Orbital-dependent correlations in PuCoGa5

Brito, W. H.; Choi, Sangkook; Yao, Y. X.; Kotliar, G.

doi:10.1103/PhysRevB.98.035143

Orbital-dependent correlations in ${PuCoGa}_{5}$

Journal Article · Fri Jul 27 00:00:00 EDT 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.98.035143· OSTI ID:1473655

Brito, W. H. ^[1]; Choi, Sangkook ^[1]; Yao, Y. X. ^[2]; Kotliar, G. ^[3]

Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Department
Ames Lab. and Iowa State Univ., Ames, IA (United States). Department of Physics and Astronomy
Rutgers Univ., Piscataway, NJ (United States). Department of Physics and Astronomy; Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Department

In this study, 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 5f_5/2 states exhibit a Fermi-liquid behavior whereas one electron in the 5f_7/2 states is at the edge of a Mott localization. We find that the orbital differentiation is manifested as the removing of 5f_7/2 spectral weight from the Fermi level relative to DFT. Finally, we corroborate these conclusions with DFT+DMFT (OCA) calculations which demonstrate that 5f_5/2 electrons have a much larger Kondo scale than the 5f_7/2.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725; FG02-99ER45761; SC0012704

OSTI ID:: 1473655

Alternate ID(s):: OSTI ID: 1461912

Report Number(s):: BNL--209065-2018-JAAM

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 3 Vol. 98; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited By (3)

Improved Hubbard-I approximation impurity solver for quantum impurity models Qiu, Huanhuan; Zhuang, Jianing; Huang, Li Journal of Physics: Condensed Matter, Vol. 31, Issue 2 https://doi.org/10.1088/1361-648x/aaee95	journal	December 2018
Site and orbital selective correlations in β -Pu Brito, W. H.; Kotliar, G. Physical Review B, Vol. 99, Issue 12 https://doi.org/10.1103/physrevb.99.125113	journal	March 2019
Site and orbital selective correlations in $β$-Pu Brito, W. H.; Kotliar, G. arXiv https://doi.org/10.48550/arxiv.1811.12550	text	January 2018

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