中文摘要：

应用基于密度泛函理论的第一性原理方法研究了不同C原子覆盖度及自旋组态（平行PL,反平行APL1）下Mn/Fe（001）表面的功函数及磁性.计算结果显示自旋组态对体系的功函数和磁性都有很大的影响,C原子覆盖度相同时,体系在PL态下的功函数会微小于其在APL1态下的功函数.与此同时,当C原子覆盖度θ≤0.5ML时,随着θ值的增加,PL态对应体系的功函数由4.08eV增大到5.13eV,APL1态体系功函数则由4.10eV增大到5.26eV;然而当θ〉0.5ML时,两种自旋组态体系的功函数都随θ值的增加而减少.另外,随着C原子覆盖度的增加,PL态及APL1态表面层原子的磁矩均有逐渐减小的趋势.

英文摘要：

Work functions and magnetic moments of C atom adsorbed Mn/Fe （001） surfaces with different C atom coverages 0 and magnetic alignments （PL： parallel or APL1 ： antiparallel） be- tween Mn and Fe atom moments are investigated using first-principles methods based on density functional theory. The calculated results reveal that the spin configuration plays a significant role in determining the work function of the system. The work functions of the systems with parallel states are evidently smaller than those with antiparallel states. Moreover, for 0 ~〈 O. 5 ML , with increas- ing value of 0, the work function increases from 4. 08 to 5.13 eV for parallel states and from 4. 10 to 5.26 eV for antiparallel states. While for 0 〉 0. 5 ML , it decreases with increasing value of 0. It can be also found that the magnetic moments of surface layer and sub-surface layer are decreased obviously.