Fig. 4: Electrostatic potential energy profile and LDOS.
From: Finite-size correction for slab supercell calculations of materials with spontaneous polarization
a WZ ZnO(0001) (1 × 1) five BL slab to which no passivation is applied and breakdown has occurred, i.e., the charge has been transferred from one side of the slab to the other. b WZ ZnO(0001) (2 × 2)-Oad 13 BL slab for which the O dbs on the left surface has been passivated using the proposed passivation scheme. The planar-averaged and the macroscopic electrostatic potential energies are shown as blue and red solid lines, respectively. The LDOS along the z-axis (axis perpendicular to the slab surfaces) is resolved for each Zn–O BL and shown in gray. The energy of the highest occupied state is set to 0 eV.
