Orbital-dependent correlations in
Abstract
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.
- Authors:
-
- 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
- Publication Date:
- Research Org.:
- 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 Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1473655
- Alternate Identifier(s):
- OSTI ID: 1461912
- Report Number(s):
- BNL-209065-2018-JAAM
Journal ID: ISSN 2469-9950; PRBMDO
- Grant/Contract Number:
- SC0012704; FG02-99ER45761; AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 98; Journal Issue: 3; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Brito, W. H., Choi, Sangkook, Yao, Y. X., and Kotliar, G.. Orbital-dependent correlations in PuCoGa5. United States: N. p., 2018.
Web. doi:10.1103/PhysRevB.98.035143.
Brito, W. H., Choi, Sangkook, Yao, Y. X., & Kotliar, G.. Orbital-dependent correlations in PuCoGa5. United States. https://doi.org/10.1103/PhysRevB.98.035143
Brito, W. H., Choi, Sangkook, Yao, Y. X., and Kotliar, G.. Fri .
"Orbital-dependent correlations in PuCoGa5". United States. https://doi.org/10.1103/PhysRevB.98.035143. https://www.osti.gov/servlets/purl/1473655.
@article{osti_1473655,
title = {Orbital-dependent correlations in PuCoGa5},
author = {Brito, W. H. and Choi, Sangkook and Yao, Y. X. and Kotliar, G.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.98.035143},
journal = {Physical Review B},
number = 3,
volume = 98,
place = {United States},
year = {2018},
month = {7}
}
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Works referencing / citing this record:
Improved Hubbard-I approximation impurity solver for quantum impurity models
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Site and orbital selective correlations in $β$-Pu
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