Electronic Structure and Ferromagnetic Properties of MgDoped Cubic BN from First-Principles Calculation

The electronic properties and ferromagnetic coupling interactions of Mg-doped cubic boron nitride (BN) have been investigated by using first-principles calculation method. The calculated results show that Mg-doped BN takes ferromagnetic ground state with magnetic moment of 0.565 μB which mainly comes from the unpaired 2p electron of N atoms around the Mg dopant. The magnetic coupling between Mg dopants induced moments is long-ranged. It also was found that the Mg-doped BN system has high spin polarization near the Fermi level.