| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1798355 | Journal of Magnetism and Magnetic Materials | 2016 | 5 Pages |
•The B0.9375Ti0.0625N, B0.9375V0.0625N, and B0.9375Cr0.0625N compounds has a magnetic properties.•The magnetic moment for compounds are 1.0, 2.0 and 3.0 µβ per supercell, respectively.•The magnetic moment mainly comes from the transition metals Ti, V, and Cr, with local moments of 0.88 µβ, 1.75 µβ, and 2.65 µβ, respectively.•The compounds have a half-metallic behavior
The electronic and magnetic properties of w-BN compound doped with Ti, V, and Cr atoms are 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 B0.9375Ti0.0625N, B0.9375V0.0625N, and B0.9375Cr0.0625N, because of the fact that the majority spins are metallic and the minority spins are semiconducting. We found magnetic moments of 1.0, 2.0 and 3.0 µβ per supercell, respectively. The main contribution to the magnetic moment mainly comes from the transition metals Ti, V, and Cr, with partialmoments of 0.88 µβ, 1.75 µβ, and 2.65 µβ, respectively. These compounds are good candidates for potential applications in spintronic and as spin injectors.
