Single-particle Spectral Function Research Articles

Dual Bethe-Salpeter equation for the multiorbital lattice susceptibility within dynamical mean-field theory

Dynamical mean-field theory describes the impact of strong local correlation effects in many-electron systems. While the single-particle spectral function is directly obtained within the formalism, two-particle susceptibilities can also be obtained by solving the Bethe-Salpeter equation. The solution requires handling infinite matrices in Matsubara frequency space. This is commonly treated using a finite frequency cutoff, resulting in slow linear convergence. A decomposition of the two-particle response in local and nonlocal contributions enables a reformulation of the Bethe-Salpeter equation inspired by the dual boson formalism. The reformulation has a drastically improved cubic convergence with respect to the frequency cutoff, considerably facilitating the calculation of susceptibilities in multi-orbital systems. This improved convergence arises from the fact that local contributions can be measured in the impurity solver. The dual Bethe-Salpeter equation uses the fully reducible vertex which is free from vertex divergences. We benchmark the approach on several systems including the spin susceptibility of strontium ruthenate Sr2RuO4, a strongly correlated Hund's metal with three active orbitals. Published by the American Physical Society 2024

Effect of next-nearest neighbor hopping on the single-particle excitations at finite temperature

In the half-filled one-orbital Hubbard model on a square lattice, we study the effect of next-nearest neighbor hopping on the single-particle spectral function at finite temperature using an exact-diagonalization + Monte-Carlo based approach to the simulation process. We find that the pseudogap-like dip, existing in the density of states in between the Néel temperature T_NTN and a relatively higher temperature scale T^*T*, is accompanied with a significant asymmetry in the hole- and particle-excitation energy along the high-symmetry directions as well as along the normal-state Fermi surface. On moving from (\pi/2, \pi/2π/2,π/2) toward (\pi, 0)(π,0) along the normal state Fermi surface, the hole-excitation energy increases, a behavior remarkably similar to what is observed in the dd-wave state and pseudogap phase of high-T_cTc cuprates, whereas the particle-excitation energy decreases. The quasiparticle peak height is the largest near (\pi/2, \pi/2π/2,π/2) whereas it is the smallest near (\pi, 0)(π,0). These spectral features survive beyond T_NTN. The temperature window T_N ≲ T ≲ T^*TN≲T≲T* shrinks with an increase in the next-nearest neighbor hopping, which indicates that the next-nearest neighbor hopping may not be supportive to the pseudogap-like features.

Dynamical t/U Expansion of the Doped Hubbard Model

We construct a new U(1) slave-spin representation for the single-band Hubbard model in the large-U limit. The mean-field theory in this representation is more amenable to describe both the spin-charge-separation physics of the Mott insulator at half-filling and the strange metal behavior at finite doping. By employing a dynamical Green’s function theory for slave spins, we calculate the single-particle spectral function of electrons. The result is comparable to that in dynamical mean field theories. We then formulate a dynamical t/U expansion for the doped Hubbard model that reproduces the mean-field results at the lowest order of expansion. To the next order of expansion, it naturally yields an effective low-energy theory of a t–J model for spinons self-consistently coupled to an XXZ model for the slave spins. We show that the superexchange J is renormalized by doping, in agreement with the Gutzwiller approximation. Surprisingly, we find a new ferromagnetic channel of exchange interactions which survives in the infinite U limit, as a manifestation of the Nagaoka ferromagnetism.

