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arXiv:2303.00756 · Physical review. B./Physical review. B

Density matrix renormalization group based downfolding of the three-band Hubbard model: Importance of density-assisted hopping

Shengtao Jiang, Douglas J. Scalapino, Steven R. White

Published Oct 24, 2023• 35 citations
arXivHTMLPDF

Abstract

Typical Wannier-function downfolding starts with a mean-field or density functional set of bands to construct the Wannier functions. Here, we carry out a controlled approach, using density matrix renormalization group computed natural orbital bands, to downfold the three-band Hubbard model to an effective single-band model. A sharp drop-off in the natural orbital occupancy at the edge of the first band provides a clear justification for a single-band model. Constructing Wannier functions from the first band, we compute all possible two-particle terms and retain those with significant magnitude. The resulting single-band model includes two-site density-assisted hopping terms with ${t}_{n}\ensuremath{\sim}0.6t$. These terms lead to a reduction of the ratio $U/{t}_{\mathrm{eff}}$, and are important in capturing the doping-asymmetric carrier mobility, as well as in enhancing the pairing in a single-band model for the hole-doped cuprates.

DOI
10.1103/physrevb.108.l161111

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Typical Wannier-function downfolding starts with a mean-field or density functional set of bands to construct the Wannier functions. Here, we carry out a controlled approach, using density matrix renormalization group computed natural orbital bands, to downfold the three-band Hubbard model to an effective single-band model. A sharp drop-off in the natural orbital occupancy at the edge of the first band provides a clear justification for a single-band model. Constructing Wannier functions from the first band, we compute all possible two-particle terms and retain those with significant magnitude. The resulting single-band model includes two-site density-assisted hopping terms with tn\ensuremath∼0.6t{t}_{n}\ensuremath{\sim}0.6ttn​\ensuremath∼0.6t. These terms lead to a reduction of the ratio U/teffU/{t}_{\mathrm{eff}}U/teff​, and are important in capturing the doping-asymmetric carrier mobility, as well as in enhancing the pairing in a single-band model for the hole-doped cuprates.
Sliced-basis DMRG(sb-DMRG) is used to simulate a chain of hydrogen atoms and to construct low-energy effective Hubbard-like models. The downfolding procedure first involves a change of basis to a set of atom-centered Wannier functions constructed from the natural orbitals of the exact DMRG one-particle density matrix. The Wannier function model is then reduced to a fewer-parameter Hubbard-like model, whose parameters are determined by minimizing the expectation value of the Wannier Hamiltonian in the ground state of the Hubbard Hamiltonian. This indirect variational procedure not only yields compact and simple models for the hydrogen chain, but also allows us to explore the importance of constraints in the effective Hamiltonian, such as the restricting the range of the single-particle hopping and two-particle interactions, and to assess the reliability of more conventional downfolding. The entanglement entropy for a model's ground state, cut in the middle, is an important property determining the ability of DMRG and tensor networks to simulate the model, and we study its variation with the range of the interactions. Counterintuitively, we find that shorter ranged interactions often have larger entanglement.
We calculate the properties of the two-band Hubbard model using the dynamical cluster approximation. The phase diagram resembles the generic phase diagram of the cuprates, showing a strong asymmetry with respect to electron- and hole-doped regimes, in agreement with experiment. Asymmetric features are also seen in one-particle spectral functions and in the charge, spin, and ddd-wave pairing-susceptibility functions. We address the possible reduction of the two-band model to a low-energy single-band one, as it was suggested by Zhang and Rice. Comparing the two-band Hubbard model properties with the single-band Hubbard model ones, we have found similar low-energy physics provided that the next-nearest-neighbor hopping term ${t}^{\ensuremath{'}}$ has a significant value $({t}^{\ensuremath{'}}∕t\ensuremath{\approx}0.3)$. The parameter ${t}^{\ensuremath{'}}$ is the main culprit for the electron-hole asymmetry. However, a significant value of ${t}^{\ensuremath{'}}$ cannot be provided in a strict Zhang and Rice [Phys. Rev. B 37, R3759 (1988); 41, 7243 (1990)] picture where the extra holes added into the system bind to the existing Cu holes forming local singlets. We note that by considering approximate singlet states, such as plaquette states, reasonable values of ${t}^{\ensuremath{'}}$, which capture qualitatively the physics of the two-band model, can be obtained. We conclude that a single-band $t\text{\ensuremath{-}}{t}^{\ensuremath{'}}\text{\ensuremath{-}}U$ Hubbard model captures the basic physics of the cuprates concerning superconductivity, antiferromagnetism, pseudogap, and electron-hole asymmetry, but is not suitable for a quantitative analysis or to describe physical properties involving energy scales larger than about 0.5 eV.
