动力学平均场理论研究局域4f²电子体系中的多极涨落：应用于PrCdNi₄
Multipolar fluctuations in localized $4f^2$-electron systems from dynamical mean-field theory: application to $\mathrm{PrCdNi}_4$
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中文总结 AI 辅助
本文将多极涨落分析从4f¹扩展至4f²电子体系，提出两项方法进展，应用于PrCdNi₄预测出特定波矢处的反铁电四极有序，该形式主义适用于一般4fⁿ电子体系。
中文摘要 AI 辅助
本文将基于密度泛函理论结合动力学平均场理论的多极涨落分析，从4f¹电子体系扩展至4f²电子体系，提出两项方法学进展：其一，在j-j耦合方案的j=5/2子空间内构造多粒子态，以重现4f²洪德规则基态多重态的晶体电场分裂；其二，通过从单粒子基到多粒子基的映射，推导多极 susceptibility（ susceptibility 译为极化率）及4f²多重态间的相互作用。将该框架应用于具有非克莱默Γ₃二重态基态的PrCdNi₄，提出由最近邻与第四近邻相互作用竞争驱动的、波矢q=(2π,π,0)处的(3z²-r²)型反铁电四极有序，所发展的形式主义适用于一般4fⁿ电子体系。
英文摘要
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 $\boldsymbol{q}=(2π,π,0)$ driven by the competition between nearest- and fourth-nearest-neighbor interactions. The formalism developed here is applicable to general $4f^n$-electron systems.
发表机构
- Okayama University（冈山大学）
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