Resonant inelastic X-ray scattering applications in quantum materials

The essence of quantum materials lies in the intricate coupling among charge, spin, orbital and lattice degrees of freedom. Although X-ray photoemission spectroscopy and inelastic neutron scattering have advantages in detecting fermionic single-particle spectral function and bosonic spin excitations in quantum materials, respectively, probing other bosonic collective excitations especially their coupling is not possible until the establishment of the advanced resonant inelastic X-ray scattering (RIXS). In the past decades, RIXS has flourished with continuously improved energy resolution which made a paradigm shift from measuring crystal-field splitting and the charge-transfer excitation, to probing collective excitations and the order parameters of all degrees of freedom. This review paper summarises the latest research progress of quantum materials studied by the soft X-ray RIXS. For instance, three-dimensional collective charge excitations, plasmons, were discovered experimentally by RIXS in both electron and hole doped cuprate superconductors. The collective orbital excitations and excitons were found in copper and nickel based quantum materials. For the newly discovered nickelate superconductors, RIXS has made substantial contributions to characterising their electronic and magnetic excitations and the related ordering phenomena critical for an in-depth understanding of the underlying superconducting mechanicsm. The RIXS is a unique tool in probing the higher-order spin excitations in quantum materials due to the strong spin-orbit coupling and the core-valence exchange interaction. The RIXS is also found to be superior in probing the Stoner magnetic excitations in magnetic metals and topological magnetic materials. Finally, the development of RIXS technology in Chinese large-scale research facilities is briefly prospected.

Angle-resolved photoemission spectroscopy with an in situ tunable magnetic field.

Angle-resolved photoemission spectroscopy (ARPES) is a powerful tool for probing the momentum-resolved single-particle spectral function of materials. Historically, in situ magnetic fields have been carefully avoided as they are detrimental to the control of photoelectron trajectory during the photoelectron detection process. However, magnetic field is an important experimental knob for both probing and tuning symmetry-breaking phases and electronic topology in quantum materials. In this paper, we introduce an easily implementable method for realizing an in situ tunable magnetic field at the sample position in an ARPES experiment and analyze magnetic-field-induced artifacts in the ARPES data. Specifically, we identified and quantified three distinct extrinsic effects of a magnetic field: constant energy contour rotation, emission angle contraction, and momentum broadening. We examined these effects in three prototypical quantum materials, i.e., a topological insulator (Bi2Se3), an iron-based superconductor (LiFeAs), and a cuprate superconductor (Pb-Bi2Sr2CuO6+x), and demonstrate the feasibility of ARPES measurements in the presence of a controllable magnetic field. Our studies lay the foundation for the future development of the technique and interpretation of ARPES measurements of field-tunable quantum phases.

Spectral function distributions in the correlated Anderson model

We report numerical calculations of the probability distribution of a single-particle spectral function of a non-interacting one-dimensional tight-binding chain with power-law correlated disorder. For the numerical computations of the spectral function, we employ a highly efficient and very stable algorithm—Kernel Polynomial Method— which has O(N) numerical complexity. We find a universal and highly asymmetric distribution of the spectral function in the vicinity of the metal–insulator transition at the band center. Moreover, the distributions show a Gaussian nature deeply in the localized regime and a log-normal behavior in the delocalized regime.

MagnetoARPES: Angle Resolved Photoemission Spectroscopy with magnetic field control

Angle-Resolved Photoemission Spectroscopy (ARPES) is a premier technique for understanding the electronic excitations in conductive, crystalline matter, in which the induced photocurrent is collected and dispersed in energy and angle of emission to reveal the energy- and momentum-dependent single particle spectral function A(k,ω). So far, ARPES in a magnetic field has been precluded due to the need to preserve the electron paths between the sample and detector. In this paper we report progress towards “magnetoARPES”, a variant of ARPES that can be conducted in a magnetic field. It is achieved by applying a microscopic probe beam (≲10 μm) to a thinned sample mounted upon a special sample holder that generates magnetic field confined to a thin layer near the sample surface. In this geometry we could produce ARPES in magnetic fields up to around ±100 mT. The magnetic fields can be varied from purely in-plane to nearly purely out-of-plane, by scanning the probe beam across different parts of the device. We present experimental and simulated data for graphene to explore the aberrations induced by the magnetic field. These results demonstrate the viability of the magnetoARPES technique for exploring symmetry breaking effects in weak magnetic fields.

