Fe掺杂ZnTe团簇结构和磁性质

本文采用第一性原理密度泛函理论系统的研究了Fe原子单掺杂和双掺杂（ ZnTe）12团簇的结构和磁性质。我们考虑了替代掺杂和间隙掺杂。不管是单掺杂还是双掺杂，间隙掺杂团簇都是最稳定结构。团簇磁矩主要来自Fe－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Zn和Te原子上也产生少量自旋。最重要的是，我们指出间隙双掺杂团簇是铁磁耦合，在纳米量子器件有潜在的应用价值。

Structure and magnetic properties of Fe-doped ZnTe cluster

The structural and magnetic properties of (ZnTe)12 clusters doped with one (monodoped) and two (bidoped) Fe atoms have been studied in term of a first-principles method. Substitutional and interstitial doping are considered. The interstitial isomers are found to be most favorable for both monodoped and bidoped clusters. The magnetic moment are mainly contributed by the 3d component of Fe atom, the 4s and 4p orbital also have some contributions. Due to the hybridization interaction, a small magnetic moment is also induced in nearest neighboring Te and Zn atoms. Most importantly, we demonstrate that the interstitial bidoped (ZnTe)12 clusters favor the ferromagnetic state, which has potential applications in nanoscale quantum devices.