Skip to Main content Skip to Navigation
Journal articles

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

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.
Complete list of metadatas

Cited literature [115 references]  Display  Hide  Download

https://hal-cea.archives-ouvertes.fr/cea-02066753
Contributor : Michel Freyss <>
Submitted on : Monday, May 6, 2019 - 11:30:48 AM
Last modification on : Tuesday, April 28, 2020 - 11:28:09 AM

Identifiers

Citation

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, IOP Publishing, 2013, 25 (33), pp.333201. ⟨10.1088/0953-8984/25/33/333201⟩. ⟨cea-02066753⟩

Share

Metrics

Record views

82