2009/01/01 by R. Atta-Fynn, Raymond Atta-Fynn, A. K. Ray +1
Materials Science · Physics and Astronomy · #Nuclear Materials and Properties #Nuclear physics research studies #Rare-earth and actinide compounds #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1209/0295-5075/85/27008
published as Europhysics Letters 85, 27008 (2009) · 24 pages (double spaced), 5 figures, 1 table
openalex publication_date 2009/01/01 · arxiv created 2009/02/18 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/30
Hybrid density functionals, which replace 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 δ-Pu. 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. For pure PBE and hybrid functionals with HF exchanges amounts of 25% and 40%, the ground state structure was anti-ferromagnetic, while for 55% HF contribution the ground state was non-magnetic. The 5 f 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 5 f electron localization increasing with the amount of HF exchange. Overall, the performance of the hybrid density functionals does not seem superior to pure density functionals for δ-Pu.