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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Original Russian Text © N.V. Popov, A.S. Mysovsky, N.G. Chuklina, E.A. Radzhabov, 2017, published in Izvestiya Rossiiskoi Akademii Nauk, Seriya Fizicheskaya, 2017, Vol. 81, No. 9, pp. 1269–1273.
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Popov, N.V., Mysovsky, A.S., Chuklina, N.G. et al. Theoretical study of divalent samarium defects in lanthanum fluoride crystals. Bull. Russ. Acad. Sci. Phys. 81, 1141–1145 (2017). https://doi.org/10.3103/S1062873817090192
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DOI: https://doi.org/10.3103/S1062873817090192