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首页> 外文期刊>The European physical journal, B. Condensed matter physics >GGA+U study of the incorporation of iodine in uranium dioxide
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GGA+U study of the incorporation of iodine in uranium dioxide

机译：GGA + U研究二氧化铀中碘的掺入

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Ab initio calculations based on the Density Functional Theory are carried out in order to investigate the incorporation of iodine in uranium dioxide. The GGA+U approximation is used to describe the strong correlations of uranium 5f electrons. We studied several defects that are likely to accommodate the incorporation of iodine in the material, such as uranium and oxygen vacancies, divacancy and Schottky defects. We find the iodine atoms to be stable in a neutral Schottky defects, with an incorporation energy of —1.3 eV. This result may account for the solubility of iodine in uranium dioxide observed experimentally. We also notice that the incorporation of iodine involves steric and electronic contributions. The larger the defect iodine is incorporated in, the lower is its incorporation energy. Besides, we find iodine to be charged —1, thus getting the stable electronic configuration of rare gases. We also highlight the fact that the use of GGA+U increases the number of metastable states (non global energy minima), compared to the LDA/GGA approximations. Consequently, special care has to be taken on the 5f electronic occupancies in order to ensure that the absolute energy minimum has been reached.
机译：为了研究碘在二氧化铀中的掺入，进行了基于密度泛函理论的从头算计算。 GGA + U近似值用于描述铀5f电子的强相关性。我们研究了几种可能在材料中掺入碘的缺陷，例如铀和氧的空位，空位和肖特基缺陷。我们发现碘原子在中性的肖特基缺陷中稳定，结合能为-1.3 eV。该结果可以解释实验观察到的碘在二氧化铀中的溶解度。我们还注意到，碘的掺入涉及空间和电子贡献。碘的掺入量越大，其掺入能越低。此外，我们发现碘带电为-1，从而获得了稀有气体的稳定电子结构。我们还强调了这样一个事实，与LDA / GGA近似值相比，使用GGA + U会增加亚稳态的数量（非全局能量最小值）。因此，必须特别注意5f电子占用率，以确保达到绝对最低能量。

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