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arXiv:2605.11830 · Fundamental Research

Relationship between doping-induced in-gap states and spin excitations in Kitaev-Hubbard models

Si-Qi Hou, Shun-Li Yu, Zhao-Yang Dong, Jian-Xin Li

Published Aug 1, 2026• 0 citations
arXivHTMLPDF

Abstract

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.

DOI
10.1016/j.fmre.2026.08.007

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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.
Electronic band structures usually remain unaffected by doping via a chemical-potential shift or by increasing the temperature in conventional band insulators. In contrast, it has been shown that those of Mott and Kondo insulators can be altered by doping or by increasing the temperature: electronic modes are induced within the band gap, exhibiting momentum-shifted magnetic dispersion relations from the band edges. Here, this study demonstrates that the underlying mechanism of the remarkable strong-correlation effects can be generalized to the emergence of electronic modes caused by various spin and charge perturbations, including magnetization of spin-gapped Mott and Kondo insulators. These emergent modes can alter the band structure if a macroscopic number of spins or charges are excited by the perturbations at a given moment. The origins and dispersion relations of these emergent modes, particularly why and how the dispersion relations depend on the momentum and energy of the perturbations, are elucidated by investigating the selection rules and using the Bethe ansatz and the effective theory for weak inter-unit-cell hopping. The validity and generality of the theoretical results across different models and spatial dimensions are verified by numerical calculations for the one- and two-dimensional Hubbard models, periodic Anderson models, Kondo lattice models, and ladder and bilayer Hubbard models. This study provides crucial insights into why and how spin and charge perturbations can alter the band structure in strongly correlated insulators, thereby paving the way for band-structure engineering in strong-correlation electronics, which enables previously unexplored functionalities by exploiting the unconventional characteristics revealed in this paper.
An intuitive interpretation of the relationship between the dispersion relation of the single-particle excitation in a metal and that of the spin excitation in a Mott insulator is presented, based on the results for the one- and two-dimensional Hubbard models obtained by using the Bethe ansatz, dynamical density-matrix renormalization group method, and cluster perturbation theory. The dispersion relation of the spin excitation in the Mott insulator is naturally constructed from that of the single-particle excitation in the zero-doping limit in both one- and two-dimensional Hubbard models, which allows us to interpret the doping-induced states as the states that lose charge character toward the Mott transition. The characteristic feature of the Mott transition is contrasted with the feature of a Fermi liquid and that of the transition between a band insulator and a metal.
An intuitive interpretation of the relationship between the dispersion relation of the single-particle excitation in a metal and that of the spin excitation in a Mott insulator is presented, based on the results for the one- and two-dimensional Hubbard models obtained by using the Bethe ansatz, dynamical density-matrix renormalization group method, and cluster perturbation theory. The dispersion relation of the spin excitation in the Mott insulator is naturally constructed from that of the single-particle excitation in the zero-doping limit in both one- and two-dimensional Hubbard models, which allows us to interpret the doping-induced states as the states that lose charge character toward the Mott transition. The characteristic feature of the Mott transition is contrasted with the feature of a Fermi liquid and that of the transition between a band insulator and a metal.
Mott insulators with localized magnetic moments will exhibit a quantum spin liquid state when the quantum fluctuations are strong enough to suppress the ordering of the spins. Such an entangled state will give rise to collective excitations, in which spin and charge information are carried separately. Our angle-resolved photoemission spectroscopy measurements on single-layer 1T-TaS_{2} show a flat band around the zone center and a gap opening of about 200 meV in the low temperature, indicating 2D Mott insulating nature in the system. This flat band is dispersionless in momentum space but shows anomalously broad width around the zone center and the spectral weight decays rapidly as momentum increases. The observation is described as a spectral continuum from electron fractionalization, corroborated by a low energy effective model. The intensity of the flat band is reduced by surface doping with magnetic adatoms and the gap is closing, a result from the interaction between spin impurities coupled with spinons and the chargons, which gives rise to a charge redistribution. Doping with nonmagnetic impurities behaves differently as the chemical potential shift dominates. These findings provide insight into the quantum spin liquid states of strongly correlated electrons on 2D triangular lattices.
In strongly correlated electron systems, the emergence of states in the Mott gap in the single-particle spectrum following the doping of the Mott insulator is a remarkable feature that cannot be explained in a conventional rigid-band picture. Here, based on an analysis of the quantum numbers and the overlaps of relevant states, as well as through a demonstration using the ladder and bilayer $t\text{\ensuremath{-}}J$ models, it is shown that in a continuous Mott transition due to hole doping, the magnetically excited states of the Mott insulator generally emerge in the electron-addition spectrum with the dispersion relation shifted by the Fermi momentum in the momentum region where the lower Hubbard band is not completely filled. This implies that the dispersion relation of a free-electron-like mode in the electron-addition spectrum eventually transforms into essentially the momentum-shifted magnetic dispersion relation of the Mott insulator, while its spectral weight gradually disappears toward the Mott transition. This feature reflects the spin-charge separation of the Mott insulator.
Unraveling the nature of the doping-induced transition between a Mott insulator and a weakly correlated metal is crucial to understanding novel emergent phases in strongly correlated materials. For this purpose, we study the evolution of spectral properties upon doping Mott insulating states by utilizing the cluster perturbation theory on the Hubbard and t−−Jt--Jt−−J-like models. Specifically, a quasifree dispersion crossing the Fermi level develops with small doping, and it eventually evolves into the most dominant feature at high doping levels. Although this dispersion is related to the free-electron hopping, our study shows that this spectral feature is, in fact, influenced inherently by both electron-electron correlation and spin-exchange interaction: the correlation destroys coherence, while the coupling between spin and mobile charge restores it in the photoemission spectrum. Due to the persistent impact of correlations and spin physics, the onset of gaps or the high-energy anomaly in the spectral functions can be expected in doped Mott insulators.