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Electronic properties of N- and C-doped
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Image of FIG. 1.
FIG. 1.

(Color online) Primitive unit cell of the anatase crystal. and represent the bond lengths (bond angle) between Ti and O atoms. In N(C)-doped , the substitutional site of N (C) for O is marked (X). The , , and directions are [100], [010], and [001], respectively.

Image of FIG. 2.
FIG. 2.

Calculated band structure of the anatase crystal along high-symmetry lines of the irreducible Brillouin zone. The valence-band maximum is taken as the energy zero. The inset shows the Brillouin zone for the tetragonal Bravais lattice.

Image of FIG. 3.
FIG. 3.

Caculated band structure of (a) N-doped and (b) C-doped . The energy zero represents the Fermi level. The values in (a) and (b) denote the energy difference between the lowest band and the highest band.

Image of FIG. 4.
FIG. 4.

Charge characters of (a) the state (b) the state, (c) the state, and (d) the state at the point of the Brillouin zone. The charge densities of (a) and (b) [(c) and (d)] were obtained from undoped [doped] . The plot for (a) is drawn in the horizontal plane containing Ti, while those for (b), (c), and (d) are in the vertical plane containing the impurity atom. Contour spacings are .


Generic image for table
Table I.

Optimized structural parameters for the anatase crystal compared with those of FLAPW calculationsa and experiment.b

Generic image for table
Table II.

Atomic displacements of the N (C) atom in N(C)-doped relative to the position of the O atom in undoped .


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic properties of N- and C-doped TiO2