1.
J Phys Condens Matter
; 25(33): 333201, 2013 Aug 21.
Article
in English
| MEDLINE
| ID: mdl-23893864
ABSTRACT
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 energies for self-diffusion in UO2, 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.
2.
Phys Rev B Condens Matter
; 54(18): R12677-R12680, 1996 Nov 01.
Article
in English
| MEDLINE
| ID: mdl-9985217