Ab initio study on nonmetal and nonmagnetic metal atoms doped arsenene

详细

The structural, electronic, and magnetic properties of arsenene doped with a series of nonmetals (B, C, F, N, and O) and nonmagnetic metals (Al, Ga, Li, Mg, and Na) are investigated using density functional theory. Magnetism is observed in the case of C. Among all the cases, the C-doped system is the most stable formed system. Hence, we study the ferromagnetic interaction in two-C-doped arsenene. Interestingly, both nonmagnetic (NM) and antiferromagnetic (AFM) states have been observed. As the increasing C−C distance, the magnetic coupling between the moments induced by two C is found to be AFM and the origin of the coupling can be attributed to the p−p hybridization interaction involving polarized electrons.