Taivansaikhan P, Odkhuu D, Kwon O R, Tsogbadrakh N, Hong S C
J Nanosci Nanotechnol. 2014 Dec;14(12):9011-3. doi: 10.1166/jnn.2014.10078.
We systematically investigate the effects of having Pt as a substrate and/or capping layer on the magnetism and magnetocrystalline anisotropy (MCA) of 3d transition metal (TMs; Cr, Mn, Fe, and Co) monolayers (MLs) by using a first-principles calculationl method. We found that Fe and Co MLs are ferromagnetic (FM) on a Pt(001) surface, but Mn and Cr MLs are antiferromagnetic (AFM). The magnetic moments are quite robust with additional Pt-capping. Furthermore, Pt-capping enhances the small perpendicular MCA (meV) of Fe/Pt(001) significantly to 4.44 meV. Our electronic structure analyses indicate that strong hybridization between Pt-5d and TM-3d orbitals plays a crucial role in determining magnetic ordering and MCA. For comparison we also calculated magnetism and MCA of 3d TM MLs on Ta(001) with and without Ta-capping.
我们使用第一性原理计算方法，系统地研究了以铂作为衬底和/或覆盖层对3d过渡金属（TMs；铬、锰、铁和钴）单层（MLs）的磁性和磁晶各向异性（MCA）的影响。我们发现，铁和钴单层在铂（001）表面是铁磁性（FM）的，但锰和铬单层是反铁磁性（AFM）的。额外的铂覆盖使磁矩相当稳定。此外，铂覆盖将铁/铂（001）较小的垂直磁晶各向异性（毫电子伏特）显著提高到4.44毫电子伏特。我们的电子结构分析表明，铂5d和过渡金属3d轨道之间的强杂化在决定磁有序和磁晶各向异性方面起着关键作用。为了进行比较，我们还计算了有和没有钽覆盖的钽（001）上3d过渡金属单层的磁性和磁晶各向异性。
