Electronic structure and magnetic properties of (Cu, N)-codoped 3C-SiC studied by first-principles calculations*

The electronic structures and magnetic properties of the Cu and N codoped 3C-SiC system have been investigated by the first-principles calculation. The results show that the Cu doped SiC system prefers the anti-ferromagnetic (AFM) state. Compared to the Cu doped system, the ionicities of C–Cu and C–Si in Cu and N codoped SiC are respectively enhanced and weakened. Especially, the Cu and N codoped SiC systems favor the ferromagnetic (FM) coupling. The FM interactions can be explained by virtual hopping. However, higher N concentration will weaken the ferromagnetism. In order to keep the FM interaction, the N concentration should be restricted within 9.3% according to our analysis.