关键词: 第一性原理, 磁性, SiC

Abstract: Based on the first-principles calculations, the magnetic properties of defects in 3C-SiC were studied. Calculations reveal that the single charged silicon vacancy and the double charged silicon vacancy can respectively induce magnetic moments of 3μB and 2μB; while the neutral one cannot lead to the spontaneous spin polarization. The magnetic coupling between the double charged silicon vacancies is ferromagnetic even when the defect separation is as long as 0.8616nm, which can be explained by the extended tails of defect wave functions; whereas, the single charged silicon vacancies couple antiferromagnetically, which cannot contribute to the magnetism.

Key words: magnetism, SiC, the first principles calculations