Density functional calculations were used to investigate the stability of point defects. Correlation effects were taken into account within the density functional theory approach, as implemented in the Vienna ab initio simulation package. The formation energies of both intrinsic and extrinsic point defects, i.e. vacancies, interstitials, Frenkel pairs and Schottky trio defects, were calculated. The results were compared with available experimental data and were also considered with regard to previous calculations based upon conventional functionals, such as the local spin-density approximation and generalized gradient approximations.

Correlation Effects and Energetics of Point Defects in Uranium Dioxide - a First-Principles Investigation. F.Gupta, G.Brillant, A.Pasturel: Philosophical Magazine, 2007, 87[16-17], 2561-9