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(Color) Initial atomic configurations of models investigated, containing one and two N atoms: (a) Two N atoms are at the nearest neighbor (NN) O sites to ; (b) one N is at the nearest neighbor O site, and the other is at the second nearest neighbor (SNN) O site to ; (c) two N are at the second nearest neighbor O sites to .
Calculated band structures: (a) energy band structures of a simple ; (b) energy band structures of the model A, containing one and two N atoms.
Schematic illustration of N incorporation effects: (a) N-induced atomistic relaxation around . (1) Electron transfer from to N atoms; (2) outward movement of ions due to the increase in Coulomb repulsion; (b) N-induced elimination of leakage paths; (3) drastic level elevation due to the decrease in attractive Coulomb interaction from ions around ; (4) removal of leakage paths due to the elimination of a level.
Total energy differences compared to that of model A.
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