First-principles study of the Kondo physics of a single Pu impurity in a Th host

Zhu, Jian‐Xin; Albers, R. C.; Haule, Kristjan; Wills, J. M.

doi:10.1103/physrevb.91.165126

Cited by 11 publications

(2 citation statements)

References 59 publications

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“…Here, we would like to emphasize that DFT + DMFT may be the most commonly used method to study all aspects of Pu and the other actinides. For example, the valence fluctuation behaviors in δ-Pu and Pu-Am alloys [54][55][56] , subtle electronic structures of α-Pu, β-Pu, δ-Pu, and even the Pu-Ga alloy in its δ phase [57][58][59][60][61][62][63][64][65] , electronic specific heat of α-Pu and δ-Pu 58 , hightemperature phonon spectra of δ-Pu and -Pu 23,66 , etc., were quite reasonably described within the framework of the DFT + DMFT approach. The Gutzwiller approximation in combination with the density functional theory (dubbed as DFT + G) also enables us to study complex 4 f and 5 f systems beyond the single-particle approximation 67,68 .…”

Section: Brief Review Of Previous Resultsmentioning

confidence: 99%

Nature of the 5f electronic structure of plutonium

2020

Phys. Rev. B

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Plutonium (Pu), in which the 5 f valence electrons always wander the boundary between localized and itinerant states, exhibits quite complex crystal structures and unprecedentedly anomalous properties with respect to temperature and alloying. Understanding its chemical and physical properties, especially its 5 f electronic structure is one of the central and unsolved topics in condensed matter theory. In the present work, the electronic structures of the six allotropes of Pu (including its α, β, γ, δ, δ , and phases) at ambient pressure are studied comprehensively by means of the density functional theory in combination with the single-site dynamical mean-field theory. The band structures, total and partial density of states, valence state histograms, 5 f orbital occupancies, X-ray branching ratios, and self-energy functions are carefully studied. It is suggested that the α, β, and γ phases of Pu are typical Racah metals in which the atomic multiple effect dominates near the Fermi level. The calculated results reveal that not only the δ phase, but also all the six allotropes are archetypal mixedvalence metals with remarkable atomic eigenstate fluctuation. In consequence of that, the 5 f occupancy n 5 f is around 5.1 ∼ 5.4, which varies with respect to the atomic volume and electronic correlation strength of Pu. The 5 f electronic correlation in Pu is moderately orbital-dependent. Moreover, the 5 f electrons in the δ phase are the most correlated and localized.

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Section: Brief Review Of Previous Resultsmentioning

confidence: 99%

Nature of the 5f electronic structure of plutonium

2020

Phys. Rev. B

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“…Using the calculated Z and Im∆, the coherence temperatures (T coh ) could be predicted using the empirical formula (T coh = −πZIm∆(0)/4). 34 The calculated T coh is summarized in Table IV. The largest T coh is 0.0140 eV for Ce1 in CeCo(In 0.9 Sn 0.1 ) 5 , which is one order of mag- nitude larger than the used temperature (T =0.005 eV).…”

Section: T Coh (Ev)mentioning

confidence: 99%

DFT+DMFT study of dopant effect in a heavy fermion compound CeCoIn5

Choi,

Bauer,

Ronning

et al. 2021

Preprint

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We study the dopant-induced inhomogeneity effect on the electronic properties of heavy fermion CeCoIn5 using a combined approach of density functional theory (DFT) and dynamical mean-field theory (DMFT). The inhomogeneity of the hybridization between Ce-4f and conduction electrons is introduced to impose the inequivalent Ce atoms with respect to the dopant. From the DFT to the DFT+DMFT results, we demonstrate a variation of the hybridization strength depending on the hole or electron doping. A drastic asymmetric mass renormalization could be reproduced in the DFT+DMFT calculation. Finally, the calculated coherence temperature reflects the different development of the heavy quasiparticle states, depending on the dopant.

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