Correlation strength and orbital differentiation across the phase diagram of plutonium metal

Brito, W. H.; Kotliar, G.

doi:10.1103/physrevb.102.245111

Correlation strength and orbital differentiation across the phase diagram of plutonium metal

Journal Article · Tue Dec 08 00:00:00 EST 2020 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.102.245111· OSTI ID:1760642

^[1]; Kotliar, G. ^[2]

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)

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-5f_5/2 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-5f_5/2 states show Fermi liquid like behavior, whereas the Pu-5f_7/2 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.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

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

Grant/Contract Number:: SC0012704

OSTI ID:: 1760642

Report Number(s):: BNL--220813-2021-JAAM

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 24 Vol. 102; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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