First-principle study on magnetic properties of Mn/Fe codoped ZnS

We studied the magnetic properties of Mn/Fe codoped ZnS comparatively with and without defects using first-principle calculation. The calculated results indicate that the Mn/Fe codoped ZnS system tends to stabilize in a ferrimagnetic (FiM) configuration. To obtain a ferromagnetic (FM) configuration, we consider the doped system with defects, such as S or Zn vacancy. The calculated results indicate that the doped system with Zn vacancy favors FiM states. Although the FM states of the doped system with S vacancy are more stable than the FiM states in negative charge states, the FM states are not stable enough to exist. Finally, we replaced an S atom by a C atom in the doped system. The C atom prefers to substitute the S atom connecting Mn and Fe atoms. The formation energy of this defect is −0.40eV, showing that Mn/Fe/C codoped ZnS can be fabricated easily by experiments. Furthermore, the FM state was lower in energy than the FiM state by 114meV. Such a large energy difference between the FM and FiM states implies that room temperature ferromagnetism could be expected in such a system. ► Mn/Fe codoped ZnS system tends to stabilize in a ferrimagnetic configuration with or without defects. ► By additional C codoping, the doped system tends to stabilize in a ferromagnetic configuration. ► Energy difference between ferrimagnetic and ferromagnetic states is 114meV. ► This indicates room temperature ferromagnetism can be likely in such a system.