Stabilization Mechanisms of LaFeO 3 (010) Surfaces Determined with First Principles Calculations

Density functional theory is used to determine the stabilization mechanisms of LaFeO 3 (010) surfaces over a range of surface oxygen stoichiometries. For the stoichiometric LaO surface, and for reduced surface terminations, an electron‐rich surface is needed for stabilization. By contrast, in the case of the stoichiometric FeO 2 surface and oxidized surface terminations with low‐coordinated oxygen atoms, a hole‐rich surface is needed for stabilization. The calculations further predict that low coordinated oxygen atoms are more stable on LaO‐type surface terminations than on FeO 2 ‐type surface terminations due to relatively strong electron transfer. In addition to these electronic effects, atomic relaxation is found to be an important contributor to charge compensation, with LaO‐type surface terminations exhibiting larger atomic relaxations than FeO 2 ‐type surface terminations. As a result, there is a significant contribution from the sublayers to charge compensation in LaO‐type surface terminations.