Finite-size correction for slab supercell calculations of materials with spontaneous polarization

Abstract The repeated slab approach has become a de facto standard to accurately describe surface properties of materials by density functional theory calculations with periodic boundary conditions. For exhibiting spontaneous polarization, we show that the conventional scheme passivation pseudo hydrogen is unable realize charge-neutral surface. presence net charge induces via Gauss’s law macroscopic electric field through and results in poor size convergence respect thickness slab. We propose modified method accounts for effect describes correct bulk limits boosts thickness. robustness, reliability, superior energetics electronic structure achieved proposed are demonstrated using example polar ZnO surfaces.