中文摘要：

利用第一性原理计算Mn在ZnS（001）表面上几种掺杂位置的形成能、局域分波态密度和磁矩.对Mn在ZnS（001）表面上的三种位置的形成能进行比较,得到两种填隙位置是非常稳定的掺杂位置.分析ZnS（001）：Mn各种再构表面的电子态密度和电荷密度分布.结果表明,三种表面模型中,自旋向上的Mn原子的3d态和近邻S原子的3p态都有一定的杂化,并且替代掺杂的Mn和邻近S原子的p-d杂化最明显,形成的共价键最强.而自旋向下的Mn原子的3d态比较局域,受S原子的3p态影响较小.计算了三种掺杂表面的磁矩,并分析计算结果.

英文摘要：

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.