Tracking the Footprints of Spin Fluctuations: A MultiMethod, MultiMessenger Study of the Two-Dimensional Hubbard Model

Schäfer, Thomas; Wentzell, Nils; Šimkovic, Fedor; He, Yuan-Yao; Hille, Cornelia; Klett, Marcel; Eckhardt, Christian; Arzhang, Behnam; Harkov, Viktor; Régent, François-Marie Le; Kirsch, Alfred; Wang, Yan; Kim, Aaram J.; Kozik, Evgeny; Stepanov, E. A.; Kauch, Anna; Andergassen, Sabine; Hansmann, P.; Rohe, Daniel Peter; Vilk, Y. M.; LeBlanc, James; Zhang, Shiwei; Tremblay, A.–M. S.; Ferrero, Michel; Parcollet, Olivier; Georges, Antoine

doi:10.1103/physrevx.11.011058

Cited by 163 publications

(139 citation statements)

References 256 publications

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“…As already commented in the discussion of Figure 1, the correlation lengths at the pseudogap temperature T* range from 1.2 to about 2 lattice spacings. This is a clear indicator that the pseudogap mechanism in our case is not the one observed in the weak coupling regime of the Hubbard model [39,[70][71][72][73][74][75][76]: there, in contrast, the pseudogap is opened when the magnetic correlation length exceeds the thermal de Broglie wavelength of the quasiparticles ξ ≫ v F /(πT) (Vilk criterion), where v F is the Fermi velocity. Hence, in the weak coupling regime, large correlation lengths have to be present for opening the (pseudo-)gap.…”

Section: Momentum-dependent Susceptibility and Correlation Lengthsmentioning

confidence: 68%

“…Besides dynamical mean-field theory (DMFT) [31][32][33][34], which includes all temporal onsitecorrelations of the lattice problem, we use two complementary extensions of it: cellular dynamical mean-field theory (CDMFT) [35] and the dynamical vertex approximation (DΓA) [36,37], a diagrammatic extension of DMFT [38]. The combination of complementary numerical methods ("multi-method approach" [39,40]) turned out to be very useful and versatile recently for both purely model- [39,41] and material-based [18] studies.…”

Section: Model and Methodsmentioning

confidence: 99%

“…We note in passing that also incommensurate Néel order with Q ≠ (π, π) may occur in different parameter regimes of the model [50,62,67,68]. For obtaining the correlation length ξ we perform an Ornstein-Zernike fit with [39,49,69,70].…”

Section: Momentum-dependent Susceptibility and Correlation Lengthsmentioning

confidence: 99%

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Magnetic Properties and Pseudogap Formation in Infinite-Layer Nickelates: Insights From the Single-Band Hubbard Model

2022

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We study the magnetic and spectral properties of a single-band Hubbard model for the infinite-layer nickelate compound LaNiO2. As spatial correlations turn out to be the key ingredient for understanding its physics, we use two complementary extensions of the dynamical mean-field theory to take them into account: the cellular dynamical mean-field theory and the dynamical vertex approximation. Additionally to the systematic analysis of the doping dependence of the non-Curie-Weiss behavior of the uniform magnetic susceptibility, we provide insight into its relation to the formation of a pseudogap regime by the calculation of the one-particle spectral function and the magnetic correlation length. The latter is of the order of a few lattice spacings when the pseudogap opens, indicating a strong-coupling pseudogap formation in analogy to cuprates.

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Section: Momentum-dependent Susceptibility and Correlation Lengthsmentioning

confidence: 68%

Section: Model and Methodsmentioning

confidence: 99%

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Magnetic Properties and Pseudogap Formation in Infinite-Layer Nickelates: Insights From the Single-Band Hubbard Model

2022

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“…Even (quantum) critical exponents can be calculated [71][72][73][74]. DΓA has proven reliable compared with the numerically exact calculations where these are possible [75] and, in particular, provide for a more accurate determination of T c [76] since the full local frequency dependence of the two-particle vertex is included. Such local frequency dependence can affect even the non-local pairing through spin fluctuations.…”

Section: Non-local Correlations and Superconducting Phase Diagrammentioning

confidence: 99%

Phase Diagram of Nickelate Superconductors Calculated by Dynamical Vertex Approximation

Held

Worm

et al. 2022

Front. Phys.

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We review the electronic structure of nickelate superconductors with and without effects of electronic correlations. As a minimal model, we identify the one-band Hubbard model for the Ni 3dx2−y2 orbital plus a pocket around the A-momentum. The latter, however, merely acts as a decoupled electron reservoir. This reservoir makes a careful translation from nominal Sr-doping to the doping of the one-band Hubbard model mandatory. Our dynamical mean-field theory calculations, in part already supported by the experiment, indicate that the Γ pocket, Nd 4f orbitals, oxygen 2p, and the other Ni 3d orbitals are not relevant in the superconducting doping regime. The physics is completely different if topotactic hydrogen is present or the oxygen reduction is incomplete. Then, a two-band physics hosted by the Ni 3dx2−y2 and 3d3z2−r2orbitals emerges. Based on our minimal modeling, we calculated the superconducting Tc vs. Sr-doping x phase diagram prior to the experiment using the dynamical vertex approximation. For such a notoriously difficult to determine quantity as Tc, the agreement with the experiment is astonishingly good. The prediction that Tc is enhanced with pressure or compressive strain has been confirmed experimentally as well. This supports that the one-band Hubbard model plus an electron reservoir is the appropriate minimal model.

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“…We note that in strictly two dimensions, due to the Mermin-Wagner theorem 60 , long-range order can only set in at T = 0. As a spatial mean-field theory, DMFT does not verify this constraint, while it is captured in, e.g., DΓA 61,62 . In an experimental setting, however, perturbations by disorder (oxygen vacancies, etc.…”

Section: Discussionmentioning

confidence: 99%

Zoology of spin and orbital fluctuations in ultrathin oxide films

Pickem,

Kaufmann,

Held

et al. 2022

Preprint

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Many metallic transition-metal oxides turn insulating when grown as films that are only a few unitcells thick. The microscopic origins of these thickness induced metal-to-insulator transitions however remain under dispute. Here, we simulate the extreme case of a monolayer of an inconspicuous correlated metal-the strontium vanadate SrVO3-deposited on a SrTiO3 substrate. Crucially, our system can have a termination to vacuum consisting of either a SrO or a VO2 top layer. While we find that both lead to Mott insulating behavior at nominal stoichiometry, the phase diagram emerging upon doping-chemically or through an applied gate voltage-is qualitatively different. Indeed, our many-body calculations reveal a cornucopia of nonlocal fluctuations associated with (in)commensurate antiferromagnetic, ferromagnetic, as well as stripe and checkerboard orbital ordering instabilities. Identifying that the two geometries yield crystal-field splittings of opposite signs, we elucidate the ensuing phases through the lens of the orbital degrees of freedom. Quite generally, our work highlights that interface and surface reconstruction and the deformation or severing of coordination polyhedra in ultra-thin films drive rich properties that are radically different from the material's bulk physics.

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Tracking the Footprints of Spin Fluctuations: A MultiMethod, MultiMessenger Study of the Two-Dimensional Hubbard Model

Cited by 163 publications

References 256 publications

Magnetic Properties and Pseudogap Formation in Infinite-Layer Nickelates: Insights From the Single-Band Hubbard Model

Magnetic Properties and Pseudogap Formation in Infinite-Layer Nickelates: Insights From the Single-Band Hubbard Model

Phase Diagram of Nickelate Superconductors Calculated by Dynamical Vertex Approximation

Zoology of spin and orbital fluctuations in ultrathin oxide films

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