Effect of vacancies on magnetic behaviors of Cu-doped 6H-SiC

Magnetism in Cu-doped, Cu \(\rm _{Si}\) –V \(\rm _{Si}\) codoped, or Cu \(\rm _{Si}\) –V \(\rm _{C}\) codoped 6H-SiC are investigated using the first principle. The total density of states for the ferromagnetic Cu \(\rm _{Si}\) at doping concentration of 0.926 at. \(\%\) shows half-metallic behavior, which leads to the total magnetic moment of 2.84  \(\rm \mu _{B}\) per supercell. The total magnetic moment increases with increasing Cu content. The long-range ferromagnetic interaction between Cu atoms can be attributed to the C-mediated double exchange through the strong \(3d\) ? \(2p\) interaction between Cu and neighboring C ones. It is important to note that both V \(\rm _{Si}\) and V \(\rm _{C}\) play a negative role in ferromagnetic coupling between Cu ions. So, to obtain a larger magnetic moment from Cu-doped 6H–SiC, we should try to avoid the appearance of V \(\rm _{Si}\) and V \(\rm _{C}\) during the process of sample preparation. Our theoretical calculations give a valuable insight on how to get a large magnetic moment from Cu-doped 6H–SiC.