Structure and magnetic properties of V-doped ZnTe clusters

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.