The Electronic Structure of the Alkaline-Earth Oxides. V. Peculiarities of the Hole-Trapping in NaF and MgO
| Autor: | I. R. Rubin, V. A. Lobatch, P. V. Lushnikov |
|---|---|
| Rok vydání: | 1990 |
| Předmět: |
chemistry.chemical_classification
Oxide chemistry.chemical_element Mineralogy Trapping Electronic structure Condensed Matter Physics Oxygen Molecular physics Electronic Optical and Magnetic Materials Delocalized electron chemistry.chemical_compound chemistry Physics::Atomic and Molecular Clusters Cluster (physics) Rectangular potential barrier Inorganic compound |
| Zdroj: | physica status solidi (b). 161:647-660 |
| ISSN: | 1521-3951 0370-1972 |
| DOI: | 10.1002/pssb.2221610219 |
| Popis: | Calculations are made for clusters simulating the Vk-center in NaF and a hypothetic self-trapped hole in MgO within the embedded cluster approach. The “non-ionic” charge configuration of MgO, described earlier, is analysed as a possible cause of the absence of the hole self-trapping manifestations in the oxide according to the mechanism known for NaF. Due to the delocalization of oxygen 2p-states the hole orbital is oriented, in contrast to NaF, perpendicularly to the 2-anion quasi-molecule axis, while the hole state itself lies close to the top of the potential barrier bonding this state. [Russian Text Ignored.] |
| Databáze: | OpenAIRE |
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