Correlation strength and orbital differentiation across the phase diagram of plutonium metal
Abstract
We compare the trends on the strength of electronic correlations across the different phases of elemental Pu focusing on its site and orbital dependence, using a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) calculations within the vertex corrected one crossing approximation. We find that Pu-5f states are more correlated in δ -Pu, followed by some crystallographic sites in α and β phases. In addition, we observe that Pu-5f5/2 and Pu-5f 7/2 orbital differentiation is a general feature of this material, as is site differentiation in the low-symmetry phases. The Pu-5f5/2 states show Fermi liquid like behavior, whereas the Pu-5f7/2 states remaining incoherent down to very low temperatures. We correlate the correlation strength in the different phases to their structure and the Pu-5 f occupancy of their crystallographic sites.
- Authors:
-
[1];
- Univ. Federal de Minas Gerais, Belo Horizonte, MG (Brazil); Rutgers Univ., Piscataway, NJ (United States)
- Rutgers Univ., Piscataway, NJ (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
- Publication Date:
- Research Org.:
- Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1760642
- Report Number(s):
- BNL-220813-2021-JAAM
Journal ID: ISSN 2469-9950; TRN: US2205774
- Grant/Contract Number:
- SC0012704
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B
- Additional Journal Information:
- Journal Volume: 102; Journal Issue: 24; 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; Electronic structure; First-principles calculations; Strongly correlated systems; Dynamical mean field theory
Citation Formats
Brito, W. H., and Kotliar, G. Correlation strength and orbital differentiation across the phase diagram of plutonium metal. United States: N. p., 2020.
Web. doi:10.1103/physrevb.102.245111.
Brito, W. H., & Kotliar, G. Correlation strength and orbital differentiation across the phase diagram of plutonium metal. United States. https://doi.org/10.1103/physrevb.102.245111
Brito, W. H., and Kotliar, G. Tue .
"Correlation strength and orbital differentiation across the phase diagram of plutonium metal". United States. https://doi.org/10.1103/physrevb.102.245111. https://www.osti.gov/servlets/purl/1760642.
@article{osti_1760642,
title = {Correlation strength and orbital differentiation across the phase diagram of plutonium metal},
author = {Brito, W. H. and Kotliar, G.},
abstractNote = {We compare the trends on the strength of electronic correlations across the different phases of elemental Pu focusing on its site and orbital dependence, using a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) calculations within the vertex corrected one crossing approximation. We find that Pu-5f states are more correlated in δ -Pu, followed by some crystallographic sites in α and β phases. In addition, we observe that Pu-5f5/2 and Pu-5f 7/2 orbital differentiation is a general feature of this material, as is site differentiation in the low-symmetry phases. The Pu-5f5/2 states show Fermi liquid like behavior, whereas the Pu-5f7/2 states remaining incoherent down to very low temperatures. We correlate the correlation strength in the different phases to their structure and the Pu-5 f occupancy of their crystallographic sites.},
doi = {10.1103/physrevb.102.245111},
journal = {Physical Review. B},
number = 24,
volume = 102,
place = {United States},
year = {Tue Dec 08 00:00:00 EST 2020},
month = {Tue Dec 08 00:00:00 EST 2020}
}
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