Fe掺杂ZnSe团簇结构和磁性质  

Structure and magnetic properties of Fe-doped ZnSe clusters

作　　者：陈红霞 庄国策 CHEN Hong-Xia;ZHUANG Guo-Ce(College of New Energy and Electronic Engineering,Yancheng Teachers University,Yancheng 224000,China)

机构地区：[1]盐城师范学院新能源与电子工程学院,盐城224000

出　　处：《原子与分子物理学报》2018年第4期607-612,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11247235;11404279;11547263;61504118);江苏省青蓝工程(QLP)

摘　　要：采用密度泛函理论研究了Fe原子单掺杂和双掺杂(ZnSe)12团簇的结构、电子性质和磁性质.我们考虑了三种掺杂方式:替代掺杂,外掺杂和内掺杂.单掺杂时,外掺杂团簇是最稳定结构;而双掺杂时,内掺杂团簇是最稳定结构.团簇磁矩主要来自Fe-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Se原子上也产生少量自旋.不同掺杂团簇的总磁矩不同,在可调磁矩的磁性材料领域有潜在应用价值.The structures, electronic and magnetic properties of （ZnSe）12 clusters doped with one and two Fe at- oms have been studied in term of a first - principles method. Substitutional, exohedral, and endohedral doping are considered. The exohedral isomer is found to be most favorable in energy for monodoped clusters, while the endohedral isomer is found to be most favorable for bidoped clusters. The magnetic moments are mainly contribu- ted by the 3d components of Fe atoms, while the 4s and 4p orbitals also have certain contributions. Due to the hybridization interaction, a small magnetic moment is induced in nearest neighboring Se and Zn atoms. The total magnetic moments are different, which have potential utility in new material with tunable magnetic properties.

关 键 词：密度泛函理论 团簇 掺杂 磁性质 

分 类 号：O469[理学—凝聚态物理]