Stabilities and magnetic properties of II - VI group clusters doped with Ni

The stabilities and magnetic properties of (ZnTe)₁₂ and (ZnSe)₁₂ clusters doped with one (monodoped) and two (bidoped) Ni atoms have been studied in term of a first - principles method. Dopping Ni atoms enhance the stabilities of the clusters. The magnetic moments are mainly contributed by the 3d component of Ni atom, the 4s and 4p orbitals also have some contributions. Due to the hybridization interaction, a small magnetic moment is also induced in the nearest neighboring Se and Te atoms. The magnetic coupling between the two Ni atoms is short - ranged. Most importantly, two types of bidoped clusters all favor the ferromagnetic state, which has potential applications in nanoscale quantum devices. (authors)