Electron redistribution in low-dimensional oxide structures
Résumé
We discuss several aspects of electron redistributions in low-dimensional oxides: surfaces, ultra-thin films or clusters. We rely upon a combination of first principles density functional calculations, Bader analysis and an analytical model, the bond electron transfer model, that we derive and which is valid whatever the covalent strength of the anion–cation bonding. We show that, despite the fact that nearly bulk-like charges are found on low-coordinated sites, there usually exists a strong increase of the covalent character of the oxygen–cation bonds, which is reflected in experimentally measurable quantities. On polar orientations, we discuss the efficiency of various processes yielding a cancellation of the macroscopic dipole moment.