标题： 自旋通道诱导的石墨烯中双空位取代铁原子之间的方向依赖自旋交换相互作用 显示英文标题

标题： Spin channel induced directional dependent spin exchange interactions between divacantly substituted Fe atoms in graphene

摘要： 在本研究中，我们研究了两个相同的铁原子在石墨烯中双空位取代后的孤立磁相互作用。 使用密度泛函理论，我们模拟了石墨烯超胞的电子和磁性质，其中铁原子沿扶手椅方向或锯齿方向的空间变化。 总体而言，我们发现铁原子之间的交换相互作用随着扶手椅方向的空间距离从铁磁性波动到反铁磁性。 考虑到周围碳原子引起的磁矩和费米能级处态密度的增加，我们得出结论，RKKY-like 相互作用可能描述铁原子之间的交换相互作用。 此外，我们检查了石墨烯中沿锯齿方向的相同相互作用，并发现该系统显示过渡金属杂质之间的标准超交换作用，没有 RKKY 相互作用的证据。 因此，我们确定铁取代的石墨烯产生方向依赖的自旋相互作用，这可能为自旋电子学和多功能器件及应用提供稳定性。 显示英文摘要

摘要： In this study, we investigate the isolated magnetic interactions between two identical Fe atoms divacantly-substituted into graphene. Using density functional theory, we simulated the electronic and magnetic properties for a supercell of graphene with spatial variation of the Fe atoms along either the armchair or zig-zag directions. Overall, we find that the exchange interaction between the two Fe atoms fluctuates from ferromagnetic to antiferromagnetic as a function of the spatial distance in the armchair direction. Given the induced magnetic moment and increased density of states at the Fermi level by the surrounding carbon atoms, we conclude that an RKKY-like interaction may characterize the exchange interactions between the Fe atoms. Furthermore, we examined the same interactions for Fe atoms along the zig-zag direction in graphene and found no evidence for an RKKY interaction as this system shows standard superexchange between the transition-metal impurities. Therefore, we determine that Fe-substituted graphene produces a directional-dependent spin interaction, which may provide stability to spintronic and multifunctional devices and applications for graphene.