Co掺杂碲化锌团簇结构和磁性质

本文采用第一性原理密度泛函理论系统的研究了Co原子单掺杂和双掺杂(ZnTe)12团簇的结构和磁性质。考虑了两种掺杂方式：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。Co掺杂团簇的磁性依赖于Co原子周围环境。最重要的是，我们指出替代双掺杂团簇是铁磁耦合，在纳米量子器件领域有潜在的应用价值。

Structures and magnetic properties of Co-doped ZnTe clusters

The structural and magnetic properties of Co atom monodoped and bidoped (ZnTe)12 clusters have been studied in term of a first-principles method. Substitutional and interstitial dopings are considered. The interstitial isomers are found to be most favorable for both monodoped and bidoped clusters. The magnetic properties of Co-doped clusters are dependent on the local environment of the Co atom. Most importantly, we demonstrate that the substitutional bidoped (ZnTe)12 clusters favor the ferromagnetic state, which has potential applications in nanoscale quantum devices.