Inspired by recent experimental findings, we investigate various scenarios of the doped Hubbard model with impurity potentials. We calculate the lattice Green's function in a finite-size cluster and then map it to the continuum real space, which allows for a direct comparison with scanning tunneling microscopy measurements on the local density of states. Our simulations successfully reproduce experimental data, including the characteristic stripe- and ladder-shaped structures observed in cuprate systems. Moreover, our results establish a connection between previous numerical findings on stripe-ordered ground states and experimental observations, thus providing new insights into microscopic mechanisms of the Mott insulator to superconductor transition in cuprates.
The local density of states near dopants or impurities has recently been probed by scanning tunneling microscopy in both the parent and very lightly doped compounds of the high-
Tc cuprate superconductors. We use a slave-rotor representation of the Hubbard model to compute the local density of states on impurities in a Mott insulator. Our calculation accounts for the following key features of the experimental observation: (i) positions and amplitudes of the in-gap spectral weights of a single impurity; (ii) the spectral weight transfer from the upper Hubbard band to the lower Hubbard band; (iii) the difference between the cases of single and multiple impurities. For multiple impurities, our study explains the complete suppression of spectral weight observed at precisely the Fermi energy and links this property to zeros of the underlying bulk Green's function of the Mott insulating phase.
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
1/8 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
1/5 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.
We study electronic structure of hole- and electron-doped Mott insulators in the two-dimensional Hubbard model to reach a unified picture for the normal state of cuprate high-
Tc superconductors. By using a cluster extension of the dynamical mean-field theory, we demonstrate that structure of coexisting zeros and poles of the single-particle Green's function holds the key to understand Mott physics in the underdoped region. We show evidence for the emergence of non-Fermi-liquid phase caused by the topological quantum phase transition of Fermi surface by analyzing low-energy charge dynamics. The spectra calculated in a wide range of energy and momentum reproduce various anomalous properties observed in experiments for the high-
Tc cuprates. Our results reveal that the pseudogap in hole-doped cuprates has a
d-wavelike structure only below the Fermi level while it retains non-
d-wave structure with a fully opened gap above the Fermi energy even in the nodal direction due to a zero surface extending over the entire Brillouin zone. In addition to the non-
d-wave pseudogap, the present comprehensive identifications of the spectral asymmetry as to the Fermi energy, the Fermi arc, and the back-bending behavior of the dispersion, waterfall, and low-energy kink, in agreement with the experimental anomalies of the cuprates, do not support that these originate from (the precursors of) symmetry breakings such as the preformed pairing and the
d-density-wave fluctuations, but support that they are direct consequences of the proximity to the Mott insulator. Several possible experiments are further proposed to prove or disprove our zero mechanism.
Upon doping, Mott insulators often exhibit symmetry breaking where charge carriers and their spins organize into patterns known as stripes. For high-transition temperature cuprate superconductors, stripes are widely suspected to exist in a fluctuating form. We used numerically exact determinant quantum Monte Carlo calculations to demonstrate dynamical stripe correlations in the three-band Hubbard model, which represents the local electronic structure of the copper-oxygen plane. Our results, which are robust to varying parameters, cluster size, and boundary conditions, support the interpretation of experimental observations such as the hourglass magnetic dispersion and the Yamada plot of incommensurability versus doping in terms of the physics of fluctuating stripes. These findings provide a different perspective on the intertwined orders emerging from the cuprates' normal state.
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.
There is growing evidence that the hole-doped single-band Hubbard and t - J models do not have a superconducting ground state reflective of the high-temperature cuprate superconductors but instead have striped spin- and charge-ordered ground states. Nevertheless, it is proposed that these models may still provide an effective low-energy model for electron-doped materials. Here we study the finite temperature spin and charge correlations in the electron-doped Hubbard model using quantum Monte Carlo dynamical cluster approximation calculations and contrast their behavior with those found on the hole-doped side of the phase diagram. We find evidence for a charge modulation with both checkerboard and unidirectional components decoupled from any spin-density modulations. These correlations are inconsistent with a weak-coupling description based on Fermi surface nesting, and their doping dependence agrees qualitatively with resonant inelastic x-ray scattering measurements. Our results provide evidence that the single-band Hubbard model describes the electron-doped cuprates.