Structural and electronic properties of V-doped cubic BN: A density functional theory study

• The B0.9375V0.0625N and B0.875V0.125N compounds have magnetic properties.
• The magnetic moment for B0.9375V0.0625N and B0.875V0.125N compounds are 2.0 and 4.0 µβ/cell, respectively.
• The main contribution to the magnetic moment comes from of V atom with local moment of 1.61 µβ.
• The B0.9375V0.0625N and B0.875V0.125N compounds have a half-metallic behavior.

The structural, electronic, and magnetic properties of c-BN compound doped with V atoms were calculated by means of the pseudopotential method, employed exactly as implemented in computational Quantum ESPRESSO code. For the description of the electron-electron interaction, generalized gradient approximation (GGA) was used. A half-metallic behavior is predicted for the concentrations B0.9375V0.0625N and B0.875V0.125N, because of the fact that the majority spins are metallic and the minority spins are semiconducting. We found magnetic moments of 2.0 and 4.0 µβ per supercell, respectively. The main contribution to the magnetic moment comes from the V atom, with local moments of 1.61 µβ/V-atom. These compounds are good candidates for potential applications in spintronics and as spin injectors.