With first-principles method based on density functional theory, we studied structural, electronic, and magnetic properties of ZnS(111) surfaces monodoped and bidoped with Mn atoms. In monodoped configuration, the most energetically favorable location of Mn incorporated into ZnS(111) surfaces is in the first Zn atomic layer. Total magnetic moment depends on local structure of Mn atom. In bidoped configuration, short-range ferromagnetism can be explained with existence of strong p-d hybridization between Mn atom and its nearest neighboring S atoms. A Curie temperature of 469 K higher than room temperature is evaluated. Interaction between doping Mn atoms and host semiconductors is major reason for generation of spin polarization. It shows a prospecting prediction for further study of diluted magnetic semiconductors which may be useful in technological application.

Structural,electronic,and magnetic properties of Mn-doped ZnS (110) surfaces are investigated with first-principles method.Geometric parameters,formation energies,magnetic moments,density of states,and electron charge densities are studied.It shows that the lowest formation energy is as a Mn atom doped into the second layer,which indicates that this layer is more stable for Mn-doping.For bidoped case,the most stable configuration is an antiferromagnetic state of two Mn atoms.Total magnetic moments is equal to that of a free Mn atom.The local magnetic moment of Mn atom depends on a hybridization of Mn 3d state and its neighboring S 3p state,that is to say,magnetic moment changes as environment of S atoms alters.Furthermore,electron charge density shows that intensity of covalent bond between Mn and S atoms is greater than that between Zn and S atoms.