Cr掺杂ZnS纳米管结构和磁性质（英文）  

Structures and Magnetic Properties of Zn S Nanotubes Doped with Cr Atom

作　　者：陈红霞[1] 谢建明[1] 刘成林[1] 胡小艳[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224000

出　　处：《计算物理》2016年第1期91-98,共8页Chinese Journal of Computational Physics

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

摘　　要：采用第一性原理密度泛函理论系统研究Cr原子单掺杂和双掺杂单壁Zn S纳米管的结构和磁性质.研究发现掺杂纳米管的形成能比纯纳米管的形成能低,说明掺杂过程是放热的.单掺杂纳米管的总磁矩主要来自Cr原子3d态的贡献.结果表明Cr原子掺杂单壁Zn S纳米管趋向于铁磁态.但铁磁态和反铁磁态的能量差仅为0.036 e V.为获得室温铁磁性,我们用一个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反铁磁态低0.497e V.表明此掺杂体系可能获得室温铁磁性.Structures and magnetic properties of Cr monodoped and bidoped single-wall ZnS nanotubes are studied with first- principles calculations. Formation energies of doped nanotube are lower than those of pristine ones, indicating that doing process is an exothermic reaction. Doped nanotubes have atom-like magnetic moments mainly due to 3d component of Cr atoms. Our results indicate that Cr-doped ZnS nanotubes tends to adopt ferromagnetic （FM） configuration. Energy differences between FM and antiferrimagnetic （AFM） is only 36 meV. To obtain room temperature ferromagnetism, we replace one S atom by C atom. Its FM states are lower in energy than AFM states by 497 meV. Such large energy differences imply that room temperature ferromagnetism could be expected.

关 键 词：密度泛函理论 纳米管 磁性质 共掺杂 

分 类 号：O469[理学—凝聚态物理]