原子与分子物理学报2013，Vol.30Issue(3)：446-450,5.DOI:10.3969/j.issn.1000-0364.2013.03.018
过渡金属TM(V,Cr,Mn)掺杂ZnS的电子结构和磁性
Electronic structures and magnetic properties of transition metal M(V, Cr, Mn) doped in ZnS
摘要
Abstract
The electronic structures and magnetic properties of transition metal TM(V,Cr,Mn) doped in ZnS supercell system are studied using first-principles pseudo-potential plane wave method based on the density functional theory (DFT).The results show that the ZnS doped with V and Cr has a halfmetal nature,but the system containing Mn does not show such behavior.These magnetic moments mainly originate from the impurity 3d states.关键词
ZnS/掺杂/电子结构/磁性/第一性原理计算Key words
ZnS/ doping/electronic structure/ Magnetism/ First-principles calculations分类
化学化工引用本文复制引用
牛毅君,杨聚宝,焦照勇,沈克胜,张现周..过渡金属TM(V,Cr,Mn)掺杂ZnS的电子结构和磁性[J].原子与分子物理学报,2013,30(3):446-450,5.基金项目
教育部科学技术研究重点项目(212104) （212104）
河南省教育厅自然科学研究计划项目(2011A140010) （2011A140010）
