Fig. 3: Band structure and density of states at 270 GPa. | npj Computational Materials

Fig. 3: Band structure and density of states at 270 GPa.

From: Dilute carbon in H3S under pressure

Fig. 3

a \(Im\bar{3}m\) H3S in a 2 × 2 × 2 supercell of the standard conventional lattice, b \(Pm\bar{3}m\) Oh-CS15H48, and c Amm2 Td-CS15H48. To compare the band structures of the three phases, which all possess different space-groups, simple cubic symmetry is assumed and the high symmetry special points used are Γ (0,0,0), X (0.5,0,0), M (0.5,0.5,0) and R (0.5,0.5,0.5). d Densities of states of these phases where Oh denotes CS15H48 with hexacoordinate carbon and Td with tetracoordinate carbon. The black horizontal dashed line denotes EF and the green dashed line EF − 0.17 eV, which corresponds to the top of the peak in the DOS in \(Im\bar{3}m\) H3S.

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