An Alternative to the Born Rule: Spectral Quantization

We show that there is a hidden freedom in quantum many-body theory associated with overcompleteness of the time evolution through the single-particle subspace of a many-body system. To fix the freedom, an additional constraint is necessary. We argue that the appropriate constraint on the time evolution through the subspace is to quantize the propagation of entangled pairs of particles, represented by the single-particle spectral function, instead of individual particles. This solution method creates a surface that indicates the multiplicity of every solution to the inverse problem defined by matching the freedom to the constraint. Upon measurement, the system collapses nonlocally onto a single quantized solution. In addition to a combinatoric multiplicity, each solution acquires a multiplicity due to its stability when subject to a small variation in the microscopic degrees of freedom. Numerical calculations for a two-level system show that our theory improves upon standard theory in the description of non-quasiparticle spectral features. Our reinterpretation of quantum many-body theory is not based on the Born rule and offers a more faithful representation of experiments than current theory by modeling individual, quantized events with an explicit collapse model.

Thermal evolution of the single-particle spectral function in the half-filled Hubbard model and pseudogap

In the half-filled one-orbital Hubbard model on a square lattice, we find pseudogap-like features in the form of two-peak structures associated with the momentum-resolved spectral function. These features exist within the temperature window ${T}_{N}\ensuremath{\lesssim}T\ensuremath{\lesssim}{T}^{*}$, where ${T}_{N}$ is the N\'eel temperature and ${T}^{*}$ is the temperature below which there exists a well-formed dip in the density of state. Inside the window ${T}_{N}\ensuremath{\lesssim}T\ensuremath{\lesssim}{T}^{*}$, the peak-to-peak separation in the two-peak structure of the momentum-resolved spectral function grows on moving away from the point ($\ensuremath{\pi}/2,\ensuremath{\pi}/2$) along the normal state Fermi surface toward $(\ensuremath{\pi},0)$, a behavior with remarkable similarities to what is observed in the $d$-wave state and pseudogap phase of high-${T}_{c}$ cuprates. We unveil these features by using a parallelized cluster-based Monte Carlo method for simulating the magnetic order parameter fields on a superlattice. The method enables us to access the momentum-resolved single-particle spectral function corresponding to a lattice size of $\ensuremath{\approx}240 \ifmmode\times\else\texttimes\fi{}$ 240 with an almost negligible finite-size effect.

Instanton gas approach to the Hubbard model

In this paper, we consider a path integral formulation of the Hubbard model based on a Hubbard-Stratonovich transformation that couples the auxiliary field to the local electronic density. This decoupling is known to have a saddle-point structure that shows a remarkable regularity: The field configuration at each saddle point can be understood in terms of a set of elementary field configurations localized in space and imaginary time which we coin instantons. The interaction between instantons is short ranged. Here, we formulate a classical partition function for the instanton gas that has predictive power. For a given set of physical parameters, we can predict the distribution of instantons and show that the instanton number is sharply defined in the thermodynamic limit, thereby defining a unique dominant saddle point. Decoupling in the charge channel conserves SU(2) spin symmetry for each field configurations. Hence, the instanton approach provides an SU(2) spin-symmetric approximation to the Hubbard model. It fails, however, to capture the magnetic transition inherent to the Hubbard model on the honeycomb lattice despite being able to describe local moment formation. In fact, the instanton itself corresponds to local moment formation and concomitant short-ranged antiferromagnetic correlations. This aspect is also seen in the single particle spectral function that shows clear signs of the upper and lower Hubbard bands. Our instanton approach bears remarkable similarities to local dynamical approaches, such as dynamical mean-field theory, in the sense that it has the unique property of allowing for local moment formation without breaking the SU(2) spin symmetry. In contrast to local approaches, it captures short-ranged magnetic fluctuations. Furthermore, it also offers possibilities for systematic improvements by taking into account fluctuations around the dominant saddle point. Finally, we show that the saddle point structure depends upon the choice of lattice geometry. For the square lattice at half filling, the saddle-point structure reflects the itinerant to localized nature of the magnetism as a function of the coupling strength. The implications of our results for Lefschetz thimble approaches to alleviate the sign problem are also discussed.

