Phase Diagram of a Three-Orbital Model for High-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>T</mml:mi></mml:mrow><mml:mrow><mml:mi>c</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>Cuprate Superconductors

Weber, Cédric; Giamarchi, Thierry; Varma, C. M.

doi:10.1103/physrevlett.112.117001

Cited by 52 publications

(46 citation statements)

References 29 publications

(34 reference statements)

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“…Local spin-spin correlation function FCI |S i · S j | FCI (i = 1) (right) of the correlated i-FCIQMC wave function | FCI in the metallic RHF one-particle basis. Like previous studies [37][38][39][40][41][42], we find that the exact i-FCIQMC ground state establishes an antiferromagnetic long-range order across the copper sites, illustrated by the staggered magnetization, (Table I). Again, UHF theory reproduces this closely by separating α and β orbitals on two sublattices while yielding identical band structures for both channels.…”

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confidence: 87%

Insights into the structure of many-electron wave functions of Mott-insulating antiferromagnets: The three-band Hubbard model in full configuration interaction quantum Monte Carlo

2015

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We investigate the ground-state wave function of a prototypical strongly correlated system, a three-band (p-d) Hubbard model of cuprates, using full configuration interaction quantum Monte Carlo. We show that the configuration interaction description of the exact ground state wave function is profoundly affected by the choice of single-particle representation, in a counterintuitive manner. Thus a broken-symmetry unrestricted Hartree-Fock basis, which at a single configuration level produces a qualitatively correct description of the antiferromagnet, results in a highly entangled exact solution consisting of high particle-hole excitations of the reference. This wave function is found to be very difficult to approximate using subspace diagonalizations. Conversely, a restricted Hartree-Fock basis, which yields at a single configuration level a qualitatively incorrect paramagnetic metal, results in a relatively rapidly converging configuration interaction expansion. Convergence can be further accelerated by adopting a natural orbital representation. Our results suggest that with the correct single-particle basis, such strongly correlated systems may be described by relatively compact wave functions.

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confidence: 87%

Insights into the structure of many-electron wave functions of Mott-insulating antiferromagnets: The three-band Hubbard model in full configuration interaction quantum Monte Carlo

2015

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“…So far, the application of the dynamical mean field theory 22,23 , variational wave function approach 24 , as well as of determinant quantum Monte Carlo 25 methods, has lead to reproduction of the charge transfer insulating phase for the half-filled situation, which corresponds to five valence electrons per CuO −− 2 complex. Moreover, the appearance of the magnetically ordered (AF/SDW) states close to the half-filling and superconductivity have been studied with the use of variational wave functions [26][27][28][29] . The dome-like behavior of the SC amplitude as a function of doping as well as the anticorrelation between the charge-transfer energy value and the maximal T C , has been reported with the use of the cluster DMFT calculations 20 .…”

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confidence: 99%

Superconductivity in the three-band model of cuprates: Variational wave function study and relation to the single-band case

et al. 2019

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The d-wave superconductivity is analyzed within the three-band d-p model with the use of the diagrammatic expansion of the Guztwiller wave function method (DE-GWF). The determined stability regime of the superconducting state appears in the range of hole doping δ 0.35, with the optimal doping close to δ ≈ 0.19. The pairing amplitudes between the d-orbitals due to copper and px/py orbitals due to oxygen are analyzed together with the hybrid d-p pairing. The d-d pairing between the nearest neighboring atomic sites leads to the dominant contribution to the SC phase. Moreover, it is shown that the decrease of both the Coulomb repulsion on the copper atomic sites (U d ) and the charge transfer energy between the oxygen and copper atomic sites ( dp ) increases the pairing strength as it moves the system from the strong to the intermediate-correlation regime, where the pairing is maximized. Such a result is consistent with our analysis of the ratio of changes in the hole content at the d and p orbitals due to doping, which, according to experimental study, increases with the increasing maximal critical temperature [cf. Nat. Commun. 7, 11413 (2016)]. Furthermore, the results for the three-band model are compared to those for the effective single-band picture and similarities between the two approaches are discussed. For the sake of completeness, the normal-state characteristics determined from the DE-GWF approach are compared with those resulting from the Variational Quantum Monte Carlo method with inter-site correlations included through the appropriate Jastrow factors. arXiv:1812.03677v1 [cond-mat.supr-con]

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“…In addition, we explore the impact of next-nearest neighbor oxygen-oxygen hopping t pp , which has been proposed to be necessary for orbital loop order. 53 Setting t pp ∼ 2t pp ∼ t pd helps circulating currents develop locally but does not stabilize long-range order.…”

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confidence: 99%

Numerical exploration of spontaneous broken symmetries in multiorbital Hubbard models

et al. 2014

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We study three proposals for broken symmetry in the cuprate pseudogap -oxygen antiferromagnetism, ΘII orbital loop currents, and circulating currents involving apex oxygens -through numerical exploration of multi-orbital Hubbard models. Our numerically exact results show no evidence for the existence of oxygen antiferromagnetic order or the ΘII phase in the three-orbital Hubbard model. The model also fails to sustain an ordered current pattern even with the presence of additional apex oxygen orbitals. We thereby conclude that it is difficult to stabilize the aforementioned phases in the multi-orbital Hubbard models for parameters relevant to cuprate superconductors. However, the ΘII phase might be stabilized through explicit flux terms. We find an enhanced propensity for circulating currents with such terms in calculations simulating applied stress or strain, which skew the copper-oxygen plane to resemble a kagome lattice. We propose an experimental viewpoint to shed additional light on this problem.

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Phase Diagram of a Three-Orbital Model for High-TcCuprate Superconductors

Cited by 52 publications

References 29 publications

Insights into the structure of many-electron wave functions of Mott-insulating antiferromagnets: The three-band Hubbard model in full configuration interaction quantum Monte Carlo

Insights into the structure of many-electron wave functions of Mott-insulating antiferromagnets: The three-band Hubbard model in full configuration interaction quantum Monte Carlo

Superconductivity in the three-band model of cuprates: Variational wave function study and relation to the single-band case

Numerical exploration of spontaneous broken symmetries in multiorbital Hubbard models

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