Structural, electronic and magnetic properties of Cr-doped Cd12S12 clusters: A density functional investigation

We have carried out first-principles density functional investigation of Cd12S12 cluster doped with one (monodoped) and two (bidoped) Cr-atoms, to explore the manifestation of novel magnetism in this family of stable II-VI semiconducting clusters. Different types of possible configurations of the dopant e.g. substitutional, exohedral, endohedral and substitutional-exohedral have been considered. Both for monodoped and bidoped clusters, substitutional doping corresponds to the ground state. In case of bidoped clusters, the coupling is found to be short-ranged, that depends on the Cr-Cr separation and the local environment. The main competing factors stabilizing ferromagnetic (FM) state in this class of doped nanoclusters are: (a) the FM interaction between two Cr atoms via S atom due to strong p-d hybridization and (b) the short range Cr-Cr direct antiferromagnetic (AFM) interaction. When additional hole is introduced in the system by substituting S with P, in substitutional bidoped clusters, FM state is found to be the ground sate.