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arXiv:2105.06721 · Physical review. B./Physical review. B

One-particle spectral functions of the one-dimensional Fermionic Hubbard model with one fermion per site at zero and finite magnetic fields

J. M. P. Carmelo, Tilen Čadež, Pedro D Sacramento

Published May 13, 2021• 9 citations
arXivHTMLPDF

Abstract

Although charge-spin separation has important consequences for the properties of one-dimensional (1D) Mott-Hubbard insulators, matrix elements in some of its dynamical correlation functions involve the coupling of spin and charge degrees of freedom. The corresponding interplay of the 1D Mott-Hubbard insulator's charge and spin degrees of freedom is an issue of both fundamental and technological interest, for instance, concerning their dynamics at subpicosecond timescales. On the other hand, the up- and down-spin one-particle spectral functions are the simplest dynamical correlation functions that involve excitation of both the charge and spin degrees of freedom. They are thus suitable to extract basic useful physical information on the above interplay at finite magnetic fields. Here the line shape of such functions at and in the $(k,\ensuremath{\omega})$ plane's vicinity of their cusp singularities is studied for the Mott-Hubbard insulator described by the 1D Hubbard model with one fermion per site at zero and finite magnetic fields. At zero field, they can be accessed in terms of electrons by photoemission experiments. At finite field, such functions and corresponding interplay of correlations and magnetic-field effects refer to an involved nonperturbative many-particle problem that is poorly understood. The Mott-Hubbard gap that separates the addition and removal spectral functions is calculated for all spin densities and interaction values. The qualitative differences in the one-particle properties of the Mott-Hubbard insulator and corresponding doped insulator are also investigated. The relation of our theoretical results and predictions to both condensed-matter and ultracold spin-$1/2$ atom systems is discussed.

DOI
10.1103/physrevb.103.195129

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Although charge-spin separation has important consequences for the properties of one-dimensional (1D) Mott-Hubbard insulators, matrix elements in some of its dynamical correlation functions involve the coupling of spin and charge degrees of freedom. The corresponding interplay of the 1D Mott-Hubbard insulator's charge and spin degrees of freedom is an issue of both fundamental and technological interest, for instance, concerning their dynamics at subpicosecond timescales. On the other hand, the up- and down-spin one-particle spectral functions are the simplest dynamical correlation functions that involve excitation of both the charge and spin degrees of freedom. They are thus suitable to extract basic useful physical information on the above interplay at finite magnetic fields. Here the line shape of such functions at and in the (k,\ensuremathω)(k,\ensuremath{\omega})(k,\ensuremathω) plane's vicinity of their cusp singularities is studied for the Mott-Hubbard insulator described by the 1D Hubbard model with one fermion per site at zero and finite magnetic fields. At zero field, they can be accessed in terms of electrons by photoemission experiments. At finite field, such functions and corresponding interplay of correlations and magnetic-field effects refer to an involved nonperturbative many-particle problem that is poorly understood. The Mott-Hubbard gap that separates the addition and removal spectral functions is calculated for all spin densities and interaction values. The qualitative differences in the one-particle properties of the Mott-Hubbard insulator and corresponding doped insulator are also investigated. The relation of our theoretical results and predictions to both condensed-matter and ultracold spin-1/21/21/2 atom systems is discussed.
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.
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.
We extend to initial ground states with zero spin density m = 0 the expressions provided by the pseudofermion dynamical theory (PDT) for the finite-energy one- and two-electron spectral-weight distributions of a one-dimensional (1D) correlated metal with on-site particle-particle repulsion. The spectral-function expressions derived in this paper were used in recent successful and detailed theoretical studies of the finite-energy singular features in photoemission of the organic compound tetrathiafulvalene-tetracyanoquinodimethane (TTF-TCNQ) metallic phase. Our studies take into account spectral contributions from types of microscopic processes that do not occur for finite values of the spin density. Expressions for the spectral functions in the vicinity of the singular border lines which also appear in the TTF- TCNQ spectral-weight distribution are derived. In addition, the PDT expressions are generalized for electronic densities in the vicinity of half filling. Further details on the processes involved in the applications to TTF-TCNQ are reported. Our results are useful for the further understanding of the unusual spectral properties observed in low-dimensional organic metals and also provide expressions for the one- and two-atom spectral functions of a correlated quantum system of ultracold fermionic atoms in a 1D optical lattice with on-site two-atom repulsion.
In one-dimensional (1D) non-perturbative many-electron problems such as the 1D Hubbard model the electronic charge and spin degrees of freedom separate into exotic quantum objects. However, there are two different representations for such objects and associated scattering quantities whose relation is not well understood. Here we solve the problem by finding important information about the relation between the corresponding alternative choices for one-particle scattering states. Our study reveals why one of these representations, the {\it pseudofermion} representation, is the most suitable for the description of the unusual finite-energy spectral and dynamical properties of the model. This is a problem of physical importance, since the exotic independent charge and spin finite-energy spectral features observed by angle-resolved photoelectron spectroscopy in quasi-1D metals was found recently to correspond to the charge and spin quantum objects of the pseudofermion representation.
The momentum, electronic density, spin density, and interaction dependences of the exponents that control the ( k , ω ) -plane singular features of the σ = ↑ , ↓ one-electron spectral functions of the 1D Hubbard model at finite magnetic field are studied. The usual half-filling concepts of one-electron lower Hubbard band and upper Hubbard band are defined in terms of the rotated electrons associated with the model Bethe-ansatz solution for all electronic density and spin density values and the whole finite repulsion range. Such rotated electrons are the link of the non-perturbative relation between the electrons and the pseudofermions. Our results further clarify the microscopic processes through which the pseudofermion dynamical theory accounts for the one-electron matrix elements between the ground state and excited energy eigenstates.
With the hierarchical Green’s function approach, we study a doped Mott insulator described with the Hubbard model by analytically solving the equations of motion of an one-particle Green’s function and related multiple-point correlation functions, and find that the separation of the spin and charge degrees of freedom of the electrons is an intrinsic character of the doped Mott insulator. For enough of large on-site repulsive Coulomb interaction, we show that the spectral weight of the one-particle Green’s function is proportional to the hole doping concentration that is mainly produced by the charge fluctuation of electrons, while the excitation spectrum of the electrons is composed of two parts: One is contributed by the spin fluctuation of the electrons, which is proportional to the hole doping concentration, and another one is coming from the coupling between the charge and spin fluctuations of the electrons that takes the maximum at undoping. All of these low energy/temperature physical properties originate from the strong on-site Coulomb interaction. The present results are consistent with the spectroscopy observations of the cuprate superconductors and the numerical calculations in normal state above the pseudogap regime.