Discovery of superhard materials via CALYPSO methodology
Zhang Shuangshuang, He Julong, Zhao Zhisheng, Yu Dongli, Tian Yongjun
       

Predicted crystal structures of SiCN compounds. The calculation of total enthalpy with pressure indicates that (a) t-SiCN may change into (b) h-SiCN and (c) o-SiCN under high pressures of 21.9 and 21.6 GPa, respectively.[116] (a) t-SiCN was a narrow gap semiconductor with a band gap of 0.89 eV, and (b) h-SiCN and (c) o-SiCN are metallic. The calculated hardness of (a) t-SiCN is 41.5 GPa. The Si, C, and N atoms are painted in blue, brown and white colors, respectively.