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, ‡
       

The band structures of Ssub in diamond with 512-atom supercell with C 2 v symmetry in (a) neutral and (b) positive charge states. The insert shows the isosurface plot for the donor level near Fermi energy. The brown balls are C atom, and red is S atom.