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Bulletin of the Russian Academy of Sciences: Physics

, Volume 81, Issue 9, pp 1086–1089 | Cite as

Ab initio study of alkaline-earth halide scintillators doped with Eu2+ ions

  • A. S. Myasnikova
  • A. O. Vasilkovskiy
  • A. I. Bogdanov
  • R. Yu. Shendrik
  • E. V. Kaneva
  • A. A. Shalaev
Article

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.

Keywords

ab initio quantum chemical calculations inorganic scintillators density functional theory BaBrI:Eu2+ and BaСlI:Eu2+ crystals band-gap width 

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Copyright information

© Allerton Press, Inc. 2017

Authors and Affiliations

  • A. S. Myasnikova
    • 1
  • A. O. Vasilkovskiy
    • 1
  • A. I. Bogdanov
    • 1
    • 2
  • R. Yu. Shendrik
    • 1
    • 3
  • E. V. Kaneva
    • 1
  • A. A. Shalaev
    • 1
    • 3
  1. 1.Vinogradov Institute of Geochemistry, Siberian BranchRussian Academy of SciencesIrkutskRussia
  2. 2.Irkutsk National Research Technical UniversityIrkutskRussia
  3. 3.Irkutsk State UniversityIrkutskRussia

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