Atomic and Electronic Structure of Vacancies in U02: LSDA+U Approach

We present the density functional theory calculations of UO₂ within the LSDA+U approach. For the bulk UO₂, the electronic structures of UO₂ obtained both the LDA and the LSDA+U approaches in order to elucidate the strong correlation effect. Then we performed supercell calculations to investigate the structure of different defects in UO₂, the defect formation energy, and the defect-induced changes in the electronic structure. Finally, we deduce the activation energy of Xe diffusion, which is one of fission products, through the defects in UO₂.