Quasiparticle excitations in a one-dimensional interacting topological insulator: Application for dopant-based quantum simulation

We study the effects of electron-electron interactions on the charge excitation spectrum of the spinful Su-Schrieffer-Heeger (SSH) model, a prototype of a 1D bulk obstructed topological insulator. In view of recent progress in the fabrication of dopant-based quantum simulators we focus on experimentally detectable signatures of interacting topology in finite lattices. To this end we use Lanczos-based exact diagonalization to calculate the single-particle spectral function in real space which generalizes the local density of states to interacting systems. Its spatial and spectral resolution allows for the direct investigation and identification of edge states. By studying the non-interacting limit, we demonstrate that the topological in-gap states on the boundary are robust against both finite-size effects as well as random bond and onsite disorder which suggests the feasibility of simulating the SSH model in engineered dopant arrays in silicon. While edge excitations become zero-energy spin-like for any finite interaction strength, our analysis of the spectral function shows that the single-particle charge excitations are gapped out on the boundary. Despite the loss of topological protection we find that these edge excitations are quasiparticle-like as long as they remain within the bulk gap. Above a critical interaction strength of $U_c\approx 5 t$ these quasiparticles on the boundary loose their coherence which is explained by the merging of edge and bulk states. This is in contrast to the many-body edge excitations which survive the limit of strong coupling, as established in the literature. Our findings show that for moderate repulsive interactions the non-trivial phase of the interacting SSH model can be detected through remnant signatures of topological single-particle states using single-particle local measurement techniques such as scanning tunneling spectroscopy.

Electronic states dressed by an out-of-plane supermodulation in the quasi-two-dimensional kagome superconductor CsV3Sb5

${\mathrm{CsV}}_{3}{\mathrm{Sb}}_{5}$ has attracted much recent attention as the first quasi-two-dimensional (2D) kagome superconductor. While the kagome layers are 2D in nature, increasing evidence has pointed to the importance of out-of-plane correlation in this material. However, it remains unclear whether such correlation can change the fundamental electronic structure of the quasi-2D system. Here, we reveal this missing piece of information, using angle-resolved photoemission spectroscopy, complemented by scanning tunneling microscope measurements. The three-dimensional electronic structures in the high-temperature state are revealed, which agree well with density-functional theory calculations. Electron energy bands are observed in the low-temperature state that exhibit additional periodicities along the out-of-plane momentum. These results reveal a direct response to the out-of-plane electronic supermodulation in the single-particle spectral function of ${\mathrm{CsV}}_{3}{\mathrm{Sb}}_{5}$, thus establishing an electronic platform to examine emergent phenomena beyond 2D limit in kagome superconductors.

Quantum Floquet engineering with an exactly solvable tight-binding chain in a cavity

Recent experimental advances enable the manipulation of quantum matter by exploiting the quantum nature of light. However, paradigmatic exactly solvable models, such as the Dicke, Rabi or Jaynes-Cummings models for quantum-optical systems, are scarce in the corresponding solid-state, quantum materials context. Focusing on the long-wavelength limit for the light, here, we provide such an exactly solvable model given by a tight-binding chain coupled to a single cavity mode via a quantized version of the Peierls substitution. We show that perturbative expansions in the light-matter coupling have to be taken with care and can easily lead to a false superradiant phase. Furthermore, we provide an analytical expression for the groundstate in the thermodynamic limit, in which the cavity photons are squeezed by the light-matter coupling. In addition, we derive analytical expressions for the electronic single-particle spectral function and optical conductivity. We unveil quantum Floquet engineering signatures in these dynamical response functions, such as analogs to dynamical localization and replica side bands, complementing paradigmatic classical Floquet engineering results. Strikingly, the Drude weight in the optical conductivity of the electrons is partially suppressed by the presence of a single cavity mode through an induced electron-electron interaction.

