Calculated half-metallic behavior in dilute magnetically doped ZnS

First principles calculations of Zn11X1S12 supercells in the zincblende structure, where X is a magnetic ion, show that when X=Cr, Fe, and Ni the materials are calculated to be half metallic and ferromagnetic, i.e., the densities of states of these bulk materials at the Fermi energy is calculated to be 100% spin polarized and the exchange interaction is ferromagnetic. This behavior persists even when on-site Coulomb “Hubbard U” potentials are applied.