Abstract
The features of the electronic structure and chemical bond in orthophosphates LnPO4 (Ln = Ce, Nd, and Sm) with the monazite structure are studied by the ab initio discrete variation method within the cluster model. The relative radiation stability of these phases is discussed with the use of the calculated parameters of the electronic spectrum, bond population values, and effective atomic charges.
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References
Y. Ni, J. M. Hughes, and A. N. Mariano, Am. Mineral, 80, 21–26 (1995).
F. S. Spear and J. M. Pyle, Rev. Mineral. Geochem., 48, 293–335 (2002).
A. Meldrum, L. A. Boatner, and R. C. Ewing, Phys. Rev., B56, 13805–13813 (1997).
A. Meldrum, L. A. Boatner, W. J. Weber, and R. C. Ewing, Geochim. Cosmochim. Acta, 62, 2509–2520 (1998).
A. Meldrum, L. A. Boatner, and R. C. Ewing, Mineral. Mag., 64. 185–194 (2000).
A. M. Seydoux-Guillaume, R. Wirth, A. Deutsch, and U. Scharer, Geochim. Cosmochim. Acta, 68, 2517–2527 (2004).
A. M. Seydoux-Guillaume, R. Wirth, and J. Ingrin, Eur. J. Min., 19, 7–14 (2007).
H. Schlenz, J. Heuser, A. Neumann, S. Schmitz, and D. Bosbach, Z. Kristallograph.-Crystalline Mater., 228, 113–123 (2013).
F. Lu, Y. Shen, X. Sun, Z. Dong, R. C. Ewing, and J. Lian, Acta Mater., 61, 2984–2992 (2013).
H. M. Naguib and R. Kelly, Radiat. Effects, 25, 1–12 (1975).
L. W. Hobbs, Nucl. Instr. Meth., B91, 30–42 (1994).
S. X. Wang, L. M. Wang, R. C. Ewing, and R. H. Doremus, J. Non-Cryst. Solids, 238, 214–224 (1998).
K. Trachenko, M. T. Dove, T. Geisler, I. Todorov, and B. Smith, J. Phys. Condens. Matter., 16, S2623–S2627 (2004).
G. R. Lumpkin and B. C. Chakoumakos, Am. Mineral., 73, 1405–1419 (1988).
M. V. Ryzhkov, T. A. Denisova, V. G. Zubkov, and L. G. Maksimova, J. Struct. Chem., 41, 927–934 (2000).
F. V. Averill and D. E. Ellis, Chem. Phys., 59, 6412–6418 (1977).
O. Gunnarsson and B. I. Lundqvist, Phys. Rev., B13, 4274–4298 (1976).
M. V. Ryzhkov, J. Struct. Chem., 39, 933–937 (1998).
N. Adelstein, B. S. Mun, H. L. Ray, P. N. Ross, J. B. Neaton, and L. C. De Jonghe, Phys. Rev., B83, art. 205104 (2011).
S. L. Votyakov, Yu. V. Shchapova, V. V. Khiller, N. S. Vinogradova, S. P. Glavatskikh, A. V. Porotnikov, O. L. Galakhova, E. G. Vovkotrub, V. N. Strekalovskii, A. L. Ivanovskii, M. V. Kuznetsov, M. V. Ryzhkov, and E. V. Shalaeva, Litosfera, No. 4, 158–172 (2012).
M. V. Ryzhkov, V. P. Dotsenko, O. Yu. Batezat, N. P. Efryushina, and V. A. Gubanov, J. Struct. Chem, 32, 19–25 (1991).
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Original Russian Text © 2014 N. S. Vinogradova, Yu. V. Shchapova, S. L. Votyakov, M. V. Ryzhkov, A. L. Ivanovskii†.
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Translated from Zhurnal Strukturnoi Khimii, Vol. 55, No. 5, pp. 855–861, September–October, 2014.
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Vinogradova, N.S., Shchapova, Y.V., Votyakov, S.L. et al. Electronic structure and relative radiation stability of orthophosphates LnPO4 (Ln = Ce, Nd, Sm). J Struct Chem 55, 809–815 (2014). https://doi.org/10.1134/S0022476614050023
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DOI: https://doi.org/10.1134/S0022476614050023