The mean field Green function solution of the two-band singlet-hole Hubbard model for high-T c superconductivity in cuprates (N.M. Plakida et al., Phys. Rev. B51, 16599 (1995), JETP 97, 331 (2003)) involves expressions of higher order correlation functions describing respectively the singlet hopping and the superconducting pairing. Rigorous derivation of their values is reported based on the finding that specific invariant classes of polynomial Green functions in terms of the Wannier overlap coefficients v ij exist.
In a Fermi system near or at half-filling, a specific superconducting pairing channel, if not explicitly included in the Hamiltonian, can be boosted by suppressing a competing pairing channel; this is exemplified by the enhancement of extended sss-wave correlations upon suppressing sss-wave Cooper pairing. This phenomenon, originally found by the use of generalized uncertainty relations is referred to as order by projection. The case of zero on-site Coulomb interaction in the thermodynamic limit, confirms this mechanism through the analytical solution. In this study, we go further and systematically investigate this mechanism for a strongly correlated fermionic Hubbard model, now with finite on-site interaction, on a square lattice with an extended set of hopping parameters. We explore the behaviors of different pairing channels when one of them is suppressed, utilizing density matrix renormalization group calculations. Our findings provide numerical evidence supporting the existence of order by projection in the strongly correlated system we studied. We also investigate the effect of the strength of Hubbard UUU, next-nearest-neighbor ${t}^{\ensuremath{'}}$, hole doping, as well as finite-size scaling approaching the thermodynamic limit.
A lightly doped single-band Hubbard model on a two leg ladder exhibits a Luther-Emery phase, while the three-band Hubbard ladder behaves as a Luttinger liquid upon hole doping. In order to understand this discrepancy, we present a systematic density-matrix renormalization group study of the three-band Hubbard model on two-leg cylinders with further-neighbor particle hoppings. The inclusion of the longer-range hopping is motivated by the studies of the single-band Hubbard model in which the further-neighbor hopping terms are suggested to be crucial for the unconventional superconductivity. When the longer-range hopping parameters are small, the ground state is a Luttinger liquid having mutually commensurate superconducting, charge and spin density wave correlations. Increasing the longer-range hopping drives a transition into a Luther-Emery phase with quasi-long ranged superconducting and charge orders but short-ranged spin-spin correlations. By down-folding the three-band Hubbard model into an effective ttt-t′t't′-JJJ-J′J'J′ model, we find that in the Luther-Emery phase, both the nearest and second neighbor kinetic energies are enhanced due to an effective increase of copper-oxygen hybridization. Amplifying inter-cell oxygen orbital hopping mirrors the benefits of reducing the charge transfer energy, causing doped holes to favor oxygen orbitals and strengthening superconducting pairing.
The relevance of the single-band two-dimensional Hubbard model to superconductivity in the doped cuprates has recently been questioned, based on density matrix renormalization group (DMRG) computations that found superconductivity over an unrealistically broad doping region upon electron-doping, yet a complete absence of superconductivity for hole-doping. We report very similar results from DMRG calculations on a Cu2O3{\mathrm{Cu}}_{2}{\mathrm{O}}_{3}Cu2​O3​ two-leg ladder within the parent three-band correlated-electron Hamiltonian. The strong asymmetry found in our calculations are in contradiction to the deep and profound symmetry in the experimental phase diagrams of electron- and hole-doped cuprate superconductors, as seen from the occurrence of quantum critical points within the superconducting domes in both cases that are characterized by Fermi surface reconstruction, large jumps in carrier density, and strange metal behavior.