Abstract
To investigate the solubility of cerium in La2Ti2O7, the density functional theory plus Hubbard U correction (DFT + U) approach is employed. The geometrical structure, solution energy and electronic structure of La2−yCeyTi2O7 (0 ≤ y ≤ 2) have been analyzed. The results reveal that the La2Ti2O7–Ce2Ti2O7 solid solution exits over the entire range of cerium content. The calculated increase in the O48f positional parameter, x, with increasing cerium content, may indicate the increased radiation resistance. The results of the density of states distribution and the Bader charge for each ion in La2Ti2O7–Ce2Ti2O7 solid solution suggest that cerium exhibits a reduced charge state in the solid solution.
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