(a) The structure of center in 3C–SiC; only first-neighbor C (yellow spheres), second-neighbor Si atoms, and N (blue spheres) atom to the vacant site are shown in the right panel. (b) The isosurfaces of spin density , viewing along the  and  directions.
The formation energy of nitrogen-silicon vacancy complexes at different charge states as a function of Fermi level . represents the center with a C atom neighboring the being substituted by a N atoms, where denotes the defect complex with the substitutional N impurity being placed as far away from the as possible.
(a) The spin-polarized energy band structure for the center in 3C–SiC for a (left panel) and (right panel) supercell (red and blue lines represent up-spin and down-spin, respectively). The energy at Fermi level was set to zero. The representative points in BZ are , F (0,1/2,0), Q (0,1/2,1/2), and Z (0,0,1/2), respectively. (b) The isosurfaces of the and electron orbitals.
(a) Schematic diagram of the defect states in the gap and their occupations in the (ground) and (excited) states. (b) The schematic exchange mechanism of AFM coupling between centers. The dashed arrow indicates virtual hopping.
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