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Defect energy calculations of alkali chlorides using ab initio potentials

✍ Scribed by Upendra Puntambekar; J.M. Recio; Ravindra Pandey


Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
188 KB
Volume
85
Category
Article
ISSN
0038-1098

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Ab initio calculations for absorption an
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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