First-principles calculations were used to investigate the spin-polarization of vacancy defects in SiC monolayer. It was shown that Si and C vacancy defects played different roles in the magnetism of SiC monolayer. Local magnetic moments could be induced by the presence of Si vacancy (VSi) whereas no spin-polarization occurred in C vacancy (VC) defects. The induced states were due to the unpaired electrons on carbon atoms surrounding the silicon vacancy. Interestingly, starting from different initial spin distributions, two spin configurations with S=1 and 2 were obtained, and the energy difference between them was only 39 meV. The spatial distribution of spin density displayed the features of ferrimagnetic alignments for the most stable configuration.

Neutral Vacancy-Defect-Induced Magnetism in SiC Monolayer. X.He, T.He, Z.Wang, M.Zhao: Physica E, 2010, 42[9], 2451-4