Ab initio study of alkaline-earth halide scintillators doped with Eu2+ ions |
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| Authors: | A. S. Myasnikova A. O. Vasilkovskiy A. I. Bogdanov R. Yu. Shendrik E. V. Kaneva A. A. Shalaev |
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| Affiliation: | 1.Vinogradov Institute of Geochemistry, Siberian Branch,Russian Academy of Sciences,Irkutsk,Russia;2.Irkutsk National Research Technical University,Irkutsk,Russia;3.Irkutsk State University,Irkutsk,Russia |
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| Abstract: | The results from ab initio quantum chemical calculations for inorganic scintillators BaBrI:Eu2+ and BaСlI:Eu2+ are presented. The calculations were performed using the density functional theory and the VASP software package. Estimates are made for the band-gap width of the crystals, and for the locations of 4f- and 5d-levels of Eu2+ ions with respect to the valence and conduction bands, respectively, and the possibility of using a new material based on BaСlI:Eu2+ as a scintillator is evaluated. |
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