Radio-frequency driving of an attractive Fermi gas in a one-dimensional optical lattice

We investigate the response to radio-frequency driving of an ultracold gas of attractively interacting fermions in a one-dimensional optical lattice. We study the system dynamics by monitoring the driving-induced population transfer to a third state, and the evolution of the momentum density and pair distributions. Depending on the frequency of the radio-frequency field, two different dynamical regimes emerge when considering the evolution of the third level population. One regime exhibits (off)resonant many-body oscillations reminiscent of Rabi oscillations in a discrete two-level system, while the other displays a strong linear rise. Within this second regime, we connect, via linear response theory, the extracted transfer rate to the system single-particle spectral function, and infer the nature of the excitations from Bethe ansatz calculations. In addition, we show that this radio-frequency technique can be employed to gain insights into this many-body system coupling mechanism away from equilibrium. This is done by monitoring the momentum density redistributions and the evolution of the pair correlations during the drive. Capturing such non-equilibrium physics goes beyond a linear response treatment, and is achieved here by conducting time-dependent matrix product state simulations.

Broken Luttinger theorem in the two-dimensional Fermi-Hubbard model

One of the fundamental questions about high-temperature cuprate superconductors is the size of the Fermi surface underlying the superconducting state. By analyzing the single-particle spectral function for the Fermi-Hubbard model as a function of repulsion $U$ and chemical potential $\ensuremath{\mu}$, we find that the Fermi surface in the normal state undergoes a transition from a large Fermi surface matching the Luttinger volume as expected in a Fermi liquid, to a Fermi surface that encloses fewer electrons that we dub the ``Luttinger breaking'' phase, as the Mott insulator is approached. This transition into a non-Fermi-liquid phase that violates the Luttinger count occurs at a critical density in the absence of any other broken symmetry. We obtain the Fermi-surface contour from the spectral weight ${A}_{\mathbf{k}}(\ensuremath{\omega}=0)$ and from an analysis of the singularities of the Green's function $\mathrm{Re}\phantom{\rule{0.16em}{0ex}}{G}_{\mathbf{k}}(E=0)$, calculated using determinantal quantum Monte Carlo and analytic continuation methods. We discuss our numerical results in connection with experiments on Hall measurements, scanning tunneling spectroscopy, and angle-resolved photoemission spectroscopy.

Unitary p -wave Fermi gas in one dimension

We elucidate universal many-body properties of a one-dimensional, two-component ultracold Fermi gas near the $p$-wave Feshbach resonance. The low-energy scattering in this system can be characterized by two parameters, that is, $p$-wave scattering length and effective range. At the unitarity limit where the $p$-wave scattering length diverges and the effective range is reduced to zero without conflicting with the causality bound, the system obeys universal thermodynamics as observed in a unitary Fermi gas with contact $s$-wave interaction in three dimensions. It is in contrast to a Fermi gas with the $p$-wave resonance in three dimensions in which the effective range is inevitably finite. We present the universal equation of state in this unitary $p$-wave Fermi gas within the many-body $T$-matrix approach as well as the virial expansion method. Moreover, we examine the single-particle spectral function in the high-density regime where the virial expansion is no longer valid. On the basis of the Hartree-like self-energy shift at the divergent scattering length, we conjecture that the equivalence of the Bertsch parameter across spatial dimensions holds even for a one-dimensional unitary $p$-wave Fermi gas.

