48 citations · 83 across the 3 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2014★ 24 cited
The different roles of Pu-oxide overlayers in the hydrogenation of Pu-metal: An ab initio molecular dynamics study based on vdW-DFT+U
Bo Sun, Haifeng Liu, Haifeng Song +4
Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H impingem…
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…