Ab initio study of electronic and magnetic properties in TM-doped 2D silicon carbide

The magnetic properties of SiC monolayer with different TM atoms and substitutional sites are investigated using first-principles method. Magnetism is observed for all the TM dopants. The magnetic moments and binding energies are quite different between Si (TMSi) and C (TMC) sites. Dependent to the larger magnetic moments and binding energy, we also investigate the interaction between two Mn atoms in the TMSi system. The results show that the ferromagnetic states are originated by the p-d hybridization mechanism between Mn and its neighboring C atoms. Moreover, the antiferromagnetic coupling is observed with increasing Mn-Mn distance, which can be explained by two-impurity Haldane-Anderson model using quantum Monte Carlo method.