Fig. 7: Calculated total and orbital-resolved density of states (DOS).
DOS of (a, c) diamond and (b, d) fcc-carbon. In (b) and (d), the curves corresponding to the px and py orbitals overlay. The VBM is set to 0 eV and the Fermi level as defined for intrinsic semiconductors is shown by a dashed line. The blue shadowed area indicates the filling of the valence band as in Fig. 6. If the Bloch states of the valence band are projected on the hydrogen-like functions centered at the carbon site, it is observed that the lowest band below the intraband gap has a prevalent s-character (Fig. 6b), while the remaining three bands have a predominant p-character (Fig. 6d).
