The environmental dependence of redox energetics of PuO2 and α-Pu2O3: A quantitative solution from DFT+U calculations

Bo Sun, Haifeng Liu, Haifeng Song +4

We report a comprehensive density functional theory (DFT) + $U$ study of the energetics of charged and neutral oxygen defects in both PuO${}_2$ and $\alpha$-Pu${}_2$O${}_3$, and present…