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arXiv:2309.11556 · Physical review. B./Physical review. B

Composite structure of single-particle spectral function in lightly-doped Mott insulators

Jingyu Zhao, Zheng-Yu Weng

Published Mar 5, 2025• 3 citations
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Abstract

The internal structure of doped holes in the Mott insulator may provide important insight into the physics of doped cuprates. Its observability via a single-particle probe by scanning tunneling spectroscopy (STS) and angle-resolved photoemission spectroscopy (ARPES) is explored in this paper. Specifically, we study the single-particle spectral function based on a two-hole variational ground-state wave function [J.-Y. Zhao et al., Phys. Rev. X 12, 011062 (2022)] in the $t\text{\ensuremath{-}}J$ model. The latter as a strongly correlated state possesses a dichotomy of $d$-wave Cooper pairing and $s$-wave ``twisted'' hole pairing. This pairing structure will give rise to two branches of local spectral function at finite energies. The low-lying one corresponds to a nodal-like quasiparticle excitation and the higher branch is associated with the pair breaking of ``twisted'' quasiparticles, with the threshold energy resembling a pseudogap, which is consistent with the recent STS observation. It can be further extended into energy spectra in momentum space measurable by ARPES, where the low-energy dispersion is also shown to agree well with the quantum Monte Carlo numerical result for a single hole. It implies that the dominant pairing force arises from the twisted holes showing up in the high-energy branch. The effect of the next-nearest-neighbor hopping integral ${t}^{\ensuremath{'}}$ is also examined, which shows an interesting distinction between ${t}^{\ensuremath{'}}/t>0$ and ${t}^{\ensuremath{'}}/t\ensuremath{\le}0$ with a dramatic shift of the low-lying excitation from the nodal region to the antinodal region, but with the high-energy branch remaining insensitive to ${t}^{\ensuremath{'}}$. Finally, a possible ``orthogonality catastrophe'' effect, namely, a ``dark matter'' component in the strongly correlated wave function that cannot be directly detected by the single-electron spectroscopy, is briefly discussed.

