Orbital-dependent correlations in
- 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 5f5/2 states exhibit a Fermi-liquid behavior whereas one electron in the 5f7/2 states is at the edge of a Mott localization. We find that the orbital differentiation is manifested as the removing of 5f7/2 spectral weight from the Fermi level relative to DFT. Finally, we corroborate these conclusions with DFT+DMFT (OCA) calculations which demonstrate that 5f5/2 electrons have a much larger Kondo scale than the 5f7/2.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Brookhaven National Lab. (BNL), Upton, NY (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Grant/Contract Number:
- SC0012704; FG02-99ER45761; AC05-00OR22725
- OSTI ID:
- 1473655
- Alternate ID(s):
- OSTI ID: 1461912
- Report Number(s):
- BNL-209065-2018-JAAM; PRBMDO
- Journal Information:
- Physical Review B, Vol. 98, Issue 3; ISSN 2469-9950
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
Improved Hubbard-I approximation impurity solver for quantum impurity models
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journal | December 2018 |
Site and orbital selective correlations in -Pu
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journal | March 2019 |
Site and orbital selective correlations in $β$-Pu | text | January 2018 |
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