Abstract: 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.

Key words: ZnS (110)surface, Mn-doping, first-principles, diluted magnetic semiconductor