Magnetic Properties in Nonmagnetic Metal Atom Adsorption on SiC Monolayer: First-Principles Study

The structural, electronic, and magnetic properties of adsorbed SiC monolayer with a series of nonmagnetic metal atoms, including Al, Ga, Li, Mg, and Na, are systematically investigated using first-principles calculations. Magnetic behavior shows in the Al-, Ga-, Li-, and Na-adsorbed systems, and both nonmagnetic metals and their neighboring Si/C atoms contribute to the magnetism. Meanwhile, due the most stable structure of Al-adsorbed SiC monolayer, we investigated the magnetic interaction between two Al atoms. A long-range antiferromagnetic (AFM) is always observed as the Al-Al distance increases. Our results show that the two-Al-adsorbed 2D SiC exhibits an AFM order due to the p-p hybridization mechanism.