First-principles study on the magnetic properties of transition-metal atoms doped (ZnS)12 cluster

► Geometry, electronic, and magnetic properties of (ZnS)12 clusters doped with one or two TM atoms are evaluated. ► The monodoped clusters have potential utility in a new material with tunable magnetic properties. ► The Fe and Ni endohedral bi-doped clusters favor the FM state, which has potential applications in nanoscale quantum devices.