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Ab initio cluster calculations for the absorption energies of F and F+ centers in bulk ZnO

✍ Scribed by Fink, Karin


Book ID
120345708
Publisher
Royal Society of Chemistry
Year
2005
Tongue
English
Weight
619 KB
Volume
7
Category
Article
ISSN
1463-9076

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Ab initio calculations for absorption an
✍ J. F. Rivas-Silva; L. RodrΓ­guez-Merino; M. Berrondo; A. Flores-Riveros πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 156 KB πŸ‘ 1 views

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