四川大学学报（自然科学版）2018，Vol.55Issue(1)：129-134,6.DOI:10.3969/j.issn.0490-6756.2018.01.021
Mn掺杂(ZnTe)12团簇结构和磁性质
Structures and magnetic properties of Mn-doped (ZnTe)12 cluster
摘要
Abstract
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Key words
Cluster/Doped/Density functional theory分类
数理科学引用本文复制引用
谢建明,汪恒,刘成林..Mn掺杂(ZnTe)12团簇结构和磁性质[J].四川大学学报（自然科学版）,2018,55(1):129-134,6.基金项目
国家自然科学基金(11247235,11404279,11547263) （11247235,11404279,11547263）
江苏省青蓝工程(QLP) （QLP）
