1995/05/01 by L. N. Kantorovich, L.N. Kantorovich, J. M. Holender +3 · 175 citations
Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Copper-based nanomaterials and applications #Density functional theory #Density of states #Electronic and Structural Properties of Oxides #Electronic structure #Energetics #Magnesium Oxide Properties and Applications #Pseudopotential #Surface states #Valence (chemistry) #cond-mat.mtrl-sci #mtrl-th
paper · pdf · doi:10.1016/0039-6028(95)00844-6
published in Surface Science 343(3), 221-239 (Elsevier BV) · 20 pages, 13 figures (use uudecode and UNIX uncompress for each), 5 tables;the paper has been submitted to Surface Science
arxiv created 1995/05/01 · openalex publication_date 1995/12/01 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Ab initio calculations based on the density-functional pseudopotential approach have been used to study the fully relaxed structure, the electron distribution and the electronic density of states of (001) terraces, steps, corners and reverse corners, and of F-centers at these surface features on MgO. The calculations confirm earlier predictions of the relaxed structures of surface irregularities based on simple interaction models. A substantial narrowing of the band-gap is found at the surface, which for terraces and steps is due to surface states at the bottom of the conduction band, but for the corner and reverse corner is also due to surface states at the top of the valence band. The F-center formation energy decreases steadily as the coordination of the oxygen site is reduced. The energy of the F-center level shows a tendency to approach the top of the valence band as the coordination of its site decreases.