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http://hdl.handle.net/2445/9948
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| Títol: | Ground and excited states of KNiF3: An ab initio cluster-model approach |
| Autor: | Casanovas, J.
Illas i Riera, Francesc |
| Matèria: | Narrow-band systems
Excitons and related phenomena
Theories and models of many-electron systems
Intermediate-valence solids
Química quàntica
Química de superfícies |
| Data de publicació: | 1994 |
| Publicat per: | The American Physical Society |
| Resum: | Finite cluster models and a variety of ab initio wave functions have been used to study the electronic structure of bulk KNiF3. Several electronic states, including the ground state and some charge-transfer excited states, have been considered. The study of the cluster-model wave functions has permitted an understanding of the nature of the chemical bond in the electronic ground state. This is found to be highly ionic and the different ionic and covalent contributions to the bonding have been identified and quantified. Finally, we have studied the charge-transfer excited states leading to the optical gap and have found that calculated and experimental values are in good agreement. The wave functions corresponding to these excited states have also been analyzed and show that although KNiF3 may be described as a ligand-to-metal charge-transfer insulator there is a strong configuration mixing with the metal-to-metal charge-transfer states. |
| Nota: | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.50.3789 |
| És part de: | Physical Review B, 1994, vol. 50, núm. 6, p. 3789-3798. |
| URI: | http://hdl.handle.net/2445/9948 |
| ISSN: | 0163-1829 |
| Apareix en les col·leccions: | Articles publicats en revistes (Química Física)
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