Cr掺杂ZnSe团簇稳定性和磁性质
Stability and magnetic properties of Cr-doped ZnSe clusters

本文采用密度泛函理论研究了Cr原子单掺杂和双掺杂(ZnSe)12团簇的结构、电子性质和磁性质。考虑了三种掺杂方式：替代掺杂，外掺杂和内掺杂。单掺杂时，外掺杂团簇是最稳定结构，而对于双掺杂，内掺杂团簇是最稳定结构。团簇磁矩主要来自Cr-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Se原子上也产生少量自旋。结果显示Cr原子间的磁性耦合是短程相互作用。
The structure, electronic and magnetic properties of (ZnSe)12 clusters doped with one and two Cr atoms have been studied in term of a first-principles method. Substitutional, exohedral, and endohedral doping are considered. The exohedral isomer is found to be most favorable in energy for monodoped clusters, while the endohedral isomers are found to be most favorable for bidoped clusters. The magnetic moments are mainly contributed by the 3d component of Cr atom, while the 4s and 4p orbitals also have certain contributions. Due to the hybridization interaction, a small magnetic moment is induced in the nearest neighboring Se and Zn atoms. The result means that magnetic coupling between the two Cr atoms is short-ranged.