Bands versus bonds in electronic-structure theory of metal oxides: Application to luminescence of copper in zinc oxide
| Autor: | J. K. Berkowitz, B. G. DeBoer, K. C. Mishra, E. A. Dale, Keith H. Johnson, P. C. Schmidt |
|---|---|
| Rok vydání: | 1990 |
| Předmět: |
chemistry.chemical_classification
Materials science Inorganic chemistry chemistry.chemical_element Electronic structure Zinc Copper Metal Condensed Matter::Materials Science chemistry Condensed Matter::Superconductivity visual_art Density of states visual_art.visual_art_medium Physics::Chemical Physics Luminescence Electronic band structure Inorganic compound |
| Zdroj: | Physical Review B. 42:1423-1430 |
| ISSN: | 1095-3795 0163-1829 |
| DOI: | 10.1103/physrevb.42.1423 |
| Popis: | The fundamental issue of ``bands versus bonds'' in metal oxides is addressed through the direct comparison of results from scattered-wave cluster-molecular-orbital and augmented-spherical-wave band-structure calculations for zinc oxide and copper-impurity systems therein. It is shown that there is a close correspondence between the two types of calculations, both in regard to pure zinc oxide and the copper-impurity systems. The results lead to a coherent understanding of the luminescence of copper in zinc oxide. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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