(a) The computational models for the GSV systems. Here, three carbon atoms around the atomic vacancy in a 6 × 6 supercell are labeled by C1, C2, and C3, respectively. Inset: the spin density distribution around the vacancy. (b) The total MM of GSV as a function of the doping concentration (x). Inset: C1-C2 and C1-C3 bond lengths as a function of x.
The spin-polarized band structures and the spatial maps of four selected states at Γ point of the GSVs without carrier doping.
The spin-polarized total and pz DOS of GSV, and , and pz PDOS of C1 and C3 atoms in GSV with different carrier doping concentrations, (a) x = 0, (b) x = −1.0, and (c) x = 1.0. Here, EF is set to zero for clarity.
The energy difference ( ) of the GSV (n = 6) as a function of the doping concentration (x) and corresponding TC .
The magnetism populations (in ) along the labeled lines in inset under different carrier doping concentrations x in the GSV (n = 6).
(a) The optimized structure of GSV adsorbed on Cu(111) surface. (b) The spin density map of GSV on Cu(111) surface with the vacancy locating on the atop site of Cu(111) surface. Inset: the vacancy on the hollow (hcp) site.
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