计算物理 ›› 2012, Vol. 29 ›› Issue (2): 277-284.

• 论文 • 上一篇    下一篇

Mn掺杂ZnS(110)表面的电子结构和磁性

宋德王1, 牛原1, 肖黎鸥2, 李丹1   

  1. 1. 北京交通大学物理系, 北京 100044;
    2. 北京交通大学材料科学与工程研究所, 北京 100044
  • 收稿日期:2011-04-06 修回日期:2011-07-30 出版日期:2012-03-25 发布日期:2012-03-25
  • 作者简介:宋德王(1987-),男,硕士生,主要从事光电子材料与器件的研究,E-mail:songdewang1987@yahoo.com.cn
  • 基金资助:
    国家自然科学基金(60776039,604006005);北京市自然科学基金(3062016);北京交通大学基金资助项目

Structural,Electronic,and Magnetic Properties of Mn-doped ZnS (110) Surfaces:First-principles Study

SONG Dewang1, NIU Yuan1, XIAO Liou2, LI Dan1   

  1. 1. Department of Physics, Beijing Jiaotong University, Beijing 100044, China;
    2. Institute of Materials Science and Engineering, Beijing Jiaotong University, Beijing 100044, China
  • Received:2011-04-06 Revised:2011-07-30 Online:2012-03-25 Published:2012-03-25

摘要: 采用基于密度泛函理论的第-性原理方法,研究Mn掺杂ZnS(110)表面的电子结构和磁性.计算分析不同掺杂组态的几何参数、形成能、磁矩、电子态密度以及电荷密度.结果表明:单个Mn原子掺杂,替位于表面第二层的Zn原子时体系形成能最低,说明该层是最稳定的掺杂位置.对于两个Mn原子的掺杂,当Mn与Mn之间呈反铁磁耦合时体系最稳定.体系的总磁矩和自由Mn原子的磁矩差别很小,但是Mn原子的局域磁矩却依赖于Mn原子的3d态和近邻S原子的3p态的杂化作用,即受周围S原子环境的变化影响较大.此外,分析电荷密度图得出Mn原子替换Zn原子后与S原子形成了更强的共价键.

关键词: ZnS(110)表面, Mn掺杂, 第-性原理, 稀磁半导体

Abstract: Structural,electronic,and magnetic properties of Mn-doped ZnS (110) surfaces are investigated with first-principles method.Geometric parameters,formation energies,magnetic moments,density of states,and electron charge densities are studied.It shows that the lowest formation energy is as a Mn atom doped into the second layer,which indicates that this layer is more stable for Mn-doping.For bidoped case,the most stable configuration is an antiferromagnetic state of two Mn atoms.Total magnetic moments is equal to that of a free Mn atom.The local magnetic moment of Mn atom depends on a hybridization of Mn 3d state and its neighboring S 3p state,that is to say,magnetic moment changes as environment of S atoms alters.Furthermore,electron charge density shows that intensity of covalent bond between Mn and S atoms is greater than that between Zn and S atoms.

Key words: ZnS (110)surface, Mn-doping, first-principles, diluted magnetic semiconductor

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