48 citations · 84 across the 6 of their papers we have counts for
Showing 2012Show all
2 papers · 1 filter
cond-mat.mtrl-sci2012★ 11 cited
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) + study of the energetics of charged and neutral oxygen defects in both PuO and -PuO, and present…
cond-mat.mtrl-sci2012★ 48 cited
First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity
Bo Sun, Haifeng Liu, Haifeng Song +4
The (111), (110), and (001) surfaces properties of PuO2 are studied by using density-functional theory+U method. The total-energy static calculations determine the relative order o…