Fig. 8: Electronic structure of the possible (meta)stable □O configurations in TiO2 anatase.
From: Evolutionary computing and machine learning for discovering of low-energy defect configurations
Isosurfaces for: a the simple vacancy, c the split vacancy, and e the delocalized vacancy plotted for the valence electron density projected onto the defect-induced level. Isosurfaces levels are shown at 0.005 e Å−3. Electronic density of states for these configurations, calculated at the HSE15 level using a 2 × 2 × 2 k-point mesh: b the simple vacancy, d the split vacancy, and f the delocalized vacancy. The dotted lines represent the Fermi level. The gray areas emphasize occupied states. The energy is referenced with respect to the valence band maximum (VBM).
