计算物理
計算物理
계산물리
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2015年
1期
93-100
,共8页
共掺杂%纳米管%磁性质%密度泛函理论
共摻雜%納米管%磁性質%密度汎函理論
공참잡%납미관%자성질%밀도범함이론
codoping%nanotube%magnetic properties%density functional theory
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．
採用第一性原理密度汎函理論繫統研究Fe原子摻雜單壁ZnS納米管的結構和磁性質．首先比較摻雜納米管的穩定性．結果錶明，摻雜納米管的形成能比純納米管的形成能低，說明摻雜過程是一箇放熱反應．單摻雜納米管的總磁矩等于摻雜的磁性原子的磁矩，主要來自Fe原子3d態的貢獻． Fe原子摻雜單壁ZnS納米管趨嚮于反鐵磁態．為瞭得到穩定的鐵磁態，用一箇C原子替代摻雜體繫中的一箇S原子．計算髮現鐵磁態的能量比亞鐵磁態低0.164 eV的．在鐵磁態和反鐵磁態之間存在的巨大的能量差，錶明此摻雜體繫可能穫得室溫鐵磁性．
채용제일성원리밀도범함이론계통연구Fe원자참잡단벽ZnS납미관적결구화자성질．수선비교참잡납미관적은정성．결과표명，참잡납미관적형성능비순납미관적형성능저，설명참잡과정시일개방열반응．단참잡납미관적총자구등우참잡적자성원자적자구，주요래자Fe원자3d태적공헌． Fe원자참잡단벽ZnS납미관추향우반철자태．위료득도은정적철자태，용일개C원자체대참잡체계중적일개S원자．계산발현철자태적능량비아철자태저0.164 eV적．재철자태화반철자태지간존재적거대적능량차，표명차참잡체계가능획득실온철자성．
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.
