Advances in first-principles modelling of point defects in UO 2 : f electron correlations and the issue of local energy minima - Archive ouverte HAL Access content directly
Journal Articles Journal of Physics: Condensed Matter Year : 2013

Advances in first-principles modelling of point defects in UO 2 : f electron correlations and the issue of local energy minima

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Abstract

Over the last decade, a significant amount of work has been devoted to point defect behaviour in UO 2 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 UO 2 properties to the more recent determination of activation energies for self-diffusion in UO 2 , as well as a comparison with their experimental counterparts. We also discuss the efficiency of the three known methods developed to circumvent the presence of metastable states, namely occupation matrix control, U-ramping and quasi-annealing.
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cea-02066753 , version 1 (06-05-2019)

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B. Dorado, M. Freyss, B. Amadon, M. Bertolus, G. Jomard, et al.. Advances in first-principles modelling of point defects in UO 2 : f electron correlations and the issue of local energy minima. Journal of Physics: Condensed Matter, 2013, 25 (33), pp.333201. ⟨10.1088/0953-8984/25/33/333201⟩. ⟨cea-02066753⟩
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