Surfaces are different: A perspective on structural, energetic and electronic properties of (001) surfaces of alkaline earth metal oxides as calculated with hybrid density functional theory by Andrew J. Logsdail, David Mora-Fonz, David O. Scanlon, C. Richard A. Catlow, Alexey A. Sokol

A perspective on structural, energetic and electronic properties of (001) surfaces of alkaline earth metal oxides as calculated with hybrid density functional theory by Andrew J. Logsdail, David Mora-Fonz, David O. Scanlon, C. Richard A. Catlow, and Alexey A. Sokol, is discussed. Surfaces display a positive work function, such as the extra energy required for a free electron in the solid to go through the surface dipole layer to the vacuum. Surfaces are also behind the band bending phenomenon exhibited by semiconductors. Characterizing relaxation and reconstruction in oxide surfaces represents one of the most important and challenging aspects to understand their chemical reactivity.