Using the full potential linearized augmented plane wave method, the adatom or vacancy defect induced magnetic properties of an hexagonal boron nitride (h-BN) monolayer were investigated. It was observed that the N vacancy defect had no influence upon the magnetic property of h-BN, whereas the B vacancy defect caused spin polarization in the nearest three N atoms. The total magnetic moment was about 0.87μB within the muffin-tin radius (0.29μB per N atom) and the spin polarized N atoms exhibited metallic features. In the presence of B adatom defects, the rather weak spin polarization of about 0.1μB was obtained. However, a sizable magnetic moment of 0.38μB appeared in N adatom defect. Both B and N adatom defect systems preserved very close to semiconducting feature with a finite band gap. It was found that the DOS and the XMCD spectral shapes were strongly dependent upon the defect type existing in the h-BN monolayer and this finding might help to reveal the origin of magnetism in the h-BN layer if surface sensitive experiment such as spin polarized scanning tunnelling microscopy or XMCD measurement were performed.

Magnetism in Boron Nitride Monolayer: Adatom and Vacancy Defect. J.H.Yang, D.Kim, J.Hong, X.Qian: Surface Science, 2010, 604[19-20], 1603-7