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

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

2009-02-18

arxiv.org/abs/0902.3240v1

Europhysics Letters 85, 27008 (2009)

Physics

Condensed Matter

Materials Science

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

Scientific paper

10.1209/0295-5075/85/27008

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.

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