Structures and magnetic properties of Mn-doped (ZnTe)12 cluster

Abstract:

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.