| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1553982 | Superlattices and Microstructures | 2012 | 5 Pages |
Electronic and magnetic properties of diluted B1−xMnxN alloys are calculated by means of the full potential linearized augmented plane wave (FP-LAPW) method and the generalized gradient approximation (GGA). A half-metallic state is predicted for a composition of 6.25%. The spin majority being metallic and minority being semiconducting. We found a total magnetic moment of 2 μB (Bohr-magnetons) per supercell, in agreement with the half-metallic behaviour. The main contribution of the cell magnetic moment is localized at the transition metal site Mn, with a local moment of 1.24 μB.
► A half-metallic state is predicted for a composition of 6.25% in BMnN. ► A total magnetic moment of 2 μB is obtained per supercell. ► A main contribution of the magnetic moment is localized at the transition metal site.
