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arXiv:2510.06693 · Computational Materials Today

Quasiparticle description of angle-resolved photoemission spectroscopy for SrCuO2

Dimitar L. Pashov, Casey Eichstaedt, Swagata Acharya, Mark van Schilfgaarde

Published Oct 11, 2025• 2 citations
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Abstract

SrCuO 2 has long been considered a near-archetypal realization of a quasi-one-dimensional (1D) system of interacting electrons with short-range interactions. Within this framework, experimental observations — interpreted through the lens of the 1D Hubbard model — suggest that electron and hole excitations decay into two types of (unphysical) collective bosonic modes: “spinons”, which carry the spin degree of freedom, and “holons, which carry the charge degree of freedom. This model, known as spin-charge separation, is most directly evidenced by angle-resolved photoemission spectroscopy (ARPES), where a photo-induced hole decays into a continuum of these excitations. Here we present an alternative perspective grounded in first-principles, self-consistent, and parameter-free many-body perturbation theory. In this revised quasiparticle framework, ARPES can be understood as a one-body effect arising from mild disorder in a long-range antiferromagnetic ground state. the emergence of the so-called spinon branch arises naturally from spin disorder, the anomalous linewidths are accurately captured, and we provide a compelling explanation for the spectral weight observed at the non-magnetic zone boundary. This reinterpretation provides a unified explanation for key experimental signatures previously attributed to spin-charge separation, including features observed in optical conductivity. Additionally, we show that SrCuO 2 exhibits a nontrivial interchain coupling that significantly influences both its one-particle and two-particle spectral functions. By comparing the spectral features of SrCuO 2 with those of La 2 CuO 4 , we argue that SrCuO 2 shares notable similarities with the two-dimensional cuprates—both being rooted in a common CuO 4 plaquette-based molecular orbital framework.

