Ab initio calculations for absorption an
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J. F. Rivas-Silva; L. RodrΓguez-Merino; M. Berrondo; A. Flores-Riveros
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Article
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2000
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John Wiley and Sons
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English
β 156 KB
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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