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Orbital-dependent correlations in PuCoGa5

TitleOrbital-dependent correlations in PuCoGa5
Publication TypeJournal Article
Year of Publication2018
AuthorsBrito, WH, Choi, S, Yao, YX, Kotliar, G
JournalPhysical Review B
Volume98
Pagination035143
Date Published07
Type of ArticleArticle
ISBN Number2469-9950
Accession NumberWOS:000439973700001
Keywordselectronic-structure, physics, plutonium, superconductivity, systems, temperature, transition
Abstract

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).

DOI10.1103/PhysRevB.98.035143
Custom 1

Not AL

Alternate JournalPhys. Rev. B