Structural stability, electronic structure and f hybridization of PuM3 and Pu3M (M=Ge, Sn, Pb) intermetallic compounds

Since the recent discovery of plutonium-based superconductors such as PuCoIn 5 , systematic studies of the electronic properties for plutonium compounds are providing insight into the itinerancy-localization crossover of Pu 5f electrons. We are particularly interested in understanding the Fermi surface properties of the PuIn 3 compound, which serves as the building block for the PuCoIn 5 superconductor. Motivated by the first observation of quantum oscillation and renewed interest in the de Haas-van Alphen (dHvA) measurements on PuIn 3 , we study the Fermi surface (FS) topology and the band dispersion in both the paramagnetic and antiferromagnetic states of PuIn 3 , based on density-functional theory with a generalized gradient approximation. We compare the results with its isostructural paramagnetic compound PuSn 3 . We present the detailed Fermi surfaces of the compounds PuIn 3 and PuSn 3 , and conclude that the FS topology of an antiferromagnetic PuIn 3 agrees better with dHvA measurements. In addition, we show the magnetization of the antiferromagnetic order can alter the field-angle dependence and values of the effective mass for the dHvA orbits. Our results suggest that the accurate determination of the magnetic order orientation with respect to the crystal orientation is crucial to advance the understanding of the electronic structure of the PuIn 3 compound.

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“…13) and 4.63Å for PuSn 3 (Ref. 14), respectively] are used in our calculation. PuSn 3 was reported as a paramagnet, experimentally.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Fermi surface topology and de Haas–van Alphen orbits in PuIn3and PuSn3compounds

2013

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“…The large and broad array of materials with charges greater than +1 or indeed greater than +8 predominantly consist of alloys and mixed metals systems, for example PuGe 3 (mp-21484) has a nominative charge of +16 from this approach. 40 We refer the interested reader to the original study of Ding et al for more information, 29 but overall consider these instances as heuristic outliers beyond the scope of this study.…”

Section: Resultsmentioning

confidence: 99%

Assessing the design rules of electrides

Yao,

Zhao,

Zhang

et al. 2024

J. Mater. Chem. C

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“…Using DFT, Baizaee and Pourghazi explored the structural stability, electronic structure and f hybridization of the intermetallic compounds, PuM 3 and Pu 3 M (M ¼ Ge, Sn, or Pd). 16 Their results indicated that the Pu 3 M structures were more stable than PuM 3 , and that there was strong hybridization between M 5p with Pu 5f and Pu 6d orbitals in both PuM 3 and Pu 3 M compounds. The Pu atom provides a high magnetic moment, due to its electronic conguration (7s 2 5f 6 ).…”

Section: Stability Of Apge Diatomsmentioning

confidence: 99%