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引用本文格式: Chen Hong-Xia. Researches on magnetism of C-doped ZnO nanowires [J]. J. At. Mol. Phys., 2019, 36: 432 (in Chinese) [陈红霞. C掺杂ZnO纳米线的磁性研究 [J]. 原子与分子物理学报, 2019, 36: 432]
 
C掺杂ZnO纳米线的磁性研究
Researches on magnetism of C-doped ZnO nanowires
摘要点击 163  全文点击 48  投稿时间:2018-05-01  修订日期:2018-05-25
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DOI编号   
中文关键词   掺杂  纳米线  电子性质  磁性质  密度泛函理论
英文关键词   Doping  Nanowire  Electronic property  Magnetic property  Density functional
基金项目   国家自然科学基金
作者单位E-mail
陈红霞 盐城师范学院 13961948017@163.com 
中文摘要
    运用第一性原理方法研究了C掺杂ZnO纳米线的电子性质和磁性质。研究发现C原子趋于替代纳米线表面的O原子。所有掺杂纳米线显示了半导体特性。纳米线的总磁矩主要来源于C原子2p轨道的贡献。由于杂化,相邻的Zn原子和O原子也产生了少量自旋。在超原胞内,C、Zn和O原子磁矩平行排列,表明它们之间是铁磁耦合。铁磁态和反铁磁态的能量差达到了186meV,表明C掺杂ZnO纳米线可能存在室温铁磁性,在自旋电子学领域有很大应用前景。
英文摘要
    The electronic and magnetic properties of ZnO nanowires doped with C atom are studied in terms of the first-principle calculation. The result shows that C atom prefers to the surface position. All of the doped nanowires show semiconductor character. The magnetic moments are mainly contributed by the C-2p orbital. Due to the hybridization interaction,a small magnetic moment is also induced in nearest neighboring Zn and O atoms. The magnetic moments of the C, Zn, and O atoms in the super cell have the same direction, indicating ferromagnetic coupling between them. The large energy difference between the ferromagnetic and antierromagnetic states implies room-temperature ferromagnetism for C-doped ZnO nanowires, which has great potential in spintronic devices.

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