Magnetism of single-walled silicon carbide nanotubes doped by boron,nitrogen and oxygen

We calculated, using spin polarized density functional theory, the electronic properties of zigzag (10,0) and armchair (6,6) semiconductor silicon carbide nanotubes (SiCNTs) doped once at the time with boron, nitrogen, and oxygen. We have looked at the two possible scenarios where the guest atom X (B, N, O), replaces the silicon X_Si, or the carbon atom X_C, in the unit cell. We found that in the case of one atom B @ SiCNT replacing a carbon atom position annotated by B_C exhibits a magnetic moment of 1 μ_B/cell in both zigzag and armchair nanotubes. Also, B replacing Si, (B_Si), induce a magnetic moment of 0.46 μ_B/cell in the zigzag (10,0) but no magnetic moment in armchair (6,6). For N substitution; (N_C) and (N_Si) each case induce a magnetic moment of 1 μ_B/cell in armchair (6,6), while N_Si give rise to 0.75 μ_B/cell in zigzag (10,0) and no magnetic moment for N_C. In contrast the case of O_C and O_Si did not produce any net magnetic moment in both zigzag and armchair geometries.