首页|Mixed 5f atomic configurations in two polymorphic forms of uranium pentafluoride
Mixed 5f atomic configurations in two polymorphic forms of uranium pentafluoride
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NSTL
Elsevier
A first principles calculation in this work is performed on two polymorphic forms of uranium pentafluoride (UF5) by using density functional theory (DFT) merging with dynamical mean-field theory (DMFT) scheme with spin-orbit coupling (SOC) and on-site Coulomb repulsion for correlation effect due to the incompletely filled U 5f orbitals. Calculation results suggest that U-j = 5/2 and j = 7/2 manifolds both are in weakly correlated states in alpha and beta phases UF5 and, Russel-Saunders (LS) coupling scheme is appropriate for U 5f electrons. Occupation probability analysis demonstrates that U ions are mostly composed of mixed atomic configurations 5f1, 5f(2) and 5f(3) with average occupation numbers of n(f) ~ 2.002 and 1.862 for U-5f electrons in alpha and beta phases UF5, respectively, mainly due to the complicated quantum mechanics processes including the dual nature of localized and itinerant U 5f electrons, as well as the flexible outer electronic configuration of U ions. Finally, we estimate the momentum-resolved electronic spectrum function (the so-called quasiparticle band structure) to compare with angle-resolved photoemission spectrum (ARPES).
NSTL
Elsevier
