Electronic and magnetic properties of TM atoms adsorption on 2D silicon carbide by first-principles calculations

The magnetic properties of different transition-metal (TM) atoms (TM=Co, Cu, Mn, Fe, and Ni) adsorption on SiC monolayer are investigated using density functional theory (DFT). Magnetism appears in the cases of Co, Cu, Mn, and Fe. Among all the magnetic cases, the Co-adsorbed system has the most stable structure. Therefore, we further study the interaction in the two-Co-adsorbed system. Our results show that the interaction between two Co atoms is always FM and the p-d hybridization mechanism results in such ferromagnetic states. However, the FM interaction is obviously depressed by the increasing Co-Co distance, which could be well explained by the Zener-RKKY theory. Moreover, different magnetic behavior is observed in the two-Mn-adsorbed system and a long-range AFM state is showing. Such multiple magnetic properties may suggest promising applications of TM-adsorbed SiC monolayer in the future.