Electronic structure of a uranium impurity center in zircon |
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| Authors: | M V Ryzhkov A L Ivanovskii A V Porotnikov Yu V Shchapova S L Votyakov |
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| Institution: | (1) Institute of Solid State Chemistry, Ural Division, Russian Academy of Sciences, Ekaterinburg, Russia;(2) Institute of Geology and Geochemistry, Ural Division, Russian Academy of Sciences, Ekaterinburg, Russia |
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| Abstract: | The electronic structure of a large fragment of the crystal lattice of zircon ZrSiO4 with a uranium impurity atom replacing the zirconium atom was investigated using the completely relativistic discrete variation (DV) cluster method. The results are compared with the data of a similar calculation of the ideal ZrSiO4 crystal. An analysis of the overlap populations and effective charges on the atoms of the matrix and impurity showed that chemical binding of uranium with the environment is covalent, and the electron density redistribution caused by this substitution changes not only the impurity and the nearest environment, but also the atoms of the next coordination spheres. |
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| Keywords: | cluster calculation relativistic effects chemical bond between the U impurity and the ZrSiO4 matrix |
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