Electron correlation and relativistic effects on the electronic properties of a plutonium and americium mixed oxide (PuAmO<sub>4</sub>): from single-particle approximation to dynamical mean-field theory-Reference-Cited by-同舟云学术

Electron correlation and relativistic effects on the electronic properties of a plutonium and americium mixed oxide (PuAmO₄): from single-particle approximation to dynamical mean-field theory

Published:2023 Issue:44 Volume:25 Page:30391-30404
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Li Ru-song¹^ORCID,Wang Jin-tao²,Liu Zhi-yong³,Zhou Xiao-hua¹^ORCID,Cao Ze-lin¹,Xie Zheng⁴

Affiliation:

1. Shaanxi Engineering Research Center of Controllable Neutron Source, School of Electronic Information, Xijing University, Xi'an 710123, China

2. School of Nuclear Engineering, Xi'an Research Institute of High Technology, Xi'an 710025, China

3. Beijing Research Institute of High Technology, Beijing 100077, China

4. College of Rare Earth and Faculty of Materials Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzhou 341000, P. R. China

Abstract

The DFT+DMFT calculation shows that both Pu and Am 5f electrons exhibit coexistence of localized and itinerant regimes. Admixture of 5fn configurations, c–f hybridization, and dual 5f electrons yield mixed-valence states and many-body quasi-particle multiplets.

Funder

National Natural Science Foundation of China

Natural Science Basic Research Program of Shaanxi Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP02109B

Reference73 articles.

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