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.
出处
《计算物理》
CSCD
北大核心
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
关键词
共掺杂
纳米管
磁性质
密度泛函理论
codoping
nanotube
magnetic properties
density functional theory
