |
| 收稿时间： | 2012-04-19 |
Ferromagnetism in ZnO with (Mn,Li) codoping |
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| Ma Shi-Jia,Lu Peng-Fei,Yu Zhong-Yuan,Zhao Long,Li Qiong-Yao,Wu Cheng-Jie,Ding Lu.Ferromagnetism in ZnO with (Mn,Li) codoping[J].Chinese Physics B,2013,22(3):37102-037102. |
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| Authors: | Ma Shi-Jia Lu Peng-Fei Yu Zhong-Yuan Zhao Long Li Qiong-Yao Wu Cheng-Jie Ding Lu |
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| Affiliation: | State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, China |
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| Abstract: | First-principles calculations were performed to investigate the magnetic properties of Zn(Mn,Li)O based on the Perdew–Burke–Ernzerhof form of generalized gradient approximation. Antiferromagnetic (AFM) ordering is the ground state in Mn-doped ZnO system without the codopant of Li, while seven different geometrical configurations of Zn(Mn,Li)O prefer stable ferromagnetic (FM) ordering. We found that dopant Li can effectively change the magnetic coupling in the ZnMnO system. The Curie temperature (TC) of FM ordering depends on the geometric configuration, and the highest TC is about 1388 K. The FM stabilization is greatly affected by Mn–Mn distance rather than by the position of dopant Li. We propose that dopant Li mediates FM coupling through a double exchange interaction or an RKKY interaction when Li is located, respectively, near or far from Mn ions. |
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| Keywords: | density functional theory ferromagnetism Curie temperature |
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