Magnetic properties of vacancies in a graphitic boron nitride sheet by first-principles pseudopotential calculations

Abstract

We use ab initio methods 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, we demonstrate that the nitrogen vacancy $({V}_{\mathrm{N}})$ or the boron vacancy $({V}_{\mathrm{B}})$ can induce spontaneous magnetization. The magnetic nature of these intrinsic vacancies suggests that it is important to understand their role in the recently observed magnetism in the metal-free materials.