Magnetism in boron nitride monolayer: Adatom and vacancy defect

Using the full potential linearized augmented plane wave (FLAPW) method, we have investigated the adatom or vacancy defect induced magnetic properties of hexagonal boron nitride (h-BN) monolayer. It has been observed that the N vacancy defect has no influence on the magnetic property of h-BN, whereas the B vacancy defect caused spin polarization in the nearest three N atoms. The total magnetic moment is about 0.87 μB within muffin-tin radius (0.29 μB per N atom) and the spin polarized N atoms show metallic feature. In the presence of B adatom defect, we have obtained rather weak spin polarization about 0.1 μB. However, the sizable magnetic moment of 0.38 μB appears in N adatom defect. Both B and N adatom defect systems preserve very close to semiconducting feature with a finite band gap. We have found that the DOS and the XMCD spectral shapes are strongly dependent on the defect type existing in the h-BN monolayer and this finding may help reveal the origin of magnetism in the h-BN layer if one performs surface sensitive experiment such as spin polarized scanning tunneling microscopy or XMCD measurement in the near future.