Electronic and magnetic properties of Nitrogen-doped silicene under biaxial strain*

The electronic structure and the spin magnetic properties for N-doped silicene under biaxial strain were studied by means of density functional theory calculations. The calculations were performed for supercell sizes of 4x4, 5x5 and 6x6 with honeycomb symmetry. The Kohn-Sham equations were solved using the LCAO method as implemented in the SIESTA computation code. The results show that the electronic and magnetic properties of the ground state are strongly dependent on the concentration. Thus, for the studied supercell sizes of 4x4, 5x5 and 6x6, we found that the corresponding electronic character and magnetic moment (in Bohr magneton per supercell) were semiconductor (1.0), half-metallic (0.9), and metallic (0.65), respectively. Even more interestingly, we found that biaxial strain induce a magnetic to non-magnetic transition for moderate deformations.