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48-atom supercell of anatase employed to define model C-doped structures. The large and small spheres represent the Ti and O atoms, respectively. The O atoms labeled by 0–9 are the sites to be replaced with C atoms. The , , and axes are along the crystallographic , , and directions, respectively.
DOS plots calculated for one-C-doped anatase (a) Comparison of the total DOS with the partial DOS plots for the Ti and the C states. (b) Partial DOS plots for the C , C , and C states. The Fermi level is indicated by the dashed line.
Spin density distribution around the C atom(s) in (a) one-C-atom doped and (b) two-C-atom doped . The contour maps were drawn on the horizontal plane containing the C atom(s).
Values of the C⋯C distance, the relative energies and , and the magnetic moment on each C atoms calculated for the (i, j) structure of the two-C-atom doped anatase . For each (i, j) structure, the energy of the lower-energy state (either FM or AFM) is given with respect to that of the (0, 1) structure, i.e., . For each (i, j) structure, the energy of the FM state is given with respect to that of the AFM state, i.e., .
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