Localized basis set for plutonium

The implementation of optimal strictly localized atomic orbitals basis for plutonium (Pu) using norm-conserving pseudopotential density-functional theory (DFT) is presented. The basis set was applied to the α, β, γ, δ, δ', and ε phases of Pu, δ-Pu surface, and δ-PuGa alloys. The computed proper...

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Bibliographic Details
Published in:Physical review. B 2024-02, Vol.109 (8), Article 085124
Main Authors: Atta-Fynn, Raymond, Hernandez, Sarah C., Tutchton, Roxanne M.
Format: Article
Language:English
Subjects:
actinides
density functional theory
first-principles of calculations
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Summary:The implementation of optimal strictly localized atomic orbitals basis for plutonium (Pu) using norm-conserving pseudopotential density-functional theory (DFT) is presented. The basis set was applied to the α, β, γ, δ, δ', and ε phases of Pu, δ-Pu surface, and δ-PuGa alloys. The computed properties of the Pu phases and δ-Pu surface were in good agreement with both available experimental data and prior DFT calculations based on plane-wave methodologies. Results for the δ-PuGa alloys were also in good agreement with experimental data. Finally, the reliability of the basis set was further demonstrated by using ab initio molecular dynamics to model the diffusion coefficient and activation barrier for atomic diffusion in a δ-PuGa alloy.
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.109.085124