Ab initio calculations for absorption and emission energies of alkali halide crystals doped with thallium
✍ Scribed by J. F. Rivas-Silva; L. Rodríguez-Merino; M. Berrondo; A. Flores-Riveros
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 156 KB
- Volume
- 77
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
We calculate transition energies associated with optical properties of thallium doping in alkali halide crystals via an atomic cluster of minimal size where an sp-valence-shell impurity enters as a substitutional defect in the model crystal. Hartree-Fock (HF), density functional theory (DFT), and configuration interaction (CI) [CIS (CI with single excitation) and QCISD (single plus double and quadruple excitation)] calculations are performed to theoretically obtain the absorption and emission energies as vertical transitions evaluated at the ground and first excited-state optimized geometries, respectively, where the optimization is carried out separately with the HF and DFT methods.