Does hybrid density functional theory predict a non-magnetic ground state for delta-Plutonium?

Abstract

Hybrid density functionals, which replaces a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of delta-Plutonium. The fractions of exact Hartree-Fock exchange used were 25%, 40%, and 55%. Compared to the pure PBE functional, the lattice constants expanded with respect to the experimental value when the PBE-HF hybrid functionals were applied. A non-magnetic ground state was realized for 55% HF contribution; otherwise the ground state was anti-ferromagnetic. The 5f electrons tend to exhibit slight delocalization or itinerancy for the pure PBE functional and well-defined localization for the hybrid functionals, with the degree of 5f electron localization increasing with the amount of HF exchange. Overall, the performance of the hybrid density functionals do not seem superior to pure density functionals for delta-Plutonium.

24 pages (double spaced), 5 figures, 1 table

References in corpus (7)

• What is the valence of a correlated solid? The double life of delta-plutonium
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Cited by in corpus (3)

• Ab-initio overestimation of the topological region in Eu-based compounds
• Probing the 5f Electrons in Am-I by Hybrid Density Functional Theory
• Electronic structure and magnetic state of transuranium metals under pressure