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The Journal of Physical Chemistry A

Ordering Effect of Charge–Charge Repulsion in Doped Antiferromagnetic Lattices: A Coupled Cluster Study

Léo Gaspard, Cyril Martins, Jean‐Paul Malrieu

Published Nov 15, 2024• 0 citations
Publisher

Abstract

In quantum chemistry, single-reference Coupled Cluster theory, and its refinements introduced by Bartlett, has become a "gold-standard" predictive method for taking into account electronic correlations in molecules. In this article, we introduce a new formalism based on a Coupled Cluster expansion of the wave function that is suited to describe model periodic systems and apply this methodology to the case of hole-doped antiferromagnetic two-dimensional (2D)-square spin-lattices as a proof of concept. More precisely, we focus our study on 1/5 and 1/7 doping ratios and discuss the possible ordering effect due to large hole-hole repulsion. Starting from one of the equivalent single determinants exhibiting a full spin alternation and the most remote location of the holes as a single reference, the method incorporates some corrections to the traditional Coupled Cluster formalism to take into account the nonadditivity of excitation energies to multiply excited determinants. The amplitudes of the excitations, which are possible on the excited determinants but impossible on the reference, are evaluated perturbatively, while their effect is treated as a dressing in the basic equations. The expansion does not show any sign of divergence of the wave operator. Finally, the probabilities of holes moving toward the first- and second-neighboring sites are reported, which confirms the importance of the hole-hole repulsion and offers a picture of how stripes expand around its central line in the "stripe phases" observed in cuprates.

