Temperature-Dependent Fermi Surface Evolution in Heavy Fermion<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>CeIrIn</mml:mi><mml:mn>5</mml:mn></mml:msub></mml:math>

Choi, Hong Chul; Min, B. I.; Shim, Ji Hoon; Haule, Kristjan; Kotliar, Gabriel

doi:10.1103/physrevlett.108.016402

Cited by 79 publications

(73 citation statements)

References 33 publications

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“…It has been successfully applied to investigate the physical properties of many Ce-based heavy fermion materials in recent years 15,16,[37][38][39] . In view of the correlated feature of the Ce-4 f states in CeB 6 , we adopted the DFT + DMFT method to perform charge fully self-consistent calculations to explore the fine electronic structures of CeB 6 as a function of temperature.…”

Section: Methodsmentioning

confidence: 99%

“…Perhaps the most representative examples are the Ce-based "115" compounds (CeMIn 5 , M = Co, Rh, and Ir). For instance, the Ce-4 f electrons in CeIrIn 5 evolve from localized to itinerant states upon cooling, accompanied by a remarkable change of Fermi surface from small to large volume 16 . The topology and volume of Fermi surface of CeCoIn 5 are also tuned by temperature significantly 17 .…”

Section: Introductionmentioning

confidence: 99%

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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

2017

Phys. Rev. B

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The temperature-dependent electronic structures of heavy fermion compound CeB 6 are investigated thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The band structure, density of states, and 4 f valence state fluctuation of CeB 6 are calculated in a broad temperature range of 10 ∼ 120 K. Overall, the 4 f electrons remain incoherent, approximately irrespective of the temperature. However, we find that these observables exhibit some unusual features near 20 K. In addition, the evolution of 4 f orbital occupancy, total angular momentum, and total energy with respect to temperature shows apparent singularity around 20 K. We believe that these tantalizing characteristics are probably related to a "hidden" electronic transition.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

2017

Phys. Rev. B

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“…The Kondo lattice quasi-particles form heavy bands originating from the CEF split 4 f 1 states. If the magnetic moments are Kondo quenched, then these bands disperse across E F so that the 4 f electrons enter the Fermi volume, resulting in the so-called large Fermi surface13456. However, for a magnetically ordered material the heavy bands must be polarized.…”

mentioning

confidence: 99%

ARPES view on surface and bulk hybridization phenomena in the antiferromagnetic Kondo lattice CeRh2Si2

et al. 2016

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The hybridization between localized 4f electrons and itinerant electrons in rare-earth-based materials gives rise to their exotic properties like valence fluctuations, Kondo behaviour, heavy-fermions, or unconventional superconductivity. Here we present an angle-resolved photoemission spectroscopy (ARPES) study of the Kondo lattice antiferromagnet CeRh2Si2, where the surface and bulk Ce-4f spectral responses were clearly resolved. The pronounced 4f 0 peak seen for the Ce terminated surface gets strongly suppressed in the bulk Ce-4f spectra taken from a Si-terminated crystal due to much larger f-d hybridization. Most interestingly, the bulk Ce-4f spectra reveal a fine structure near the Fermi edge reflecting the crystal electric field splitting of the bulk magnetic 4f 15/2 state. This structure presents a clear dispersion upon crossing valence states, providing direct evidence of f-d hybridization. Our findings give precise insight into f-d hybridization penomena and highlight their importance in the antiferromagnetic phases of Kondo lattices.

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“…Such an ab initio hierarchical scheme has proven useful and successful for a wide range of materials questions 4, 23 , from transition metals [24][25][26][27][28] , their oxides [29][30][31][32][33][34][35] , sulphides 36 , pnictides [37][38][39][40][41][42][43][44][45] , rare earths [46][47][48] and their compounds [49][50][51][52] , including heavy fermions 53,54 , actinides [55][56][57] and their compounds 58 to organics [59][60][61][62] , correlated semiconductors 63,64 , spin-orbit materials [65][66][67] and correlated surfaces and interfaces 68,69 . In this hierarchical scheme such as the DFT+DMFT, an effective Hamiltonian within a low-energy window around the Fermi level is obtained using the DFT, and this Hamiltonian is then solved by a...…”

Section: Introductionmentioning

confidence: 99%

Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory

Hirayama

Miyake²,

Imada

et al. 2017

Phys. Rev. B

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We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees of freedom in a controlled way by a perturbative scheme we construct an effective model for a restricted low-energy target space incorporating the effects of high-energy degrees of freedom in an effective manner. The resulting effective model can afterwards be solved by accurate many-body solvers. We improve this "multi-scale ab initio scheme for correlated electrons" (MACE) primarily in two directions: (1) Double counting of electronic correlations between the DFT and the low-energy solver is avoided by using the constrained GW scheme. (2) The frequency dependence of the interaction emerging from the partial trace summation is taken into account as a renormalization to the low-energy dispersion. The scheme is successfully tested on the example of SrVO3. Our work opens unexplored ways to understanding the electronic structure of strongly correlated systems beyond current DFT methods.

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Temperature-Dependent Fermi Surface Evolution in Heavy FermionCeIrIn5

Cited by 79 publications

References 33 publications

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

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

ARPES view on surface and bulk hybridization phenomena in the antiferromagnetic Kondo lattice CeRh2Si2

Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory

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