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note
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The band gap is not underestimated when hybrid functionals are used; for example, the computed gap is 3.9 eV with the B3LYP functional. However, the energies of the N 2p states are not significantly different when using B3LYP: 0.10 eV (vs 0.14 eV with PBE) and 0.64 eV (vs 0.73 eV with PBE) for substitutional and interstitial nitrogen, respectively.
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note
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For the rutile polymorph, geometry optimizations have been obtained at a low-symmetry k-point.
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