Quasiparticle Peak Research Articles

Phenomenology of a Rydberg impurity in an ideal Bose-Einstein condensate

We investigate the absorption spectrum of a Rydberg impurity immersed in and interacting with an ideal Bose-Einstein condensate. Here, the impurity-bath interaction range can greatly exceed the mean interparticle distance; this discrepancy in length scales challenges the assumptions underlying the universal aspects of impurity atoms in dilute bosonic environments. Our analysis finds three distinct parameter regimes, each characterized by a unique spectral response. In the low-density regime, we find that the Rydberg impurity is dressed by the surrounding bath similarly to the known Bose polaron. Transitioning to intermediate densities, the impurity response, given by sharp quasiparticle peaks, fragments into an intricate pattern bearing the hallmarks of a diverse molecular structure. Finally, at high density, a universal Gaussian response emerges as the statistical nature of the bath dominates its quantum dynamics. We complement this analysis with a study of an ionic impurity, which behaves equivalently. Our exploration offers insights into the interplay between interaction range, density, and many-body behavior in impurity systems. Published by the American Physical Society 2024

Insulating behaviour in room temperature rhombohedral LiNiO2 cathodes is driven by dynamic correlation

Abstract Inspired by the experimental finding of a paramagnetic insulating state in rhombohedral LiNiO2, a lithium-ion battery cathode of great interest, we calculate the electronic, magnetic, and optical properties of LiNiO2 employing a range of single-particle and many-body methods. Within density-functional theory (DFT) using the generalized-gradient approximation (GGA), meta-GGA, and hybrid functionals, we obtain a ferromagnetic half-metallic ground state for rhombohedral LiNiO2, as has been seen previously. Self-consistent GW calculations including self-interaction corrections beyond DFT for various flavours show an electronic band gap albeit with a small quasiparticle peak at the Fermi energy. Moving beyond this, room temperature state-of-the-art dynamical mean-field theory (DMFT) calculations on rhombohedral LiNiO2 show for the first time a gap of combined Mott and charge-transfer character. The paramagnetic insulating state has a band gap of ~0.6 eV, in excellent agreement with experiments and is in sharp contrast to DFT calculations that require the presence of an extra structural symmetry breaking in the form of Jahn–Teller distortions to open a gap. We observe Ni to be in a +2 state in a d 8L configuration, with a charge-transfer ligand hole in O p, and identify the ligand hole state from the DMFT DOS. We further show that whereas DFT shows the presence of an unphysical metallic Drude peak in the optical absorption spectra, DMFT calculations capture the correct form of the optical absorption spectra, and have an excellent match with the calculated band gap as well. Our results clarify that at room temperature, it is the charge transfer gap with a Mott character that causes rhombohedral LiNiO2’s insulating nature; a structural distortion is not required.

Electronic Correlation and Pseudogap-Like Behavior of High-Temperature Superconductor La3Ni2O7

Abstract High-temperature superconductivity (HTSC) remains one of the most challenging and fascinating mysteries in condensed matter physics. Recently, superconductivity with transition temperature exceeding liquid-nitrogen temperature is discovered in La3Ni2O7 at high pressure, which provides a new platform to explore the unconventional HTSC. In this work, using high-resolution angle-resolved photoemission spectroscopy and ab initio calculation, we systematically investigate the electronic structures of La3Ni2O7 at ambient pressure. Our experiments are in nice agreement with ab initio calculations after considering an orbital-dependent band renormalization effect. The strong electron correlation effect pushes a flat band of d z 2 orbital component below the Fermi level (E F), which is predicted to locate right at E F under high pressure. Moreover, the d x 2–y 2 band shows pseudogap-like behavior with suppressed spectral weight and diminished quasiparticle peak near E F. Our findings provide important insights into the electronic structure of La3Ni2O7, which will shed light on understanding of the unconventional superconductivity in nickelates.

