Structural model of substitutional sulfur in diamond
Yu Hongyu1, 2, Gao Nan1, Li Hongdong1, †, Huang Xuri2, Duan Defang1, Bao Kuo1, Zhu Mingfeng1, Liu Bingbing1, Cui Tian1, ‡
       

Partial structures of [(a), (b), (c)] ELF and [(d), (e), (f)] charge density of Ssub in diamond in 512-atom supercell with C 2 v symmetry. 2D ELF contour plots of the plane crossing (b) S, C3, and C4 atoms, and (c) S, C1, and C2 atoms. 2D charge density contour plots of the plane crossing (e) S, C3, and C4 atoms, and (f) S, C1, and C2 atoms. The brown balls are C atom, and red is S atom. Blue to red indicates the gradually increased charge localization.