Structural model of substitutional sulfur in diamond

Yu Hongyu^{1, 2}, Gao Nan¹, Li Hongdong^{1, †}, Huang Xuri², Duan Defang¹, Bao Kuo¹, Zhu Mingfeng¹, Liu Bingbing¹, Cui Tian^{1, ‡}

The lattice angle of S_sub in diamond with (a) 64-, (b) 216-, and (c) 512-atom supercells and (d) pristine diamond with 512-atom supercell as a function of NPT MD simulation time.