Fig. 5: Phase diagram constructed using selected ZnO(0001) surface phases.
From: Finite-size correction for slab supercell calculations of materials with spontaneous polarization
The DFT energies used for the construction are obtained from calculations for two different slab thicknesses and for the two discussed passivation schemes. Different colors indicate different surface phases: 0.5 ML OH adsorbed on a bulk-terminated surface (blue), a Zn vacancy in a (2 × 2) unit cell (green), and a triangular reconstruction \((\sqrt{12}\,\times\, \sqrt{12})-n3\) in which 6 Zn atoms and 3 O atoms are removed from the first two surface layers (red). The respective surface structures (top view) are shown as insets with O, Zn, and H atoms shown as red, white, and blue balls.