DOI
10.1021/acs.jpca.4c04277

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In quantum chemistry, single-reference Coupled Cluster theory, and its refinements introduced by Bartlett, has become a "gold-standard" predictive method for taking into account electronic correlations in molecules. In this article, we introduce a new formalism based on a Coupled Cluster expansion of the wave function that is suited to describe model periodic systems and apply this methodology to the case of hole-doped antiferromagnetic two-dimensional (2D)-square spin-lattices as a proof of concept. More precisely, we focus our study on 1/5 and 1/7 doping ratios and discuss the possible ordering effect due to large hole-hole repulsion. Starting from one of the equivalent single determinants exhibiting a full spin alternation and the most remote location of the holes as a single reference, the method incorporates some corrections to the traditional Coupled Cluster formalism to take into account the nonadditivity of excitation energies to multiply excited determinants. The amplitudes of the excitations, which are possible on the excited determinants but impossible on the reference, are evaluated perturbatively, while their effect is treated as a dressing in the basic equations. The expansion does not show any sign of divergence of the wave operator. Finally, the probabilities of holes moving toward the first- and second-neighboring sites are reported, which confirms the importance of the hole-hole repulsion and offers a picture of how stripes expand around its central line in the "stripe phases" observed in cuprates.
We determine the spin and charge orders in the ground state of the doped two-dimensional (2D) Hubbard model in its simplest form, namely with only nearest-neighbor hopping and on-site repulsion. At half-filling, the ground state is known to be an antiferromagnetic Mott insulator. Doping Mott insulators is believed to be relevant to the superconductivity observed in cuprates. A variety of candidates have been proposed for the ground state of the doped 2D Hubbard model. A recent work employing a combination of several state-of-the-art numerical many-body methods established the stripe order as the ground state near 1/81/81/8 doping at strong interactions. In this paper, we apply one of these methods, the cutting-edge constrained-path auxiliary field quantum Monte Carlo (AFQMC) method with self-consistently optimized gauge constraints, to systematically study the model as a function of doping and interaction strength. With careful finite size scaling based on large-scale computations, we map out the ground state phase diagram in terms of its spin and charge order. We find that modulated antiferromagnetic order persists from near half-filling to about 1/51/51/5 doping. At lower interaction strengths or larger doping, these ordered states are best described as spin-density waves, with essentially delocalized holes and modest oscillations in charge correlations. When the charge correlations are stronger (large interaction or small doping), they are best described as stripe states, with the holes more localized near the node in the antiferromagnetic spin order. In both cases, we find that the wavelength in the charge correlations is consistent with so-called filled stripes.
The formation of density modulations observed in cuprates by means of scanning tunneling microscopy is analyzed in the framework of an effective model for hole-doped short-range two-dimensional antiferromagnets. That model has been derived from the $t\text{\ensuremath{-}}J$ model on the square lattice. It is defined in terms of hard-core bosons. The latter objects represent tightly bound hole pairs. Long-range Coulomb repulsion between them is assumed. The nature of the ground state for the effective model is determined by analyzing the density correlation function and the density structure factor. The exact diagonalization for four hard-core bosons in the 128-site cluster, which corresponds to eight holes in the $8\ifmmode\times\else\texttimes\fi{}8$ cluster of sites in the initial square lattice, is performed to derive these quantities. Signatures of the density modulations with the periodicity 4 spacings between nearest-neighbor sites in the initial square lattice in horizontal and vertical directions and with the full symmetry of that lattice may be seen both in the density correlation function and in the density structure factor. On the other hand, a strong tendency to form smectic order may be noticed in the results of the calculation. It turns out that the ground state is a symmetric combination of states representing stripes running either in the vertical or in the horizontal directions. In a real system, the same effect may have the formation of regions with short-range fluctuating stripe order oriented either vertically or horizontally.
Intertwining of spin, charge, and pairing correlations in the repulsive two-dimensional Hubbard model is shown through unrestricted variational calculations, with projected wave functions free of symmetry breaking. A crossover from incommensurate antiferromagnetism to stripe order naturally emerges in the hole-doped region when increasing the on-site coupling. Although effective attractive pairing interactions are identified, they are strongly fragmented in several modes including ddd-wave pairing and more exotic channels related to an underlying stripe. We demonstrate that the entanglement of a mean-field wave function by symmetry restoration can largely account for interaction effects, and that our approach is exact for a two-site cluster.
We present a generalization of the recently proposed variational cluster perturbation theory to extended Hubbard models at half-filling with repulsive nearest neighbor interaction. The method takes into account short-range correlations correctly by the exact diagonalization of clusters of finite size, whereas long-range order beyond the size of the clusters is treated on a mean-field level. For one dimension, we show that quantum Monte Carlo and density-matrix renormalization-group results can be reproduced with very good accuracy. Moreover we apply the method to the two-dimensional extended Hubbard model on a square lattice. In contrast to the one-dimensional case, a first order phase transition between spin density wave phase and charge density wave phase is found as function of the nearest-neighbor interaction at onsite interactions $U\ensuremath{\geqslant}3t$. The single-particle spectral function is calculated for both the one-dimensional and the two-dimensional system.
In two-dimensional systems possessing a high degree of symmetry, the repulsive electron-electron interaction produces a pairing force; the mechanism would fail in the presence of strong distortions. We have studied this in the one-band and three-band Hubbard Model. From partially occupied orbitals one obtains pair eigenstates of the Hamiltonian with no on-site repulsion (the W=0 pairs). The concept of W=0 pairs allows to make qualitative and quantitative predictions about the behaviour of interacting many-body systems, a quite remarkable and unusual situation. Exact numerical solutions for clusters with ``magic'' hole numbers reveal attraction between the holes in W=0 pairs. The effect occurs in all fully symmetric clusters which are centered on a Cu site; then holes get paired in a wide, physically relevant parameter range and show superconducting quantization of the magnetic flux. A canonical transformation of the Hamiltonian, valid for clusters and for the full plane, leads to a Cooper-like equation for the W=0 pairs. We have evaluated the effective interaction and found that W=0 pairs are the bare quasiparticles which, once dressed, become two-hole bound states. We applied the above theory to the doped antiferromagnet, and found that the ground state at half filling is the singlet component of a determinantal state. We write down this determinant and the ground state wave function explicitly in terms of a many-body W=0 eigenstate. Our analytical results for the 4×44\times 44×4 square lattice at half filling and with doped holes, compared to available numerical data, demonstrate that the method, besides providing intuitive grasp on pairing, also has quantitative predictive power.
Strong electron correlations lie at the origin of high-temperature superconductivity. Its essence is believed to be captured by the Fermi-Hubbard model of repulsively interacting fermions on a lattice. Here we report on the site-resolved observation of charge and spin correlations in the two-dimensional (2D) Fermi-Hubbard model realized with ultracold atoms. Antiferromagnetic spin correlations are maximal at half-filling and weaken monotonically upon doping. At large doping, nearest-neighbor correlations between singly charged sites are negative, revealing the formation of a correlation hole, the suppressed probability of finding two fermions near each other. As the doping is reduced, the correlations become positive, signaling strong bunching of doublons and holes, in agreement with numerical calculations. The dynamics of the doublon-hole correlations should play an important role for transport in the Fermi-Hubbard model.