Mn掺杂(ZnTe)_(12)团簇结构和磁性质  

Structures and magnetic properties of Mn-doped(ZnTe)_(12) cluster

作　　者：谢建明 汪恒 刘成林 

机构地区：[1]盐城师范学院新能源与电子工程学院,盐城224002

出　　处：《四川大学学报（自然科学版）》2018年第1期129-134,共6页Journal of Sichuan University(Natural Science Edition)

基　　金：国家自然科学基金(11247235;11404279;11547263);江苏省青蓝工程(QLP)

摘　　要：本文采用第一性原理密度泛函理论系统地研究了Mn原子单掺杂和双掺杂(ZnTe)12团簇的结构和磁性质.我们考虑了两种掺杂方式:替代掺杂和间隙掺杂.首先比较了各种掺杂团簇的稳定性.结果表明,对于单掺杂,替代掺杂团簇是最稳定结构,而对于双掺杂,间隙掺杂团簇是最稳定结构.在结构优化的基础上,对掺杂团簇又进行了磁性计算.团簇磁矩主要来自Mn-3d态的贡献,4s和4p态也贡献了一小部分磁矩.由于轨道杂化,相邻的Zn和Te原子上也产生少量自旋.The structural and magnetic properties of Mn atom monodoped and bidoped （ZnTe）12 clusters have been studied in term of a first-principles method. Substitutional and interstitial dopings are consid- ered. The substitutional isomers are found to be most favorable for monodoped clusters, while the inter- stitial isomers are found to be most favorable for bidoped clusters. The magnetic moments are mainly contributed by the 3d component of Mn atom, the 4s and 4p orbitals also have some contributions. Due to the hybridization interaction, a small magnetic moment is also induced in nearest neighboring Te and Zn atoms.

关 键 词：团簇 掺杂 密度泛函理论 

分 类 号：O469[理学—凝聚态物理]