ZnS(111)表面掺杂Mn的电子结构和磁性的第一性原理研究
First-Principles Study of Structural, Electronic, and Magnetic Properties of Mn-Doped ZnS(111) Surfaces
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摘要: 应用基于密度泛函理论的第一性原理,研究Mn原子掺杂在ZnS(111)表面的电子结构和磁性.对于单原子的掺杂组态,替位表面第一层的Zn原子时体系形成能最低,说明该层是最稳定的掺杂位置.体系总磁矩取决于Mn原子的局域环境.而对于双掺杂组态,当Mn与Mn之间呈短程铁磁耦合作用时体系最稳定.这可由Mn原子和近邻S原子的p-d杂化作用解释.此时,体系的居里温度估算值为469 K,明显高于室温,具有理论指导意义.Mn原子和受主半导体之间的相互作用是自旋极化产生的主要原因.计算结果表明,该掺杂材料可以很好的用来制作稀磁半导体,具有良好的应用前景.Abstract: With first-principles method based on density functional theory, we studied structural, electronic, and magnetic properties of ZnS(111) surfaces monodoped and bidoped with Mn atoms. In monodoped configuration, the most energetically favorable location of Mn incorporated into ZnS(111) surfaces is in the first Zn atomic layer. Total magnetic moment depends on local structure of Mn atom. In bidoped configuration, short-range ferromagnetism can be explained with existence of strong p-d hybridization between Mn atom and its nearest neighboring S atoms. A Curie temperature of 469 K higher than room temperature is evaluated. Interaction between doping Mn atoms and host semiconductors is major reason for generation of spin polarization. It shows a prospecting prediction for further study of diluted magnetic semiconductors which may be useful in technological application.