Department of Physics, University at Buffalo, State University of New York, Buffalo, New York 14260, USA.
Nanoscale. 2013 Mar 7;5(5):1902-9. doi: 10.1039/c2nr32972g.
Electronic and magnetic properties of graphene-ferromagnet interfaces are investigated using first-principles electronic structure methods in which a single layer graphene is adsorbed on Ni(111) and Co(111) surfaces. Due to the symmetry matching and orbital overlap, the hybridization between graphene pπ and Ni (or Co) d(z(2)) states is very strong. This pd hybridization, which is both spin and k dependent, greatly affects the electronic and magnetic properties of the interface, resulting in a significantly reduced (by about 20% for Ni and 10% for Co) local magnetic moment of the top ferromagnetic layer at the interface and an induced spin polarization on the graphene layer. The calculated induced magnetic moment on the graphene layer agrees well with a recent experiment. In addition, a substantial charge transfer across the graphene-ferromagnet interfaces is observed. We also investigate the effects of thickness of the ferromagnet slab on the calculated electronic and magnetic properties of the interface. The strength of the pd hybridization and the thickness-dependent interfacial properties may be exploited to design structures with desirable magnetic and transport properties for spintronic applications.
采用第一性原理电子结构方法研究了石墨烯-铁磁体界面的电子和磁性质,其中单层石墨烯吸附在 Ni(111)和 Co(111)表面上。由于对称性匹配和轨道重叠,石墨烯 pπ 和 Ni(或 Co)d(z(2))态之间的杂化非常强。这种 pd 杂化,既与自旋有关,也与 k 有关,极大地影响了界面的电子和磁性质,导致界面处顶层铁磁层的局域磁矩显著降低(对于 Ni 约为 20%,对于 Co 约为 10%),并且在石墨烯层上诱导出自旋极化。计算出的石墨烯层上的诱导磁矩与最近的实验结果吻合得很好。此外,还观察到横跨石墨烯-铁磁体界面的大量电荷转移。我们还研究了铁磁体薄片厚度对界面计算电子和磁性质的影响。pd 杂化的强度和厚度相关的界面性质可能被利用来设计具有理想磁性和输运性质的结构,用于自旋电子学应用。