Mn掺杂(ZnTe)12团簇结构和磁性质
Structures and magnetic properties of Mn-doped (ZnTe)12 cluster

本文采用第一性原理密度泛函理论系统地研究了Mn原子单掺杂和双掺杂(ZnTe)12团簇的结构和磁性质。我们考虑了两种掺杂方式：替代掺杂和间隙掺杂。首先比较了各种掺杂团簇的稳定性。结果表明，对于单掺杂，替代掺杂团簇是最稳定结构，而对于双掺杂，间隙掺杂团簇是最稳定结构。在结构优化的基础上，对掺杂团簇又进行了磁性计算。团簇磁矩主要来自Mn-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。
The structural and magnetic properties of Mn atom monodoped and bidoped (ZnTe)12 clusters have been studied in term of a first-principles method. Substitutional and interstitial dopings are considered. The substitutional isomers are found to be most favorable for monodoped clusters, while the interstitial isomers are found to be most favorable for bidoped clusters. The magnetic moments are mainly contributed by the 3d component of Mn atom, the 4s and 4p orbitals also have some contributions. Due to the hybridization interaction, a small magnetic moment is also induced in nearest neighboring Te and Zn atoms