Sadhukhan Surasree, Kanungo Sudipta
School of Physical Sciences, Indian Institute of Technology Goa, Goa-403401, India.
J Phys Condens Matter. 2021 Apr 29;33(20). doi: 10.1088/1361-648X/abf0c6.
Motivated by the possibilities of tuning the Fermi level of the metallic band structure of the planar tetragonal graphene (T-graphene), by using the transition metals (TMs) substitution (3, 4and 5series), the electronic structure investigation has been carried out at low concentration level (≈2.7%) throughdensity functional theory method. We have investigated the influence of the valence electrons of the TM on the evolution of the electronic structure and magnetization and the induced magnetic moments at the carbon atoms in the T-graphene network. The investigations also explored the possibilities of inducing long-range magnetic ordering. In the case of multi TMs substitutions we found the dominance signature of the antiferromagnetic correlations for most of the TM substituted cases. The critical analysis of the magnetization densities indicated the important role of the hybridization between the carbonandorbitals with the TM-states. We explored that the observed non-monotonic nature of the magnetization and evolution of electronic structure was due to the competing energy scales of electronic correlation, hybridization and crystal field splitting. This study opens up the route for further investigations towards the possibilities of using T-graphene as a potential polymorph of graphene for device applications.
受通过过渡金属（TMs）替代（3、4和5族）来调节平面四方石墨烯（T-石墨烯）金属能带结构费米能级可能性的驱动，通过密度泛函理论方法在低浓度水平（≈2.7%）下进行了电子结构研究。我们研究了TM的价电子对电子结构演变、磁化以及T-石墨烯网络中碳原子处感应磁矩的影响。研究还探索了诱导长程磁有序的可能性。在多TMs替代的情况下，我们发现大多数TM替代情况中反铁磁相关性占主导。对磁化密度的批判性分析表明了碳轨道与TM态之间杂化的重要作用。我们探究了观察到的磁化非单调性质和电子结构演变是由于电子关联、杂化和晶体场分裂的竞争能量尺度所致。这项研究为进一步研究将T-石墨烯用作石墨烯潜在多晶型物用于器件应用的可能性开辟了道路。
