Ab initio methods were use to calculate the magnetic properties of vacancies in a graphitic boron nitride sheet (g-BN). By applying a full spin-polarized description to the system, it was demonstrated that the N vacancy (VN) or the B vacancy (VB) could induce spontaneous magnetization. The magnetic nature of these intrinsic vacancies suggested that it was important to understand their role in the recently observed magnetism in the metal-free materials.

Magnetic Properties of Vacancies in a Graphitic Boron Nitride Sheet by First-Principles Pseudopotential Calculations. M.S.Si, D.S.Xue: Physical Review B, 2007, 75[19], 193409 (4pp)