Structural, electronic and magnetic properties of Cr-doped (ZnTe)12 clusters

We have studied the energetics and magnetism in Cr-doped (ZnTe)12 clusters by first principles density functional calculations. Total energy calculations suggest that it is energetically most favourable for Cr atoms to substitute at Zn sites. Both ferromagnetic and anti-ferromagnetic coupling between the Cr atoms exist depending on the Cr–Cr distance in the clusters. The magnetic exchange coupling between Cr atoms is short-ranged.