Orbital-dependent correlations in PuCoGa5

Article

关键词: ELECTRONIC-STRUCTURE;    TRANSITION;    PLUTONIUM;    SUPERCONDUCTIVITY;    TEMPERATURE;    SYSTEMS;   

DOI  :  10.1103/PhysRevB.98.035143

来源: SCIE

【 摘 要 】

We investigate the normal state of the superconducting compound PuCoGa5 using the combination of density functional theory (DFT) and dynamical mean-field theory (DMFT), with the continuous time quantum Monte Carlo (CTQMC) and the vertex-corrected one-crossing approximation (OCA) as the impurity solvers. Our DFT+DMFT (CTQMC) calculations suggest a strong tendency of Pu-5f orbitals to differentiate at low temperatures. The renormalized 5 f(5/2) states exhibit a Fermi-liquid behavior whereas one electron in the 5 f(7/2) states is at the edge of a Mott localization. We find that the orbital differentiation is manifested as the removing of 5 f(7/2) spectral weight from the Fermi level relative to DFT. We corroborate these conclusions with DFT+DMFT (OCA) calculations which demonstrate that 5 f(5/2) electrons have a much larger Kondo scale than the 5 f(7/2).

【 授权许可】

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