skip to main content

DOE PAGESDOE PAGES

This content will become publicly available on July 27, 2019

Title: Orbital-dependent correlations in PuCoGa 5

In this study, we investigate the normal state of the superconducting compound PuCoGa 5 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.
Authors:
 [1] ;  [1] ;  [2] ;  [3]
  1. Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Department
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States). Department of Physics and Astronomy
  3. 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:
Report Number(s):
BNL-209065-2018-JAAM
Journal ID: ISSN 2469-9950; PRBMDO
Grant/Contract Number:
SC0012704; FG02-99ER45761; AC05-00OR22725
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)
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1473655
Alternate Identifier(s):
OSTI ID: 1461912

Brito, W. H., Choi, Sangkook, Yao, Y. X., and Kotliar, G.. Orbital-dependent correlations in PuCoGa5. United States: N. p., Web. doi:10.1103/PhysRevB.98.035143.
Brito, W. H., Choi, Sangkook, Yao, Y. X., & Kotliar, G.. Orbital-dependent correlations in PuCoGa5. United States. doi:10.1103/PhysRevB.98.035143.
Brito, W. H., Choi, Sangkook, Yao, Y. X., and Kotliar, G.. 2018. "Orbital-dependent correlations in PuCoGa5". United States. doi:10.1103/PhysRevB.98.035143.
@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}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865