Ab initio analysis of some fluoride and oxide structures doped with Pr and Yb
| Autor: | J.F. Rivas-Silva, J. S. Durand-Niconoff, N. Aquino, A. Flores-Riveros |
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| Rok vydání: | 2004 |
| Předmět: |
Zirconium
Electronic correlation Band gap Chemistry Inorganic chemistry Doping Ab initio chemistry.chemical_element Electronic structure Configuration interaction Condensed Matter Physics Atomic and Molecular Physics and Optics Ion Condensed Matter::Materials Science Physical chemistry Physical and Theoretical Chemistry |
| Zdroj: | International Journal of Quantum Chemistry. 97:815-825 |
| ISSN: | 1097-461X 0020-7608 |
| DOI: | 10.1002/qua.10779 |
| Popis: | Doping effects are analyzed by means of the ab initio perturbed ion (aiPI) method via substitution of the fluorides and oxides of zirconium, hafnium, and thorium. Lattice relaxation is simulated through the calculation of vibrational breathing modes and substitutional effects on the compound are thereby analyzed. In addition, the band gaps (in the pure species) and impurity levels (where substitutional ions Pr+4 and Yb+3 are considered in the doped species) of the fluorides are estimated via the transition energy calculated at the aiPI-optimized geometry of the pure and doped crystal clusters by means of the configuration interaction with single excitations (CIS) method that accounts for electronic correlation. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004 |
| Databáze: | OpenAIRE |
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