Theoretical investigation of the electronic and magnetic properties of TM (TM=Ti, V, and Cr)-doped w-BN compound

Abstract 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 B 0.9375 Ti 0.0625 N, B 0.9375 V 0.0625 N, and B 0.9375 Cr 0.0625 N, 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 µ β 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 µ β , 1.75 µ β , and 2.65 µ β , respectively. These compounds are good candidates for potential applications in spintronic and as spin injectors.