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Bulletin of the Russian Academy of Sciences: Physics

, Volume 81, Issue 9, pp 1141–1145 | Cite as

Theoretical study of divalent samarium defects in lanthanum fluoride crystals

  • N. V. Popov
  • A. S. Mysovsky
  • N. G. Chuklina
  • E. A. Radzhabov
Article

Abstract

The results from a theoretical study of the electron structure of an impurity rare-earth Sm2+ defect in a LaF3 crystal are presented. The electron energy levels of the rare-earth impurity defect and the transitions between them are studied using the multiconfigurational CASSCF/CASPT2 method. The absorption spectrum obtained during the calculations is consistent with the experimental data. Based on our model, we can state definitively that a vacancy on an anion sublattice serves as a charge compensator for a divalent ion.

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Copyright information

© Allerton Press, Inc. 2017

Authors and Affiliations

  • N. V. Popov
    • 1
    • 2
  • A. S. Mysovsky
    • 1
    • 2
  • N. G. Chuklina
    • 1
    • 2
  • E. A. Radzhabov
    • 1
  1. 1.Vinogradov Institute of Geochemistry, Siberian BranchRussian Academy of SciencesIrkutskRussia
  2. 2.Irkutsk National Research Technical UniversityIrkutskRussia

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