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Imaginary components of impurity Green's functions show that 5<jats:italic>f<\/jats:italic><jats:sub><jats:italic>j<\/jats:italic>=5\/2<\/jats:sub> and 5<jats:italic>f<\/jats:italic><jats:sub><jats:italic>j<\/jats:italic>=7\/2<\/jats:sub> manifolds are in conducting and insulating regimes, respectively. Quasi\u2010particle weights and their ratio suggest that the intermediate coupling mechanism is applicable for Pu 5<jats:italic>f<\/jats:italic> electrons, and PuB<jats:sub>6<\/jats:sub> might be in the orbital\u2010selective localized state. The weighted summation of occupation probabilities yields the interconfiguration fluctuation and average occupation number of 5<jats:italic>f<\/jats:italic> electrons <jats:italic>n<\/jats:italic><jats:sub>5<jats:italic>f<\/jats:italic><\/jats:sub>\u2009~\u20095.101. The interplay of 5<jats:italic>f<\/jats:italic>\u20135<jats:italic>f<\/jats:italic> correlation, spin\u2010orbit coupling, Hund's exchange interaction, many\u2010body transition of 5<jats:italic>f<\/jats:italic> configurations, and final state effects might be responsible for the quasiparticle multiplets in electronic spectrum functions. Prominent characters in the density of state, such as the coexistence of atomic multiplet peaks in the vicinity of the Fermi level and broad Hubbard bands in the high\u2010lying regime, suggest that PuB<jats:sub>6<\/jats:sub> could be identified as a Racah material. Finally, the quasiparticle band structure is also presented.<\/jats:p>","DOI":"10.1002\/jcc.27457","type":"journal-article","created":{"date-parts":[[2024,7,16]],"date-time":"2024-07-16T15:29:48Z","timestamp":1721143788000},"page":"2587-2596","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Electronic structure of the strongly correlated electron system plutonium hexaboride: A study from single\u2010particle approximations and many\u2010body calculations"],"prefix":"10.1002","volume":"45","author":[{"given":"Ru\u2010song","family":"Li","sequence":"first","affiliation":[{"name":"School of Electronic Information Xijing University  Xi'an People's Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xin","family":"Qu","sequence":"additional","affiliation":[{"name":"Department of Basic Qingzhou High Technology Institute  Qingzhou People's Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jin\u2010tao","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Nuclear Engineering Xi'an Research Institute of High Technology  Xi'an People's Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fei","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Nuclear Engineering Xi'an Research Institute of High Technology  Xi'an People's Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zheng","family":"Xie","sequence":"additional","affiliation":[{"name":"College of Rare Earth and Faculty of Materials Metallurgy and Chemistry Jiangxi University of Science and Technology  Ganzhou People's Republic of 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