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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Rast, H.E., Fry, J.L., and Caspers, H.H., J. Chem. Phys., 1967, vol. 46, no. 4, p. 1460.
Neogy, D. and Purohit, T., Phys. Status Solidi (b), 1987, vol. 139, no. 2, p. 519.
Carnall, W.T., et al., J. Chem. Phys., 1989, vol. 90, no. 7, p. 3443.
Weller, P.F. and Kucza, J.A., J. Appl. Phys., 1964, vol. 35, no. 6, p. 1945.
Dieke, G.H., et al., Spectra and Energy Levels of Rare Earth Ions in Crystals, New York: Interscience, 1968.
Radzhabov, E.A. and Kozlovsky, V.A., Phys. Procedia, 2015, vol. 76, p. 47.
Mysovsky, A.S., et al., Phys. Rev. B, 2011, vol. 84, no. 6, p. 064133.
Popov, N., et al., Radiat. Meas., 2016, vol. 90, p. 55.
Pantazis, D.A. and Neese, F., J. Chem. Theory Comput., 2009, vol. 5, no. 9, p. 2229.
Neto, A.C. and Jorge, F.E., Chem. Phys. Lett., 2013, vol. 582, p. 158.
Neto, A.C., et al., J. Mol. Struct.: THEOCHEM, 2005, vol. 718, no. 1, p. 219.
Hay, P.J. and Wadt, W.R., J. Chem. Phys., 1985, vol. 82, no. 1, p. 270.
http://classic.chem.msu.su/gran/firefly/index.html.
Kohn, W. and Sham, L.J., Phys. Rev., 1965, vol. 140, no. 4A, p. A1133.
Perdew, J.P. and Zunger, A., Phys. Rev. B, 1981, vol. 23, no. 10, p. 5048.
Kresse, G. and Furthmüller, J., Comput. Mater. Sci., 1996, vol. 6, no. 1, p. 15.
Roos, B.O., et al., Chem. Phys., 1980, vol. 48, no. 2, p. 157.
Karlstrom, G., et al., Comput. Mater. Sci., 2003, vol. 28, no. 2, p. 222.
Finley, J., et al., Chem. Phys. Lett., 1998, vol. 288, no. 2, p. 299.
Malmqvist, P., Roos, B.O., and Schimmelpfennig, B., Chem. Phys. Lett., 2002, vol. 357, no. 3, p. 230.
Roos, B.O., et al., J. Phys. Chem. A, 2008, vol. 112, no. 45, p. 11431.
Roos, B.O., et al., J. Phys. Chem. A, 2004, vol. 108, no. 15, p. 2851.
Sadoc, A., Broer, R., and de Graaf, C., J. Chem. Phys., 2007, vol. 126, no. 13, p. 134709.
Lopez-Moraza, S., Pascual, J.L., and Barandiaran, Z., J. Chem. Phys., 1995, vol. 103, no. 6, p. 2117.
http://hpc.icc.ru.
http://clu.nusc.ru.
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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