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(a) core level for N doped and pure anatase . (b) Valence-band spectra of N doped and pure anatase . The inset shows the magnified region of the occupied state within the gap.
(a) Structure of pure anatase; (b) vacancy defect complex with O opposite N; (c) “Merging” of two O into central position. In (b) and (c), the ion is obscured from this viewpoint.
Theoretical electronic structures for pure, N doped, and N doped plus O vacant .
(a) Theoretical angular-momentum resolved components of Ti, O for pure . (b) Theoretical angular-momentum resolved components of Ti, O, and N for N doped with oxygen vacancies. The curves are normalized with respect to the maximum in each case.
(a) Theoretical DOS and the experimental valence band for pure anatase . (b) Theoretical DOS and the experimental valence band for N doped anatase . The curves have been scaled to equal peak height.
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