Itinerant-localized crossover and orbital dependent correlations for 
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 electrons in cerium-based ternary 122 compounds

Lu, Haiyan; Li, Huang

doi:10.1103/physrevb.98.195102

Cited by 12 publications

(19 citation statements)

References 53 publications

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“…We have also tested the density of states (DOS) results on a 31 × 31 × 1 k-mesh, and no obvious difference is found from 25 × 25 × 1 ones. The on-site interaction parameters, Hubbard U and Hunds exchange J, used for DFT+U are U =6.0 eV and J=0.7 eV which is a conventional choice 12,13,23 . As shown in Fig.…”

Section: Methodsmentioning

confidence: 99%

“…Cerium-based compounds have many exotic and interesting properties, such as heavy fermion behavior, superconductivity, magnetic order, which are believed to be originated from the strongly correlated 4f electrons and its hybridization with the conduction electrons [1][2][3][4][5][6][7] . Among these compounds, CeRh 2 Si 2 has been extensively studied for its strong crystal electric field and anisotropic crystal structure [8][9][10][11][12][13][14][15] . The de Haas-van Alphen and neutron scattering techniques have been used to reveal the hybridization of f -electrons with conduction electrons (celectrons) 8,16,17 .…”

Section: Introductionmentioning

confidence: 99%

“…On the theoretical side, many studied focused on the bulk properties and have been done by model Hamiltonian approaches and first-principles simulations [12][13][14]23 . The equilibrium volume, c/a ratio and bulk modulus of CeRh 2 Si 2 are obtained from density functional theory (DFT) calculations 23 .…”

Section: Introductionmentioning

confidence: 99%

“…The equilibrium volume, c/a ratio and bulk modulus of CeRh 2 Si 2 are obtained from density functional theory (DFT) calculations 23 . The crystal electric field effect and Kondo resonance of bulk 4f -electrons are studied by density functional theroy plus dynamical mean-field theory (DFT+DMFT) 12,13 . All these theoretical works have discribed some phenomena of CeRh 2 Si 2 properly, such as the anisotropic hybridization interaction, splitting of Kondo peak and mixed valence Ce atomic configuration.…”

Section: Introductionmentioning

confidence: 99%

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The first-principles research on the role of surface in the heavy fermion compound CeRh$_2$Si$_2$

Wang,

Xu,

Liu

et al. 2021

Preprint

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In the heavy fermion materials, the characteristic energy scales of many exotic strongly correlated phenomena (Kondo effect, magnetic order, superconductivity, etc.) are at milli-electron-volt order, implying that the heavy fermion materials are surface sensitive. Here, we investigate the electronic structures for Si-and Ce-terminated surfaces of CeRh2Si2 by first-principles methods. Our research reveals three notable impacts of surface effects on electronic structures, which are consistent with recent angle-resolved photoemission spectroscopy (ARPES) experiments. Firstly, the relaxation of surface crystal structures changes the relative position of Fermi level, adjusts the dispersion of bands and enhances the Kondo resonance. Secondly, the decrease of the hybridization between the Ce-4f and conduction electrons in the surface layer leads to a weaker Kondo resonance peak and the shift of spin-orbit bands. Thirdly, the variation of crystal electric field around surface Ce atoms affects the splitting of Kondo resonance peaks, and also pushes down the lower-Hubbard bands of surface 4f electrons. Moreover, we find the characteristic of bulk's lower-Hubbard bands, which was overlooked in previous works. Our investigation suggests that these surface effects are potentially important and highlighted in the future researches on properties of strongly correlated materials.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

The first-principles research on the role of surface in the heavy fermion compound CeRh$_2$Si$_2$

Wang,

Xu,

Liu

et al. 2021

Preprint

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“…Therefore the orbital differentiation of 4 f orbitals is notable in CeSb compared with the weakly renormalized 5 f bands in USb. Consequently, the 4 f electronic correlations are strongly orbital-selective and commonly exist in the other cerium-based heavy fermion compounds 72 .…”

Section: Self-energy Functionsmentioning

confidence: 99%

Exploring the exotic f states of prototype compounds CeSb and USb

Liu

2020

J. Phys.: Condens. Matter

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To unravel the interplay between the strong electronic correlation and itinerant-localized dual nature in atypical f electron systems, we employed the density functional theory in combination with the single-site dynamical mean-field theory to systematically investigate the electronic structures of CeSb and USb. We find that the 4 f states in CeSb are mostly localized which show a weak quasi-particle resonance peak near the Fermi level. Conversely, the 5 f electrons in USb display partially itinerant feature, accompanied by mixed-valence behavior and prominent valence state fluctuations. Particularly, the 4 f electronic correlations in CeSb are distinctly orbital-selective with strikingly renormalized 4 f 5/2 states, according to the low-energy behaviors of 4 f selfenergy functions. It is believed that the strong electronic correlation and fantastic bonding of f states contribute to elucidate the fascinating magnetism. arXiv:1912.10720v1 [cond-mat.str-el]

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Electronic structure of the strongly correlated electron system plutonium hexaboride: A study from single‐particle approximations and many‐body calculations

Li,

Qu,

Wang

et al. 2024

J Comput Chem

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The electronic structure of the strongly correlated electron system plutonium hexaboride is studied by using single‐particle approximations and a many‐body approach. Imaginary components of impurity Green's functions show that 5fj=5/2 and 5fj=7/2 manifolds are in conducting and insulating regimes, respectively. Quasi‐particle weights and their ratio suggest that the intermediate coupling mechanism is applicable for Pu 5f electrons, and PuB6 might be in the orbital‐selective localized state. The weighted summation of occupation probabilities yields the interconfiguration fluctuation and average occupation number of 5f electrons n5f ~ 5.101. The interplay of 5f–5f correlation, spin‐orbit coupling, Hund's exchange interaction, many‐body transition of 5f configurations, and final state effects might be responsible for the quasiparticle multiplets in electronic spectrum functions. Prominent characters in the density of state, such as the coexistence of atomic multiplet peaks in the vicinity of the Fermi level and broad Hubbard bands in the high‐lying regime, suggest that PuB6 could be identified as a Racah material. Finally, the quasiparticle band structure is also presented.

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Itinerant-localized crossover and orbital dependent correlations for 4f electrons in cerium-based ternary 122 compounds

Cited by 12 publications

References 53 publications

The first-principles research on the role of surface in the heavy fermion compound CeRh$_2$Si$_2$

The first-principles research on the role of surface in the heavy fermion compound CeRh$_2$Si$_2$

Exploring the exotic f states of prototype compounds CeSb and USb

Electronic structure of the strongly correlated electron system plutonium hexaboride: A study from single‐particle approximations and many‐body calculations

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