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arXiv:1902.06311 · Physical review. B./Physical review. B

Numerical investigation of spin excitations in a doped spin chain

Ekaterina M. Pärschke, Yao Wang, Brian Moritz, Thomas Devereaux, Cheng-Chien Chen, Krzysztof Wohlfeld

Published May 1, 2019• 17 citations
arXivHTMLPDF

Abstract

We study the doping evolution of spin excitations in a one-dimensional (1D) Hubbard model and its downfolded spin Hamiltonians, by using exact diagonalization combined with cluster perturbation theory. In all models we observe hardening (softening) of spin excitations upon electron (hole) doping, which are reminiscent of recent experiments on two-dimensional (2D) cuprate materials. We also find that the three-site and even higher-order terms are crucial for the low-energy effective spin models to reproduce the magnetic spectra of doped Hubbard systems at a quantitative level. To interpret the numerical results, we further employ a strong coupling slave-boson mean-field theory. The mean-field theory provides an intuitive understanding of the overall compact support of dynamic spin structure factors, including the shift of zero-energy modes and change of spin excitation bandwidth with doping. Our results can serve as predictive benchmarks for future inelastic x-ray or neutron scattering experiments on doped 1D antiferromagnetic Mott insulators.

DOI
10.1103/physrevb.99.205102

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We study the doping evolution of spin excitations in a one-dimensional (1D) Hubbard model and its downfolded spin Hamiltonians, by using exact diagonalization combined with cluster perturbation theory. In all models we observe hardening (softening) of spin excitations upon electron (hole) doping, which are reminiscent of recent experiments on two-dimensional (2D) cuprate materials. We also find that the three-site and even higher-order terms are crucial for the low-energy effective spin models to reproduce the magnetic spectra of doped Hubbard systems at a quantitative level. To interpret the numerical results, we further employ a strong coupling slave-boson mean-field theory. The mean-field theory provides an intuitive understanding of the overall compact support of dynamic spin structure factors, including the shift of zero-energy modes and change of spin excitation bandwidth with doping. Our results can serve as predictive benchmarks for future inelastic x-ray or neutron scattering experiments on doped 1D antiferromagnetic Mott insulators.
We study the magnetic and charge dynamical response of a Hubbard model in a two-leg ladder geometry using the density matrix renormalization group (DMRG) method and the random phase approximation within the fluctuation-exchange approximation (FLEX). Our calculations reveal that FLEX can capture the main features of the magnetic response from weak up to intermediate Hubbard repulsion for doped ladders, when compared with the numerically exact DMRG results. However, while at weak Hubbard repulsion both the spin and charge spectra can be understood in terms of weakly interacting electron-hole excitations across the Fermi surface, at intermediate coupling DMRG shows gapped spin excitations at large momentum transfer that remain gapless within the FLEX approximation. For the charge response, FLEX can only reproduce the main features of the DMRG spectra at weak coupling and high doping levels, while it shows an incoherent character away from this limit. Overall, our analysis shows that FLEX works surprisingly well for spin excitations at weak and intermediate Hubbard UUU values even in the difficult low-dimensional geometry such as a two-leg ladder. Finally, we discuss the implications of our results for neutron scattering and resonant inelastic x-ray scattering experiments on two-leg ladder cuprate compounds.
Using determinant quantum Monte Carlo (DQMC) simulations, we systematically study the doping dependence of the crossover from one to two dimensions and its impact on the magnetic properties of the Hubbard model. A square lattice of chains is used, in which the dimensionality can be tuned by varying the interchain coupling ${t}_{\ensuremath{\perp}}$. The dynamical spin structure factor and static quantities, such as the static spin susceptibility and nearest-neighbor spin correlation function, are characterized in the one- and two-dimensional limits as a benchmark. When the dimensionality is tuned between these limits, the magnetic properties, while evolving smoothly from one to two dimensions, drastically change regardless of the doping level. This suggests that the spin excitations in the two-dimensional Hubbard model, even in the heavily doped case, cannot be explained using the spinon picture known from one dimension. The DQMC calculations are complemented by cluster perturbation theory studies to form a more complete picture of how the crossover occurs as a function of doping and how doped holes impact magnetic order.
We study the dynamical, momentum-dependent two- and four-spin response functions in doped and undoped one-dimensional cuprates, as probed by resonant inelastic x-ray scattering, using an exact numerical diagonalization procedure. In the undoped ttt--JJJ system, the four-spin response vanishes at $\ensuremath{\pi}$, whereas the two-spin correlator is peaked around $\ensuremath{\pi}/2$, with generally larger spectral weight. Upon doping, spectra tend to soften and broaden, with a transfer of spectral weight toward higher energy. However, the total spectral weight and average peak position of either response are only weakly affected by doping up to a concentration of 1/8. Only the two-spin response at $\ensuremath{\pi}$ changes strongly, with a large reduction of spectral weight and enhancement of excitation energy. At other momenta, the higher energy, generic features of the magnetic response are robust against doping. It signals the presence of strong short-range antiferromagnetic correlations, even after doping mobile holes into the system. We expect this to hold also in higher dimensions.
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We discuss recent applications of exact numerical continued fraction expansion (CFE) techniques to calculate dynamical correlation functions of various strong-coupling models related to the high-temperature cuprate superconductors. For the two-dimensional square-lattice spin-1/2 Heisenberg antiferromagnet, we present exact results for the zero-temperature dynamical structure factor on finite-sized lattices and compare them to approximate results from a Schwinger boson mean-field theory, recently proposed by Arovas and Auerbach. We find that the mean-field theory represents a very good approximation to the exact spin excitation spectra and to the static spin correlations. We then investigation the dynamical spin-spin structure factor and the single-particle spectral function for finite model clusters with dopant induced hole-type charge carriers, in the strong-coupling limit of both the single-band Hubbard model (t-J-model) and the three-band Hubbard model (Kondo-Heisenberg model). Our results are consistent with the physical picture recently proposed by Zhang and Rice which implies an approximate mapping of the low-energy states in the three-band model onto an effective single-band theory. 33 refs., 4 figs.
We investigate the connection between doping-induced in-gap states and underlying spin excitations in Mott insulators by employing cluster perturbation theory on one-dimensional (1D) and quasi-1D Kitaev-Hubbard models. By manipulating Kitaev-like hopping terms ( 𝑡 ′ ) that selectively control spin anisotropies in the strong-coupling limit, we establish a direct correspondence between the kinetic dispersion of the in-gap states and the spin excitation spectra. Specifically, in the Z chain, in-gap states evolve from a gapless dispersion to a gapped flat band as the system transitions from the Heisenberg to the Ising model, exhibiting a gap scaling of 2 ⁢ 𝑡 ′ 2 / 𝑈 that matches the Ising spin gap. In the XY chain, the in-gap states split into a dispersive and a flat branch at the Kitaev limit, mirroring the Jordan-Wigner fermionic spectrum. For the two-leg ladder, we observe an emergent broad continuum of in-gap states that reflects the fractionalization of spin excitations, accompanied by a gap manifesting the presence of topological 𝑍 2 visons. Our results establish a robust correspondence between charge and spin dynamics in doped Mott insulators and demonstrate that in-gap states can serve as a probe of exotic quantum spin phenomena, including fractionalization and topological excitations, offering a new pathway to investigate spin liquids via spectroscopic probes of charge excitations.