自旋取向对碳原子吸附Mn/Fe(001)表面的磁性和功函数的影响  

The Influence of Spin Orientation on Magnetism and Work Function for Carbon Adsorption on Mn/Fe(001) Film

作　　者：汤可嵚 钟克华[1] 程燕铭[1] 黄志高[1] 

机构地区：[1]福建师范大学物理与能源学院,福建福州350117

出　　处：《福建师范大学学报（自然科学版）》2013年第3期47-52,共6页Journal of Fujian Normal University：Natural Science Edition

基　　金：国家自然科学基金资助项目(11074039);福建省教育厅资助项目(JA11058)

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≤0.5 ML时,随着θ值的增加,PL态对应体系的功函数由4.08 eV增大到5.13 eV,APL1态体系功函数则由4.10 eV增大到5.26 eV;然而当θ>0.5 ML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.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.

关 键 词：第一性原理 功函数 自旋 磁性 

分 类 号：O469[理学—凝聚态物理]