Theoretical study of divalent samarium defects in lanthanum fluoride crystals
- Authors: Popov N.V.1,2, Mysovsky A.S.1,2, Chuklina N.G.1,2, Radzhabov E.A.1
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Affiliations:
- Vinogradov Institute of Geochemistry, Siberian Branch
- Irkutsk National Research Technical University
- Issue: Vol 81, No 9 (2017)
- Pages: 1141-1145
- Section: Article
- URL: https://journals.rcsi.science/1062-8738/article/view/185190
- DOI: https://doi.org/10.3103/S1062873817090192
- ID: 185190
Cite item
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.
About the authors
N. V. Popov
Vinogradov Institute of Geochemistry, Siberian Branch; Irkutsk National Research Technical University
Author for correspondence.
Email: brodiaga38@gmail.com
Russian Federation, Irkutsk, 664033; Irkutsk, 664074
A. S. Mysovsky
Vinogradov Institute of Geochemistry, Siberian Branch; Irkutsk National Research Technical University
Email: brodiaga38@gmail.com
Russian Federation, Irkutsk, 664033; Irkutsk, 664074
N. G. Chuklina
Vinogradov Institute of Geochemistry, Siberian Branch; Irkutsk National Research Technical University
Email: brodiaga38@gmail.com
Russian Federation, Irkutsk, 664033; Irkutsk, 664074
E. A. Radzhabov
Vinogradov Institute of Geochemistry, Siberian Branch
Email: brodiaga38@gmail.com
Russian Federation, Irkutsk, 664033
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