National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, People's Republic of China.
J Phys Condens Matter. 2010 Jun 23;22(24):245502. doi: 10.1088/0953-8984/22/24/245502. Epub 2010 May 26.
We apply first-principles calculations to investigate the structural, electronic and magnetic properties of the bilayer graphene, into which C, N or O atoms are intercalated. The inserted atoms initially set at the middle of the bilayer interval will finally be adsorbed to one graphene layer, resulting in the difference of electrostatic potential between the two graphene layers and then an opening of the energy gap filled with impurity states. Extended or quasilocalized states around the Fermi level introduced by the intercalated atoms induce the itinerant Stoner magnetism in C- and N-intercalated systems. The magnetic moment in the N-intercalated system is mainly contributed by the N atom, while in the C-intercalated system, besides the foreign intercalated C atom, host carbon atoms of the bilayer graphene also become magnetic, with the magnetization distribution showing threefold symmetry. Also, charge transfer from bilayer graphene to the intercalated N or O atoms results in the Fermi level shifting downward to the valence band and then the metallic behavior of the system.
我们应用第一性原理计算研究了双层石墨烯中 C、N 或 O 原子插层后的结构、电子和磁性质。最初位于双层间隔中间的插入原子最终将被吸附到一个石墨烯层上，导致两个石墨烯层之间的静电势差，并在杂质态中打开能隙。插层原子引入的费米能级附近的扩展或准局域态导致 C- 和 N-插层系统中的巡游 Stoner 磁性。N 插层系统中的磁矩主要由 N 原子贡献，而在 C 插层系统中，除了外来的插层 C 原子外，双层石墨烯的主体碳原子也具有磁性，磁化分布呈现出三重对称性。此外，双层石墨烯向插层的 N 或 O 原子的电荷转移导致费米能级向下移动到价带，从而使系统呈现金属行为。
