Boris Dorado

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The present highlight reviews recent advances in first-principles modelling of radiation damage in UO2. It focuses on the influence of strong correlations and the problem of metastable states that occur with some approximations that localize electrons, in particular the density functional theory (DFT)+U approximation. It gives an illustration that DFT+U(More)
We use first-principles calculations to provide direct evidence of the effect of aluminum, gallium, iron and uranium on the dynamical stability of δ-plutonium. We first show that the δ phase is dynamically unstable at low temperature, as seen in experiments, and that this stability directly depends on the plutonium 5f orbital occupancies. Then, we(More)
Over the last decade, a significant amount of work has been devoted to point defect behaviour in UO2 using approximations beyond density functional theory (DFT), in particular DFT + U and hybrid functionals for correlated electrons. We review the results of these studies from calculations of bulk UO2 properties to the more recent determination of activation(More)
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