Fe掺杂单壁ZnS纳米管磁性质(英文)  

Magnetic Properties of Single- wall ZnS Nanotubes Doped with Fe Atoms

作　　者：谢建明[1] 陈红霞[1] 

机构地区：[1]盐城师范学院物理科学与电子技术学院,江苏盐城224002

出　　处：《计算物理》2015年第1期93-100,共8页Chinese Journal of Computational Physics

基　　金：Supported by Natural Science Foundation of China(11247235,11404279);Qinglan Project of Jiangsu Province

摘　　要：采用第一性原理密度泛函理论系统研究Fe原子掺杂单壁ZnS纳米管的结构和磁性质.首先比较掺杂纳米管的稳定性.结果表明,掺杂纳米管的形成能比纯纳米管的形成能低,说明掺杂过程是一个放热反应.单掺杂纳米管的总磁矩等于掺杂的磁性原子的磁矩,主要来自Fe原子3d态的贡献.Fe原子掺杂单壁ZnS纳米管趋向于反铁磁态.为了得到稳定的铁磁态,用一个C原子替代掺杂体系中的一个S原子.计算发现铁磁态的能量比亚铁磁态低0.164 eV的.在铁磁态和反铁磁态之间存在的巨大的能量差,表明此掺杂体系可能获得室温铁磁性.Magnetic properties of single-wall ZnS nanotubes （ NTs） doped with Fe atoms are studied with first-principles calculations. Formation energies of doped NTs are smaller than that of pristine one, which indicating that doping is an exothermic reaction. Monodoped NTs has atom-like magnetic moments mainly due to 3d component of Fe atoms. It indicates that Fe-doped ZnS NTs tend to adopt antiferromagnetic （ AFM） configurations. To obtain room temperature ferromagnetism, we replaced an S atom by a C atom and found that C atom prefers to substitute S atom connecting two Fe atoms. Ferromagnetic （ FM） state energy is lower than that of AFM state by 164 meV. It implies that room temperature ferromagnetism is expected in these systems.

关 键 词：共掺杂 纳米管 磁性质 密度泛函理论 

分 类 号：O469[理学—凝聚态物理]