First-principles calculation of point defects in uranium dioxide

Misako Iwasawa, Ying Chen, Yasunori Kaneta, Toshiharu Ohnuma, Hua Yun Geng, Motoyasu Kinoshita

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102 Citations (Scopus)


A first-principles calculation for uranium dioxide (UO2) in an antiferromagnetic structure with four types of point defects, uranium vacancy, oxygen vacancy, uranium interstitial, and oxygen interstitial, has been performed by the projector-augmented-wave method with generalized gradient approximation combined with the Hubbard U correction. Defect formation energies are estimated under lattice relaxation for supercells containing 1, 2, and 8 unit cells of UO2. The electronic structure, the atomic displacement and the stability of defected systems are obtained, and the effects of cell sizes on these properties are discussed. The results form a self-consistent dataset of formation energies and atomic distance variations of various point defects in UO2 with relatively high precision. We show that a supercell with 8 UO2 unit cells or larger is necessary to investigate the defect behavior with reliable precision, since point defects have a wide-ranging effect, not only on the first nearest neighbor atoms of the defect, but on the second neighbors and on more distant atoms.

Original languageEnglish
Pages (from-to)2651-2657
Number of pages7
JournalMaterials Transactions
Issue number11
Publication statusPublished - 2006 Nov


  • Density functional theory
  • Electronic structure
  • First-principles method
  • Formation energy
  • Generalized gradient approximation
  • Hubbard U correction
  • Lattice relaxation
  • Point defect
  • Projector-augmented-wave method
  • Uranium dioxide


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