Magnetic and Electronic Properties of BN Nanosheets with Different Nonmagnetic Metal Dopants: a First-Principles Study

Abstract

The structural, electronic, and magnetic properties of monolayer boron nitride (BN) doped with a series of nonmagnetic metal atoms, including Ga, Li, Mg, and Na, are systematically investigated by the first-principles method. Both different dopants and doping sites are considered. Magnetic behavior is observed in the systems doped with Li, Mg, and Na atoms. On the other hand, owing to the stable structures of the BN monolayers with Li and Mg dopants among the three magnetic systems, we study the magnetic interaction in these two systems. Interestingly, a long-range ferromagnetic (FM) coupling is observed in the BN monolayer with two Li atoms doped as the Li–Li distance increases. Our results show that the FM interaction originates from a p–d exchange-like s–p coupling interaction. Moreover, nonmagnetic state appears in the system with two Mg dopants.