Abstract
A study of thorium atoms implanted in silicon oxide was carried out within the density functional theory method. The charge properties of Th in the ThO2:nSiO2 and Th:nSiO2 compounds, where Th acts as an interstitial and substitutional impurity in cristobalite, have been studied. Geometric optimization of structures is carried out with allowance for electron-electron interactions, self-consistent distribution of electron density is investigated, and Bader effective charges are estimated.
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