Hyperfine field, electric field gradient, quadrupole coupling constant and magnetic properties of challenging actinide digallide

摘要

AbstractIn this paper, we explore the structural and magnetic properties as well as electric field gradient (EFG), hyperfine field (HFF) and quadrupole coupling constant in actinide digallide AcGa2(Ac = U, Np, Pu) using LDA, GGA, LDA+U, GGA+U and hybrid functional with Wu-Cohen Generalized Gradient approximation HF-WC. Relativistic effects of the electrons are considered by including spin-orbit coupling. The comparison of the calculated structural parameters and magnetic properties with the available experimental results confirms the consistency and hence effectiveness of our theoretical tools. The calculated magnetic moments demonstrate that UGa2and NpGa2are ferromagnetic while PuGa2is antiferromagnetic in nature. The EFG of AcGa2is reported for the first time. The HFF, EFG and quadrupole coupling constant in AcGa2(Ac = U, Np, Pu) are mainly originated from f-f and p-p contributions of Ac atom and p-p contribution of Ga atom.]]>