First-principles study of the surfaces of zirconia

Abstract

We have studied the surfaces of zirconia $({\mathrm{ZrO}}_{2})$ by first-principles calculations using density functional theory. We predict surface energies and relaxations for the principal surfaces of different bulk phases of zirconia. We find that the stoichiometric tetragonal(111) and monoclinic(1\ifmmode\bar\else\textasciimacron\fi{}11) are the most stable surfaces. We find a strong linear correlation between surface energies before and after relaxing the surface ions. Our predicted surface energies also provide insight into the tetragonal-monoclinic phase transition in small ${\mathrm{ZrO}}_{2}$ particles.