Electronic correlation induced expansion of Fermi pockets in δ-plutonium

Tutchton, Roxanne M.; Chiu, Wei-ting; Albers, Robert C.; Kotliar, G.; Zhu, Jian-Xin

doi:10.1103/physrevb.101.245156

Electronic correlation induced expansion of Fermi pockets in δ-plutonium

Journal Article · Tue Jun 23 00:00:00 EDT 2020 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.101.245156· OSTI ID:1739976

^[1]; Chiu, Wei-ting ^[2]; Albers, Robert C. ^[1]; Kotliar, G. ^[3]; ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of California, Davis, CA (United States)
Rutgers Univ., Piscataway, NJ (United States)

Plutonium is a critically important material as the behavior of its 5f electrons stands midway between the metalliclike itinerant character of the light actinides and localized atomic-core-like character of the heavy actinides. The δ phase of plutonium (δ-Pu), whereas still itinerant, has a large coherent Kondo peak and strong electronic correlations coming from its near-localized character. Here, using sophisticated Gutzwiller wave function and dynamical mean-field theory correlated theories, we study the Fermi surface and associated mass renormalizations of δ-Pu together with calculations of the de Haas–van Alphen frequencies. We find a large (~200%) correlation induced volume expansion in both the hole and the electron pockets of the Fermi surface in addition to an intermediate mass enhancement. All of the correlated electron theories predict, approximately, the same hole pocket placement in the Brillouin zone, which is different from that obtained in conventional density-functional band-structure theory, whereas the electron pockets from all theories are in, roughly, the same place.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1739976

Report Number(s):: LA-UR--19-29904

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 24 Vol. 101; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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