Theoretical Calculations for Lattice Defects in Oxide

Yasunori Kaneta

Authors: Yasunori KANETA¹, Hua-Yun GENG¹, Ying CHEN¹, Misako IWASAWA², Toshiharu Ohnuma² and Motoyasu KINOSHITA²

¹Department of Quantum Engineering and System Science School of Engineering,
The University of Tokyo, Tokyo, Japan

²Department Materials Science Research Laboratory,
Central Research Institute of Electric Power Industry, Tokyo, Japan

Energy band structures of oxide materials, especially of uranium dioxide (UO2), are calculated based on first principles method. The generalized gradient approximations (GGA) and additional coulomb interaction correction (+U) for 5f electrons on uranium are important to reproduce electronic and structural properties of UO2 observed by experiments. Stabilities of various defect structures, including impurities of xenon atoms, are calculated based on GGA+U。

Keywords: first principles calculations, oxide, uranium dioxide, lattice defects