A first-principles study of BN doped with vanadium for possible applications in hard coatings and spintronics

First-principles calculations within the density functional theory (DFT) framework were used to study the electronic and magnetic properties of BN in its wurtzite structure (w-BN); specifically, compounds B_0.9375V_0.0625N and B_0.875V_0.125N were analyzed. We found that BN compounds doped with vanadium V have a higher bulk modulus, making them suitable candidates for the manufacture of thin films for application as hard coatings. The electronic properties analyzed reveal that the compounds exhibit a half-metallic ferromagnetic behavior with a magnetic moment of 2 µ_β/V-atom. The Curie temperature is higher than room temperature. These results lead us to conclude that w-BN doped with V is a potential candidate for use as a diluted magnetic semiconductor as well as in spintronics applications.