| Mn掺杂(ZnSe)12团簇物性研究 |
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| 引用本文： | 谢建明,陈红霞,庄国策. Mn掺杂(ZnSe)12团簇物性研究[J]. 计算物理, 2018, 35(4): 481-486. DOI: 10.19596/j.cnki.1001-246x.7651 |
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| 作者姓名： | 谢建明 陈红霞 庄国策 |
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| 作者单位： | 盐城师范学院新能源与电子工程学院, 盐城 224000 |
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| 基金项目： | 国家自然科学基金（11247235，11404279，11547263，61504118）及江苏省青蓝工程（QLP）资助项目 |
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| 摘 要： | 采用密度泛函理论研究Mn原子单掺杂和双掺杂（ZnSe）12团簇的结构、电子性质和磁性质.考虑三种掺杂方式：替代掺杂，外掺杂和内掺杂.比较掺杂团簇的稳定性.结果表明：无论是单掺杂还是双掺杂，替代掺杂团簇是最稳定结构.在结构优化的基础上对掺杂团簇进行磁性计算.团簇磁矩主要来自Mn原子3d态的贡献，4s和4p态贡献了一小部分磁矩.由于轨道杂化，相邻的Zn和Se原子上产生少量自旋.研究发现：内双掺杂团簇是铁磁耦合，在纳米量子器件领域有潜在的应用价值.
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| 关 键 词： | 密度泛函理论 团簇 掺杂 稳定性 |
| 收稿时间： | 2017-03-09 |
| 修稿时间： | 2017-04-21 |
A study on Physical Properties of Mn-Doped (ZnSe)12 Clusters |
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| XIE Jianming,CHEN Hongxia,ZHUANG Guoce. A study on Physical Properties of Mn-Doped (ZnSe)12 Clusters[J]. Chinese Journal of Computational Physics, 2018, 35(4): 481-486. DOI: 10.19596/j.cnki.1001-246x.7651 |
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| Authors: | XIE Jianming CHEN Hongxia ZHUANG Guoce |
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| Affiliation: | College of New Energy and Electronic Engineering, Yancheng Teachers University, Yancheng 224000, China |
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| Abstract: | Structure, electronic and magnetic properties of (ZnSe)12 clusters doped with one or two Mn atoms were studied with a first-principles method. Substitutional, exohedral, and endohedral doping are considered. Substitutional isomers are found most favorable for both monodoped and bidoped clusters. Magnetic moment is mainly contributed by 3d component of Mn atom, while 4s and 4p orbitals also have certain contributions. Due to hybridization interaction, a small magnetic moment is induced in nearest neighboring Se and Zn atoms. We demonstrate that endohedral bidoped (ZnTe)12 clusters favor ferromagnetic state, which has potential applications in nanoscale quantum devices. |
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| Keywords: | density functional theory cluster doping stability |
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