V掺杂ZnSe团簇稳定性和磁性质

Stability and magnetic properties of V-doped ZnSe clusters

采用第一性原理方法系统研究了V原子掺杂ZnSe团簇的稳定性和磁性质.考虑了替代掺杂,外掺杂和内掺杂.研究表明,不管是单掺杂还是双掺杂,外掺杂团簇都是最稳定结构.V原子间的磁性耦合是短程相互作用.最重要的是,单掺杂团簇的总磁矩和掺杂位置有关,在可调磁矩的磁性材料领域有潜在应用价值.

The stabilities and magnetic properties of ZnSe clusters doped with one and two V atoms have been studied in term of a first-principles method.Substitutional,exohedral,and endohedral doping modes are considered.The exohedral isomers are found to be most favorable for both monodoped and bidoped clusters.Most importantly,the total magnetic moments of monodoped clusters are related to dopping pisotion,which have potential utility in new material with tunable magnetic properties.