The formation energies of O and U vacancies, interstitials and Frenkel pairs, as well as Schottky trio defect energies, were calculated by using the linear muffin-tin orbital super-cell method in the atomic sphere approximation. These  ab initio  results were found to be in qualitative agreement with experiment, and they confirmed the results of previous calculations that were based upon semi-empirical interaction models. A discrepancy between certain experimental and theoretical values was not resolved.

T.Petit, C.Lemaignan, F.Jollet, B.Bigot, A.Pasturel: Philosophical Magazine B, 1998, 77[3], 779-86