四川大学学报（自然科学版）2018，Vol.55Issue(3)：537-542,6.DOI:10.3969/j.issn.0490-6756.2018.03.020
钒掺杂碲化锌团簇结构和磁性质
Structure and magnetic properties of V-doped ZnTe clusters
摘要
Abstract
The structural and magnetic properties of (ZnTe)12 clusters doped with one (monodoped) and two (bidoped) V atoms have been studied in term of a first-principles method .The substitutional ,exo-hedral and endohedral dopings are considered .The exohedral isomers are found to be most favorable for both monodoped and bidoped clusters .The magnetic moments are mainly contributed by the 3d compo-nent of V atom ,the 4s and 4p orbitals also have some contributions .Due to the hybridization interac-tion ,a small magnetic moment is also induced in nearest neighboring Te and Zn atoms .The magnetic coupling between the two V atoms is short-ranged .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
陈红霞,庄国策..钒掺杂碲化锌团簇结构和磁性质[J].四川大学学报（自然科学版）,2018,55(3):537-542,6.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）