DOI
10.1103/physrevb.111.104502

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The internal structure of doped holes in the Mott insulator may provide important insight into the physics of doped cuprates. Its observability via a single-particle probe by scanning tunneling spectroscopy (STS) and angle-resolved photoemission spectroscopy (ARPES) is explored in this paper. Specifically, we study the single-particle spectral function based on a two-hole variational ground-state wave function [J.-Y. Zhao et al., Phys. Rev. X 12, 011062 (2022)] in the t\ensuremath-Jt\text{\ensuremath{-}}Jt\ensuremath-J model. The latter as a strongly correlated state possesses a dichotomy of ddd-wave Cooper pairing and sss-wave twisted'' hole pairing. This pairing structure will give rise to two branches of local spectral function at finite energies. The low-lying one corresponds to a nodal-like quasiparticle excitation and the higher branch is associated with the pair breaking of twisted'' quasiparticles, with the threshold energy resembling a pseudogap, which is consistent with the recent STS observation. It can be further extended into energy spectra in momentum space measurable by ARPES, where the low-energy dispersion is also shown to agree well with the quantum Monte Carlo numerical result for a single hole. It implies that the dominant pairing force arises from the twisted holes showing up in the high-energy branch. The effect of the next-nearest-neighbor hopping integral t\ensuremath′{t}^{\ensuremath{'}}t\ensuremath′ is also examined, which shows an interesting distinction between t\ensuremath′/t>0{t}^{\ensuremath{'}}/t>0t\ensuremath′/t>0 and t\ensuremath′/t\ensuremath≤0{t}^{\ensuremath{'}}/t\ensuremath{\le}0t\ensuremath′/t\ensuremath≤0 with a dramatic shift of the low-lying excitation from the nodal region to the antinodal region, but with the high-energy branch remaining insensitive to t\ensuremath′{t}^{\ensuremath{'}}t\ensuremath′. Finally, a possible orthogonality catastrophe'' effect, namely, a dark matter'' component in the strongly correlated wave function that cannot be directly detected by the single-electron spectroscopy, is briefly discussed.
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For the ttt-JJJ model, variational wave functions can generally be constructed based on an accurate description of antiferromagnetism (AFM) at half-filling and an exact phase-string sign structure under doping. The single-hole-doped and two-hole-doped states, as determined by variational Monte Carlo (VMC) simulations, display sharply contrasting behaviors. The single-hole state constitutes a ``cat state'' that resonates strongly between a quasiparticle component and a local loop-current component, with approximately equal weights. In the ground state, the quasiparticle spectral weight ZkZ_{\mathbf{k}}Zk​ peaks at momenta k0≡(±π2,±π2)\mathbf{k}_0 \equiv (\pm\fracπ{2},\pm\fracπ{2})k0​≡(±2π​,±2π​). The total-energy dispersion versus k\mathbf{k}k agrees remarkably well with the Green function Monte Carlo results. However, Landau's one-to-one correspondence hypothesis for quasiparticles breaks down here with the incoherent component exhibiting intrinsic magnetization originating from a minimal 2×22\times22×2 loop current that forms a 4×44\times44×4 pattern on the square lattice--a finding in excellent agreement with density matrix renormalization group (DMRG) calculations. In the two-hole ground state, a new pairing mechanism is revealed: the two holes are automatically fused into a tightly bound object consisting of an incoherent dxyd_{xy}dxy​ pairing along the diagonal direction by compensating the local loop currents. This hole pair is again a ``cat state'' that resonates strongly between the incoherent dxyd_{xy}dxy​ and a coherent dx2−y2d_{x^2-y^2}dx2−y2​ Cooper channel to gain substantial hopping energy. Its size extends over an area of about 4×44\times 44×4 lattice spacings, much smaller than the divergent AFM correlation length, implying that it should survive as a minimal superconducting building block even in the dilute doping regime. Experimental implications and the generalization to the finite-doping case are briefly addressed.
We compute high-resolution angle-resolved photoemission spectroscopy of the Hubbard model using the unbiased determinant quantum Monte Carlo algorithm, revealing an asymmetry between electron and hole doping. Electron doping exhibits more coherent quasiparticles and stronger antiferromagnetic correlations compared to hole doping. At low doping, a nodal-antinodal dichotomy on the Fermi surface is observed, similar to cuprate experiments. The dichotomy reflects the momentum dependence of the Mott gap, as manifested in both the spectral function and the self-energy. For hole doping, we observe a transition towards the pseudogap, without signature of pocket formation. The simulated nuclear magnetic resonance pseudogap temperatures do not necessarily agree with the temperature determined by spectroscopy. These findings collectively suggest the pseudogap is a smooth crossover driven by strong correlations.
We study a ground-state ansatz for the single-hole-doped $t\text{\ensuremath{-}}J$ model in two dimensions via a variational Monte Carlo method. Such a single-hole wave function possesses finite angular momenta generated by hidden spin currents, which give rise to a novel ground-state degeneracy in agreement with recent exact diagonalization (ED) and density matrix renormalization group (DMRG) results. We further show that the wave function can be decomposed into a quasiparticle component and an incoherent momentum distribution in excellent agreement with the DMRG results up to an $8\ifmmode\times\else\texttimes\fi{}8$ lattice. Such a two-component structure indicates the breakdown of Landau's one-to-one correspondence principle, and in particular, the quasiparticle spectral weight vanishes by a power law in the large sample size limit. By contrast, turning off the phase string induced by the hole hopping in the so-called $\ensuremath{\sigma}\ifmmode\cdot\else\textperiodcentered\fi{}t\text{\ensuremath{-}}J$ model, a conventional Bloch-wave wave function with a finite quasiparticle spectral weight can be recovered, also in agreement with the ED and DMRG results. The present study shows that a singular effect already takes place in the single-hole-doped Mott insulator, by which the bare hole is turned into a non-Landau quasiparticle with translational-symmetry breaking. Generalizations to pairing and finite doping are briefly discussed.
Understanding pairing in the strong-coupling regime of doped Mott insulators remains an open problem in the context of cuprate superconductors. We perform ultra-high resolution numerical simulations of spectral functions in the highly underdoped t−Jt-Jt−J model and discover two coupled branches of hole pairs emerging at low energies in the largely unexplored two-particle spectrum. As spin anisotropy is tuned from the Ising limit to the SU(2)SU(2)SU(2)-symmetric Heisenberg regime, the lowest ddd-wave pair evolves from a single bipolaronic branch into two hybridized branches separated by an avoided crossing. We explain this behaviour using an effective two-channel model involving a tightly bound bipolaronic state and a second channel associated with two magnetic polarons. The model reproduces the qualitative low-energy spectra and implies near-resonant ddd-wave interactions in the SU(2)SU(2)SU(2)-symmetric t−Jt-Jt−J model, consistent with proximity to an emergent Feshbach-type resonance. To probe these predictions experimentally, we propose a Raman spectroscopy scheme for the attractive Hubbard model that can be directly implemented using ultracold atoms in optical lattices. Our work establishes two-particle spectroscopy, beyond single-particle Green's functions, as a powerful tool for revealing the microscopic origins of unconventional superconductivity.
Abstract How a Mott insulator develops into a weakly coupled metal upon doping is a central question to understanding various emergent correlated phenomena. To analyze this evolution and its connection to the high-Tc cuprates, we study the single-particle spectrum for the doped Hubbard model using cluster perturbation theory on superclusters. Starting from extremely low doping, we identify a heavily renormalized quasiparticle dispersion that immediately develops across the Fermi level, and a weakening polaronic side band at higher binding energy. The quasiparticle spectral weight roughly grows at twice the rate of doping in the low doping regime, but this rate is halved at optimal doping. In the heavily doped regime, we find both strong electron-hole asymmetry and a persistent presence of Mott spectral features. Finally, we discuss the applicability of the single-band Hubbard model to describe the evolution of nodal spectra measured by angle-resolved photoemission spectroscopy (ARPES) on the single-layer cuprate La2−xSrxCuO4 (0 ≤ x ≤ 0.15). This work benchmarks the predictive power of the Hubbard model for electronic properties of high-Tc cuprates.