Point defects in uranium dioxide

Formation energies of oxygen and uranium vacancies, interstitials and Frenkel pairs as well as Schottky trio defect energies in uranium dioxide are calculated by means of the linear muffin-tin orbital supercell method in the atomic sphere approximation. These ab initio results are in qualitative agreement with experiment and they confirm previous calculations based on semiempirical interaction models. Nevertheless, the gap between some experimental and theoretical values is still not resolved.