The Electronic Structure of the Alkaline-Earth Oxides. I. The Differences between MgO and LiF, NaF Electronic Structures
| Autor: | Vladlen P. Zhukov, B. E. Kulyabin, V. A. Lobatch, N. I. Medvedeva |
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| Rok vydání: | 1990 |
| Předmět: |
Electron density
Chemistry Mineralogy Electronic structure Condensed Matter Physics Molecular physics Electron localization function Electronic Optical and Magnetic Materials Ion Condensed Matter::Materials Science Atomic radius Condensed Matter::Superconductivity Physics::Atomic and Molecular Clusters Density of states Local-density approximation Electronic band structure |
| Zdroj: | physica status solidi (b). 158:239-248 |
| ISSN: | 1521-3951 0370-1972 |
| DOI: | 10.1002/pssb.2221580123 |
| Popis: | The energy band structures of MgO, LiF, and NaF are calculated by the LMTO method with a set of different atomic spheres radii. It is shown that MgO is distinct from fluorides in that a pure ionic charge distribution is not achieved. Such a behaviour of the electron density is explained by the presence of a potential barier inside the oxygen atomic sphere near its boundary. As a consequence the charge configuration of MgO is suggested to be close to Mg2+O− plus one electron distributed in the interionic region. [Russian Text Ignored] |
| Databáze: | OpenAIRE |
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