钒掺杂碲化锌团簇结构和磁性质

Structure and magnetic properties of V-doped ZnTe clusters

摘要:

本文采用第一性原理密度泛函理论系统的研究了V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、外掺杂和内掺杂。不管是单掺杂还是双掺杂，外掺杂团簇都是最稳定结构。团簇磁矩主要来自V-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。V原子之间的磁性耦合是短程相互作用。

Abstract:

The structural and magnetic properties of (ZnTe)12 clusters doped with one (monodoped) and two (bidoped) V atoms have been studied in term of a first-principles method. The Substitutional, exohedral and endohedral dopings are considered. The exohedral isomers are found to be most favorable for both monodoped and bidoped clusters. The magnetic moments are mainly contributed by the 3d component of V 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. The magnetic coupling between the two V atoms is short-ranged.