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Electronic correlation induced expansion of Fermi pockets in δ-plutonium

机译:电子相关诱导δ-钚中费米口袋的膨胀

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摘要

Plutonium is a critically important material as the behavior of its 5/ electrons stands midway between the metalliclike itinerant character of the light actinides and localized atomic-core-like character of the heavy actinides. The δ phase of plutonium (δ-Pu), whereas still itinerant, has a large coherent Kondo peak and strong electronic correlations coming from its near-localized character. Using sophisticated Gutzwiller wave function and dynamical mean-field theory correlated theories, we study the Fermi surface and associated mass renormalizations of δ-Pu together with calculations of the de Haas-van Alphen frequencies. We find a large (~200%) correlation induced volume expansion in both the hole and the electron pockets of the Fermi surface in addition to an intermediate mass enhancement. All of the correlated electron theories predict, approximately, the same hole pocket placement in the Brillouin zone, which is different from that obtained in conventional density-functional band-structure theory, whereas the electron pockets from all theories are in, roughly, the same place.
机译:钚是一种批判性重要的材料,因为它的5 /电子的行为在中间的光散,并且局部原子核状特征之间的金属般的潮汐特性之间的中间阶段。钚(δ-PU)的δ相,而仍然徘徊,具有大的相干kondo峰值和来自其近乎局部的特征的强电子相关性。使用复杂的Gutzwiller波函数和动态平均场理论相关理论,我们研究了Δ-pu的Fermi表面和相关的大规模重整,以及De Haas-Van Alphen频率的计算。除了中间质量增强之外,我们在Fermi表面的孔和电子口袋中发现了大(〜200%)的相关感应膨胀。所有相关电子理论都预测,大约,在布里渊区中的相同孔袋放置,这与传统密度 - 功能带结构理论中获得的不同之处不同,而来自所有理论的电子袋都在,大致相同地方。

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  • 来源
    《Physical review》 |2020年第24期|245156.1-245156.8|共8页
  • 作者单位

    Theoretical Division Los Alamos National Laboratory Los Alamos New Mexico 87545 USA;

    Department of Physics University of California Davis California 95616 USA;

    Theoretical Division Los Alamos National Laboratory Los Alamos New Mexico 87545 USA;

    Department of Physics and Astronomy Rutgers University Piscataway New Jersey 08854 USA;

    Theoretical Division Los Alamos National Laboratory Los Alamos New Mexico 87545 USA Center for Integrated Nanotechnologies Los Alamos National Laboratory Los Alamos New Mexico 87545 USA;

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