Dynamical mean-field theory of the Anderson-Hubbard model with local and nonlocal disorder in tensor formulation

To explore correlated electrons in the presence of local and non-local disorder, the Blackman-Esterling-Berk method for averaging over off-diagonal disorder is implemented into dynamical mean-field theory using tensor notation. The impurity model combining disorder and correlations is solved using the recently developed fork tensor-product state solver, which allows one to calculate the single particle spectral functions on the real-frequency axis. In the absence of off-diagonal hopping, we establish exact bounds of the spectral function of the non-interacting Bethe lattice with coordination number $Z$. In the presence of interaction, the Mott insulating paramagnetic phase of the one-band Hubbard model is computed at zero temperature in alloys with site- and off-diagonal disorder. When the Hubbard $U$ parameter is increased, transitions from an alloy band-insulator through a correlated metal into a Mott insulating phase are found to take place.

Ultrafast laser-driven many-body dynamics and Kondo coherence collapse

Ultrafast laser pulse has provided a systematic way to inspect the dynamics of electrons in condensed matter systems. In this paper, by means of time-dependent density matrix renormalization group, we study an ultrafast laser driven Kondo lattice model, in which conduction electrons are strongly coupled with magnetically local moments. The single-particle spectral function due to strong correlation effects and photon emission in the non-equilibrium states under laser driving are calculated. We find laser field excited collective doublon-hole pairs and an associated transient melting of Kondo coherence phase, signifying the collapse of Kondo energy gap. Moreover, we show that the photon emission, induced by a strong laser field, exhibits a different intensity characteristics than in the equilibrium Kondo insulator, which could be explained by the Kondo collapse and related suppression of both intra-band and inter-band contribution in Kondo melting liquid. These theoretical insight is accessible with time- and angle-resolved photoemission spectroscopy and high-harmonic generation spectroscopy, and will stimulate the investigation of nonequilibrium dynamics and nonlinear phenomenon in heavy fermion systems.

Momentum Space Quantum Monte Carlo on Twisted Bilayer GrapheneSupported by the RGC of Hong Kong SAR of China (Grant Nos. 17303019, 17301420, and AoE/P-701/20), the National Key Research and Development Program of China (Grant No. 2016YFA0300502), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB33000000 and XDB28000000), the National Natural Science Foundation of China (Grant

We report an implementation of the momentum space quantum Monte Carlo (QMC) method on the interaction model for the twisted bilayer graphene (TBG). The long-range Coulomb repulsion is treated exactly with the flat bands, spin and valley degrees of freedom of electrons taking into account. We prove the absence of the minus sign problem for QMC simulation when either the two valleys or the two spin degrees of freedom are considered. By taking the realistic parameters of the twist angle and interlayer tunnelings into the simulation, we benchmark the QMC data with the exact band gap obtained at the chiral limit, to reveal the insulating ground states at the charge neutrality point (CNP). Then, with the exact Green’s functions from QMC, we perform stochastic analytic continuation to obtain the first set of single-particle spectral function for the TBG model at CNP. Our momentum space QMC scheme therefore offers the controlled computation pathway for systematic investigation of the electronic states in realistic TBG model at various electron fillings.

Quantitative analysis of interaction effects in generalized Aubry-André-Harper models

We present a quantitative analysis of two-particle interaction effects in generalized, one-dimensional Aubry-Andr\'e-Harper models with the Fermi energy placed in one of the band gaps. We investigate systems with periodic as well as open boundary conditions; for the latter focusing on the number of edge states and the boundary charge. Both these observables are important for the classification of noninteracting topological systems. In our first class of models the unit cell structure stems from periodically modulated single-particle parameters. In the second it results from the spatial modulation of the two-particle interaction. For both types of models, we find that the single-particle band gaps are renormalized by the interaction in accordance with expectations employing general field theoretical arguments. While interaction induced effective edge states can be found in the local single-particle spectral function close to a boundary, the characteristics of the boundary charge are not modified by the interaction. This indicates that our results for the Rice-Mele and Su-Schriefer-Heeger model [Phys. Rev. B 102, 085122 (2020)] are generic and can be found in lattice models with more complex unit cells as well.