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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.
Cited literature [115 references]
https://hal-cea.archives-ouvertes.fr/cea-02066753
Contributor : Michel Freyss <>
Submitted on : Monday, May 6, 2019 - 11:30:48 AM
Last modification on : Monday, May 10, 2021 - 5:32:03 PM
Contributor : Michel Freyss <>
Submitted on : Monday, May 6, 2019 - 11:30:48 AM
Last modification on : Monday, May 10, 2021 - 5:32:03 PM