原子与分子物理学报2018，Vol.35Issue(2)：228-232,5.DOI:10.3969/j.issn.1000-0364.2018.02.009
Ni掺杂 Ⅱ-Ⅵ 族团簇的稳定性和磁性质
Stabilities and magnetic properties of Ⅱ-Ⅵ group clusters doped with Ni
摘要
Abstract
The stabilities and magnetic properties of(ZnTe)12and(ZnSe)12clusters doped with one(mono-doped)and two(bidoped)Ni atoms have been studied in term of a first-principles method.Dopping Ni atoms enhance the stabilities of the clusters.The magnetic moments are mainly contributed by the 3d component of Ni atom,the 4s and 4p orbitals also have some contributions.Due to the hybridization interaction,a small magnetic moment is also induced in the nearest neighboring Se and Te atoms.The magnetic coupling between the two Ni atoms is short-ranged.Most importantly,two types of bidoped clusters all favor the ferromagnetic state,which has potential applications in nanoscale quantum devices.关键词
掺杂/团簇/磁性质/密度泛函理论Key words
Dopping/Cluster/Magnetic property/Density functional theory分类
数理科学引用本文复制引用
谢建明,陈红霞,刘卫卫,胡小艳..Ni掺杂 Ⅱ-Ⅵ 族团簇的稳定性和磁性质[J].原子与分子物理学报,2018,35(2):228-232,5.基金项目
国家自然科学基金(11247235,11404279,11547263,61504118) （11247235,11404279,11547263,61504118）
江苏省青蓝工程(QLP) （QLP）