DOI
10.1016/j.commt.2025.100041

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SrCuO 2 has long been considered a near-archetypal realization of a quasi-one-dimensional (1D) system of interacting electrons with short-range interactions. Within this framework, experimental observations — interpreted through the lens of the 1D Hubbard model — suggest that electron and hole excitations decay into two types of (unphysical) collective bosonic modes: “spinons”, which carry the spin degree of freedom, and “holons, which carry the charge degree of freedom. This model, known as spin-charge separation, is most directly evidenced by angle-resolved photoemission spectroscopy (ARPES), where a photo-induced hole decays into a continuum of these excitations. Here we present an alternative perspective grounded in first-principles, self-consistent, and parameter-free many-body perturbation theory. In this revised quasiparticle framework, ARPES can be understood as a one-body effect arising from mild disorder in a long-range antiferromagnetic ground state. the emergence of the so-called spinon branch arises naturally from spin disorder, the anomalous linewidths are accurately captured, and we provide a compelling explanation for the spectral weight observed at the non-magnetic zone boundary. This reinterpretation provides a unified explanation for key experimental signatures previously attributed to spin-charge separation, including features observed in optical conductivity. Additionally, we show that SrCuO 2 exhibits a nontrivial interchain coupling that significantly influences both its one-particle and two-particle spectral functions. By comparing the spectral features of SrCuO 2 with those of La 2 CuO 4 , we argue that SrCuO 2 shares notable similarities with the two-dimensional cuprates—both being rooted in a common CuO 4 plaquette-based molecular orbital framework.
Angle-resolved photoemission spectroscopy (ARPES) has revealed peculiar properties of mobile dopants in correlated antiferromagnets (AFMs). But, describing them theoretically, even in simplified toy models, remains a challenge. Here, we study ARPES spectra of a single mobile hole in the $t\ensuremath{-}J$ model. Recent progress in the microscopic description of mobile dopants allows us to use a geometric decoupling of spin and charge fluctuations at strong couplings, from which we conjecture a one-to-one relation of the one-dopant spectral function and the spectrum of a constituting spinon in the undoped parent AFM. We thoroughly test this hypothesis for a single hole doped into a two-dimensional Heisenberg AFM by comparing our semianalytical predictions to previous quantum Monte Carlo results and our large-scale time-dependent matrix product state calculations of the spectral function. Our conclusion is supported by a microscopic trial wave function describing spinon-chargon bound states, which captures the momentum and t/Jt/Jt/J dependence of the quasiparticle residue. From our conjecture we speculate that ARPES measurements in the pseudogap phase of cuprates may directly reveal the Dirac-fermion nature of the constituting spinons. Specifically, we demonstrate that our trial wave function provides a microscopic explanation for the sudden drop of spectral weight around the nodal point associated with the formation of Fermi arcs, assuming that additional frustration suppresses long-range AFM ordering. We benchmark our results by studying the crossover from two to one dimension, where spinons and chargons are confined and deconfined, respectively.
The recent advances in angle-resolved photoemission techniques allowed the unambiguous experimental confirmation of spin-charge decoupling in quasi-one-dimensional (1D) Mott insulators. This opportunity stimulates a quantitative analysis of the spectral function $A(k,\ensuremath{\omega})$ of prototypical one-dimensional correlated models. Here we combine Bethe Ansatz results, Lanczos diagonalizations, and field theoretical approaches to obtain $A(k,\ensuremath{\omega})$ for the 1D Hubbard model as a function of the interaction strength. By introducing a single spinon approximation, an analytic expression is obtained, which shows the location of the singularities and allows, when supplemented by numerical calculations, to obtain an accurate estimate of the spectral weight distribution in the $(k,\ensuremath{\omega})$ plane. Several experimental puzzles on the observed intensities and line-shapes in quasi-1D compounds such as SrCuO2{\text{SrCuO}}_{2}SrCuO2​, find a natural explanation in this theoretical framework.
Quasi-one-dimensional (1D) materials provide a unique platform for understanding the importance and influence of extended interactions on the physics of strongly correlated systems due to their relative structural simplicity and the existence of powerful theoretical tools well adapted to one spatial dimension. Recently, this was highlighted by anomalous observations in the single-particle spectral function $A(q,\ensuremath{\omega})$ of 1D cuprate chain compounds, measured by angle-resolved photoemission spectroscopy (ARPES), which were explained by the presence of a long-range attractive interaction. Such an extended interaction should leave its fingerprints on other observables, notably the dynamical spin structure factor $S(q,\ensuremath{\omega})$, measured by neutron scattering or resonant inelastic x-ray scattering. Starting from a simple Hubbard Hamiltonian in 1D and using time-dependent density matrix renormalization group methods, we show that the presence of long-range attractive coupling, directly through an instantaneous Coulomb interaction VVV or retarded electron-phonon (el-ph) coupling, can introduce significant spectral weight redistribution in $S(q,\ensuremath{\omega})$ across a wide range of doping. This underscores the significant impact that extended interactions can have on dynamical correlations among particles, and the importance of properly incorporating this influence in modeling. Our results demonstrate that $S(q,\ensuremath{\omega})$ can provide a sensitive experimental constraint, which complements ARPES measurements, in identifying key interactions in 1D cuprates, beyond the standard Hubbard model.
Recently observed splitting in angular-resolved photoemission spectroscopy (ARPES) on Bi 2 Sr 2 − x La x CuO 6 + δ high-temperature superconductor (Janowitz C. et al. , Europhys. Lett. 60 (2002) 615) is interpreted within the phenomenological Luttinger-liquid framework, in which both the non-Fermi-liquid scaling exponent of the spectral function and the spin-charge separation are introduced. The anomalous Green function with adjustable parameters fits very well to the Fermi edge and to the low-energy part of ARPES along the Γ- M line in the Brillouin zone. In contrast to one-dimensional models with Luttinger-liquid behavior, we find that both the anomalous scaling α and the parameter δ describing the spin-charge separation are momentum dependent. The higher-energy part of the spectra is not accounted for by this simple Luttinger-liquid form of the Green function. In this energy regime, additional scattering processes are plausible to produce the experimentally observed wide incoherent background, which diminishes as the inverse of the energy.
Recent angle-resolved photoemission spectroscopy (ARPES) for a newly discovered doped one-dimensional (1D) Mott insulator ${\mathrm{Ba}}_{2\ensuremath{-}x}{\mathrm{Sr}}_{x}{\mathrm{CuO}}_{3+\ensuremath{\delta}}$ proposed the presence of attractive charge interactions between neighboring sites if a 1D Hubbard model is employed to describe the material. On the other hand, long-range repulsive charge interactions were proposed to be crucial for understanding the optical excitations of undoped 1D Mott insulators. Motivated by these contrasting proposals, we perform density-matrix renormalization group calculations of the single-particle spectral function as well as dynamical spin and charge structure factors for two kinds of extended 1D Hubbard models. The spectral function for the long-range repulsive model less agrees with the ARPES data as compared with that for the attractive one. The dynamical spin and charge structure factors also exhibit contrasting behaviors between the two models: The attractive model shows less momentum dependence of the integrated weight in the dynamical spin structure factor and more accumulation of the weight on the upper edge of particle-hole-type excitation in the dynamical charge structure factor. These features give a good criterion of an appropriate model for doped 1D Mott insulators, which can be judged by resonant-inelastic x-ray scattering experiments.
One of the central issues in the study of high-temperature superconducting cuprates which are composed of two-dimensional (2D) CuO 2 planes is whether the 2D systems with strong electron correlation behave as a Fermi liquid or a non-Fermi-liquid-like one-dimensional (1D) system with electron correlation. In this article, we start with the detailed examination of the electronic structure in cuprates and study theoretically the spin and charge dynamics in 1D and 2D cuprates. The theoretical background of spin-charge separation in the 1D model systems including the Hubbard and t - J models is presented. The first direct observation of collective modes of spin and charge excitations in a 1D cuprate, which are called spinons and holons respectively, in angle-resolved photoemission spectroscopy (ARPES) experiments is reviewed in the light of the theoretical results based on the numerically exact-diagonalization method. The charge and spin dynamics in 1D insulating cuprates is also discussed in connection with the spin-charge separation. The arguments are extended to the 2D cuprates, and the unique aspects of the electronic properties of high-temperature superconductors are discussed. Special emphasis is placed on the d-wave-like excitations in insulating 2D cuprates observed in ARPES experiments. We explain how the excitations are caused by the spin-charge separation. The charge stripes observed in the underdoped cuprates are examined in connection with spin-charge separation in real space.