关键词: 第一性原理计算, ZnS(001):Mn面, 态密度, p-d杂化

Abstract: First principle calculations are made to study formation energies, partial DOS and magnetic moment of three typical surfaces of ZnS(001):Mn. Two interstitial locations are found more stable as comparing formation energies of Mn at three different locations on ZnS(001):Mn surface. Density of states and electron charge density of three reconstructions in ZnS(001):Mn surface are analyzed. It is found that p-d hybridization between spin up Mn-3d and S-3p orbital exists in three ZnS(001):Mn surface models. The p-d mixing is the strongest as Mn is at substituted location. Since spin down Mn-3d states are relatively local, it is shown that mixing between spin down Mn-3d and S-3p is less. Magnetic moments per supercell are calculated for three surfaces.

Key words: first principles calculations, ZnS(001):Mn, density of states, p-d hybridization