Fig. 4
OH. The band structures with the two-edge-chemistry modified by hydroxyl for three kinds of spin configuration: a no spin polarization (NM), b ferromagnetic spin coupling for all electrons (FM), and c ferromagnetic ordering along each edge and antiparallel spin orientation between the two edges (AFM). d Band-decomposed charge densities of the edge states are also given (the isosurface is set to \(0.0027a_{0}^{-3}\))(a 0: Bohr radius). For the FM and AFM, spin-up and spin-down states are represented by the black and red lines in the band structure. The projected density of states (pDOS) of the Si atoms at the edge are shown in e