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PreprintCC BY 4.0arXiv

Multipolar fluctuations in localized 4f2-electron systems from dynamical mean-field theory: application to PrCdNi4

  • Koki Numa
  • Junya Otsuki
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Abstract

Multipolar-fluctuation analysis based on density functional theory combined with dynamical mean-field theory is extended from 4f1- to 4f2-electron systems. Two methodological developments are presented. First, many-particle states are constructed within the j-j coupling scheme in the j=5/2 subspace, so as to reproduce the crystalline-electric-field splitting of the 4f2 Hund's-rule ground-state multiplet. Second, multipolar susceptibilities and interactions between 4f2 multiplets are derived through a mapping from single-particle to many-particle bases. We apply this framework to PrCdNi4, which has a non-Kramers Γ3 doublet ground state, and propose a (3z2−r2)-type antiferroquadrupolar order at q=(2π,π,0) driven by the competition between nearest- and fourth-nearest-neighbor interactions. The formalism developed here is applicable to general 4fn-electron systems.

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Cite

BibTeXRIS
BibTeX
@misc{numa2026multipolar,
  title = {{Multipolar fluctuations in localized $4f^2$-electron systems from dynamical mean-field theory: application to $\mathrmPrCdNi_4$}},
  author = {Koki Numa and Junya Otsuki},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.11562},
  eprint = {2610.11562},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.11562},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - Multipolar fluctuations in localized 4f^2-electron systems from dynamical mean-field theory: application to PrCdNi_4
AU  - Koki Numa
AU  - Junya Otsuki
PY  - 2026
DA  - 2026/10/08
PB  - arXiv
DO  - 10.48550/arxiv.2610.11562
UR  - https://arxiv.org/abs/2610.11562
AB  - Multipolar-fluctuation analysis based on density functional theory combined with dynamical mean-field theory is extended from 4f^1- to 4f^2-electron systems. Two methodological developments are presented. First, many-particle states are constructed within the j-j coupling scheme in the j=5/2 subspace, so as to reproduce the crystalline-electric-field splitting of the 4f^2 Hund's-rule ground-state multiplet. Second, multipolar susceptibilities and interactions between 4f^2 multiplets are derived through a mapping from single-particle to many-particle bases. We apply this framework to PrCdNi_4, which has a non-Kramers Γ_3 doublet ground state, and propose a (3z^2−r^2)-type antiferroquadrupolar order at q=(2π,π,0) driven by the competition between nearest- and fourth-nearest-neighbor interactions. The formalism developed here is applicable to general 4f^n-electron systems.
ER  -