We report ab initio calculations of the structural, electronic, optical, and thermodynamic
properties of plutonium oxides (PuO 2 and β-Pu 2 O 3). In order to describe the basic …

The electronic structure and properties of Pu O 2 and Pu 2 O 3 have been studied from first
principles by the all-electron projector-augmented-wave method. The local density …

A systematic comparison of the structures and electronic and optical properties of U 3 O 8 in
the c2mm, $ P\bar {6} 2 m $, and P21/m structures (the α, β, and γ phases, respectively) is …

The unoccupied density of states of α-plutonium metal, plutonium sesquioxide (α-Pu 2 O 3)
and plutonium dioxide (PuO 2) have been measured using inverse photoemission …

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 …

In this article, we performed accurate ab initio calculations in order to address the influence
of electronic correlations on the surface stability of PuO 2. Various terminations of the …

The electronic structures of cubic PuH2 and hexagonal PuH3 have been calculated by
combining the full potential linearized augmented plane wave method (FLAPW) with the …

Based on the non-local van der Waals density functional (vdW-DF)+ U scheme, we carry out
the ab initiomolecular dynamics (AIMD) study of the interaction dynamics for H 2 …

By performing first-principles calculations plus quasi-annealing simulations, we
systematically study the ground-state electronic and optical properties for PuO 2 and α-Pu 2 …

Study of the water-plutonium oxide interaction is of fundamental importance in the corrosion
of plutonium materials. In the present work, we report the results of adsorption and …