Anomaly in the temperature-dependent electronic structure of the heavy-fermion compound 
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: A theoretical investigation by means of a first-principles many-body approach

Lu, Haiyan; Li, Huang

doi:10.1103/physrevb.95.155140

Cited by 9 publications

(10 citation statements)

References 56 publications

(54 reference statements)

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“…Nevertheless, the Raman-measured T 1g quasi-elastic response is consistent with the FM correlations studied by INS: without external magnetic field and above T Q , the magnitude of the INS-measured zone-center quasi-elastic peak decreases on warming [29]. We note by passing that a first-principle calculation for CeB 6 indicates that the expected values of both 4f -orbital occupancy and total angular momentum exhibit an obvious anomalies around 20 K [77]. This is the same temperature around which the T 1g quasi-elastic Raman response starts to develop.…”

Section: Parameter (Units)supporting

confidence: 82%

Raman spectroscopy off-electron metals: An example ofCeB6

Kung

Rosa

et al. 2019

Phys. Rev. Materials

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We performed an optical spectroscopy study of electronic and magnetic excitations for a rare-earth system with a single electron quasi-localized in the f -shell on an ion at high-symmetry crystallographic site in application to CeB6 heavy-fermion metal. We carried out group-theoretical classification of the electronic crystal field (CF) transitions and assessed their coupling to light cross-sections for polarization resolved Raman scattering processes. We discuss applicability of symmetrized Raman susceptibility to studies of exotic charge and spin high multiplet ordering phases in f -electron systems. We study temperature effects on intra-and inter-multiplet CF transitions and also on the coupling between the CF excitations with the lattice vibrations. We acquired temperature dependence of the low-frequency polarization resolved Raman response for all Raman-allowed symmetry channels: A1g, Eg, T1g, and T2g of the cubic O h point group. We demonstrate that T1g-symmetry static Raman susceptibility shows a temperature dependence which is consistent with the previouslyreported magnetic susceptibility data. Such behavior in the T1g channel signifies the presence of long wavelength magnetic fluctuations, which is interpreted as a manifestation of ferromagnetic correlations induced by tendency towards quadrupolar ordering.

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Section: Parameter (Units)supporting

confidence: 82%

Raman spectroscopy off-electron metals: An example ofCeB6

Kung

Rosa

et al. 2019

Phys. Rev. Materials

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“…It incorporates the band picture inheriting from the DFT part, and a non-perturbative treatment to the 4 f electronic correlation from the DMFT perspective. It has been widely used to study the electronic structures of many cerium-based heavy fermion materials [8][9][10][50][51][52][53] . Note that the DFT + DMFT method has been applied to study CeX's electronic structures a few years ago [32][33][34] .…”

Section: Methodsmentioning

confidence: 99%

“…As mentioned before, the Ce-4 f orbitals are treated as correlated. The Coulomb repulsion interaction U and the Hund's exchange interaction J H are 6.0 eV and 0.7 eV, respectively 10,53 . The fully localized limit (FLL) scheme 59 is used to describe the double counting term in 4 f self-energy functions.…”

Section: Methodsmentioning

confidence: 99%

Unraveling the 4f electronic structures of cerium monopnictides

Lu,

Huang

2019

Preprint

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In order to unveil the 4 f electronic structures in cerium monopnictides (CeX, where X = N, P, As, Sb, and Bi), we employed a state-of-the-art first-principles many-body approach, namely the density functional theory in combination with the single-site dynamical mean-field theory, to make detailed calculations. We find that the 4 f electrons in CeN are highly itinerant and mixed-valence, showing a prominent quasi-particle peak near the Fermi level. On the contrary, they become well localized and display weak valence fluctuation in CeBi. It means that a 4 f itinerant-localized crossover could emerge upon changing the X atom from N to Bi. Moreover, according to the low-energy behaviors of 4 f self-energy functions, we could conclude that the 4 f electrons in CeX also demonstrate interesting orbital-selective electronic correlations, which are similar to the other ceriumbased heavy fermion compounds.

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“…The DFT + DMFT method combines realistic band structure calculation by DFT with non-perturbative many-body treatment of local interaction effects in DMFT 38,39 . It has been successfully applied to investigate the physical properties of many cerium-based heavy fermion materials in recent years [3][4][5][6][7]40,41 . Here we adopted the DFT + DMFT method to perform charge fully self-consistent calculations to explore the detailed electronic structures of CeM 2 Si 2 .…”

Section: Methodsmentioning

confidence: 99%

“…Since the atomic eigenstates probabilities p Γ have been calculated, we can sum up them with respect to N to get the distribution of 4 f electronic configurations 7,41,50 . It will provide some useful information about the 4 f valence state fluctuations of the system.…”

Section: Valence State Fluctuationsmentioning

confidence: 99%

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

2018

Phys. Rev. B

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The electronic structures of cerium-based ternary 122 compounds CeM 2 Si 2 , where M = Ru, Rh, Pd, and Ag, are investigated systematically by using the density functional theory in combination with the single-site dynamical mean-field theory. The momentum-resolved spectral functions, total and 4 f partial density of states, self-energy functions, and valence state fluctuations are calculated. The obtained results are in good accord with the available experimental data. It is suggested that, upon increasing atomic number from Ru to Ag, the 4 f electrons should become increasingly localized. An itinerant-localized crossover for 4 f electrons driven by chemical pressure may emerge when M changes from Pd to Ag. Particularly, according to the low-frequency behaviors of 4 f self-energy functions, we identify an orbital selective 4 f insulating state in CeAg 2 Si 2 , which is totally unexpected.

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Anomaly in the temperature-dependent electronic structure of the heavy-fermion compound CeB6 : A theoretical investigation by means of a first-principles many-body approach

Cited by 9 publications

References 56 publications

Raman spectroscopy off-electron metals: An example ofCeB6

Raman spectroscopy off-electron metals: An example ofCeB6

Unraveling the 4f electronic structures of cerium monopnictides

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

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