Nitrogen-vacancy induced intrinsic ferromagnetism and half-metallicity in BN AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.08.028

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Highlights • Nitrogen vacancies can promote the formation of local magnetic moments. • The magnetic coupling between these intrinsic defects induced moments is long-ranged. • A neutral N vacancy brings a spin polarized state with a magnetic moment of 1μB. • The magnetic moment mainly comes from the spin polarized B atoms around the N vacancies. • The defective BN system containing N vacancies shows a half-metallic character. Using the first-principles method based on density functional theory, we investigated the electronic structure, magnetic properties and the formation energy of N vacancies-doped in BN. The results indicate that nitrogen vacancies can promote the formation of local magnetic moments and the magnetic coupling between these intrinsic defects induced moments is long-ranged. A neutral N vacancy brings a spin polarized state with a magnetic moment of 1μB, and the magnetic moment mainly comes from the spin polarized B atoms around the N vacancies. In addition, it also was found that the defective BN system containing N vacancies shows a half-metallic character.