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 co
✦ LIBER ✦
Ab initio Cluster Calculations for the Absorption Energies of F and F+ Centers in Bulk ZnO.
✍ Scribed by Karin Fink
- Publisher
- John Wiley and Sons
- Year
- 2005
- Weight
- 8 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0931-7597
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