Ni掺杂ZnO团簇的结构和磁性质  

Structure and magnetic properties of Ni-doped ZnO clusters

作　　者：陈红霞 杜思洁 庄国策 

机构地区：[1]盐城师范学院新能源与电子工程学院

出　　处：《计算物理》2018年第1期112-118,共7页Chinese Journal of Computational Physics

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

摘　　要：采用第一性原理方法研究Ni原子单掺杂和双掺杂（ZnO）12团簇的结构和磁性质.考虑替代掺杂、外掺杂和内掺杂三种掺杂方式.研究发现：不管是单掺杂还是双掺杂,外掺杂团簇都是最稳定结构.Ni原子之间的磁性耦合由直接的Ni-Ni反铁磁耦合和Ni和O原子之间通过p-d杂化产生的铁磁耦合这两种相互作用的竞争来决定.最重要的是,外双掺杂和内双掺杂团簇都存在铁磁耦合,在纳米量子器件有潜在的应用价值.Structural and magnetic properties of（ZnO）12 clusters doped with one（monodoped） and two（bidoped） Ni atoms were studied with a first-principles method.Substitutional,exohedral,and endohedral dopings are considered.Exohedral isomers are found the most favorable for both monodoped and bidoped clusters.Magnetic coupling between Ni atoms at the nearest neighbor position is mainly governed by competition between direct Ni-Ni antiferromagnetic interaction and ferromagnetic interaction between two Ni atoms via O atom due to strong p-d hybridization.Most importantly,exohedral and endohedral bidoped clusters favor ferromagnetic state,which has potential applications in nanoscale quantum devices.

关 键 词：掺杂 团簇 磁性质 密度泛函理论 

分 类 号：O469[理学—凝聚态物理]