ELECTRONIC STRUCTURE AND RELATIVE RADIATION STABILITY OF ORTHOPHOSPHATES LnPO4 (Ln = Ce, Nd, Sm)
N. S. Vinogradova1, Yu. V. Shchapova1, S. L. Votyakov1, M. V. Ryzhkov2, A. L. Ivanovskii2
1Zavaritsky Institute of Geology and Geochemistry, Russian Academy of Sciences, Ekaterinburg, Russia
2Institute of Solid State Chemistry, Russian Academy of Sciences, Ekaterinburg, Russia
Keywords: orthophosphates LnPO4(Ln = Ce, Nd, and Sm), ab initio calculations, electronic structure, chemical bond, radiation stability
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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