Ni掺杂II-VI族团簇的稳定性和磁性质

本文采用第一性原理密度泛函理论系统的研究了Ni原子单掺杂和双掺杂II-VI族(ZnTe)12和(ZnSe)12团簇的稳定性和磁性质。研究发现，Ni掺杂增强了团簇的稳定性。团簇磁矩主要来自Ni-3d态的贡献，4s和4p态也贡献了一小部分磁矩。由于轨道杂化，相邻的Te、Se原子上也产生少量自旋。Ni原子之间的磁性耦合是短程相互作用。最重要的是，两种双掺杂团簇都存在铁磁耦合，在纳米量子器件领域有潜在的应用价值。

Stabilities and magnetic properties of II-VI group clusters doped with Ni

The stabilities and magnetic properties of (ZnTe)12 and (ZnSe)12 clusters doped with one (monodoped) and two (bidoped) Ni atoms have been studied in term of a first-principles method. Dopping Ni atoms enhance the stabilities of the clusters. The magnetic moments are mainly contributed by the 3d component of Ni atom, the 4s and 4p orbitals also have some contributions. Due to the hybridization interaction, a small magnetic moment is also induced in the nearest neighboring Se and Te atoms. The magnetic coupling between the two Ni atoms is short-ranged. Most importantly, two types of bidoped clusters all favor the ferromagnetic state, which has potential applications in nanoscale quantum devices.