Observation of interlayer plasmon polaron in graphene/WS2 heterostructures

Harnessing electronic excitations involving coherent coupling to bosonic modes is essential for the design and control of emergent phenomena in quantum materials. In situations where charge carriers induce a lattice distortion due to the electron-phonon interaction, the conducting states get “dressed", which leads to the formation of polaronic quasiparticles. The exploration of polaronic effects on low-energy excitations is in its infancy in two-dimensional materials. Here, we present the discovery of an interlayer plasmon polaron in heterostructures composed of graphene on top of single-layer WS2. By using micro-focused angle-resolved photoemission spectroscopy during in situ doping of the top graphene layer, we observe a strong quasiparticle peak accompanied by several carrier density-dependent shake-off replicas around the single-layer WS2 conduction band minimum. Our results are explained by an effective many-body model in terms of a coupling between single-layer WS2 conduction electrons and an interlayer plasmon mode. It is important to take into account the presence of such interlayer collective modes, as they have profound consequences for the electronic and optical properties of heterostructures that are routinely explored in many device architectures involving 2D transition metal dichalcogenides.

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.

Unveiling phase diagram of the lightly doped high-Tc cuprate superconductors with disorder removed

The currently established electronic phase diagram of cuprates is based on a study of single- and double-layered compounds. These CuO2 planes, however, are directly contacted with dopant layers, thus inevitably disordered with an inhomogeneous electronic state. Here, we solve this issue by investigating a 6-layered Ba2Ca5Cu6O12(F,O)2 with inner CuO2 layers, which are clean with the extremely low disorder, by angle-resolved photoemission spectroscopy (ARPES) and quantum oscillation measurements. We find a tiny Fermi pocket with a doping level less than 1% to exhibit well-defined quasiparticle peaks which surprisingly lack the polaronic feature. This provides the first evidence that the slightest amount of carriers is enough to turn a Mott insulating state into a metallic state with long-lived quasiparticles. By tuning hole carriers, we also find an unexpected phase transition from the superconducting to metallic states at 4%. Our results are distinct from the nodal liquid state with polaronic features proposed as an anomaly of the heavily underdoped cuprates.

Nodal-antinodal dichotomy from anisotropic quantum critical continua in holographic models

We demonstrate that the absence of stable quasiparticle excitations on parts of the Fermi surface, similar to the “nodal-antinodal dichotomy” in underdoped cuprate superconductors, can be reproduced in models of strongly correlated electrons defined via a holographic dual. We show analytically that the anisotropy of the quantum critical continuum, which is a feature of these models, may lead to washing out the quasiparticle peak in one direction while leaving it intact in the perpendicular one. The effect relies on the qualitatively different scaling of the self-energy in different directions. Using the explicit example of the anisotropic Q-lattice model, we demonstrate how this effect emerges due to specific features of the near horizon geometry of the black hole in the dual description.

Enhancement of chiral edge currents in ($d$+1)-dimensional atomic Mott-band hybrid insulators

We consider the effect of a local interatomic repulsion on synthetic heterostructures where a discrete synthetic dimension is created by Raman processes on top of SU(N)SU(N)-symmetric two-dimensional lattice systems. At a filling of one fermion per site, increasing the interaction strength, the system is driven towards a Mott state which is adiabatically connected to a band insulator. The chiral currents associated with the synthetic magnetic field increase all the way to the Mott transition, where they reach the maximum value, and they remain finite in the whole insulating state. The transition towards the Mott-band insulator is associated with the opening of a gap within the low-energy quasiparticle peak, while a mean-field picture is recovered deep in the insulating state.

Stability, electronic, optical and thermoelectric properties of site-substituted [formula omitted

To unravel the structural and chemical stability, electronic, transport, and optical properties of pristine and site substituted lanthanum vanadate, LaVO3, we employed the density functional theory (DFT) and the dynamical mean field theory (DMFT). The generalized gradient approximation (GGA) and the DMFT with continuous time quantum Monte Carlo (CT-QMC) approach is used for the impurity solver. The variation of the spectral density are studied with different values of the onsite Coulomb interaction (U) and exchange interaction (J), as well as the thermodynamic parameter (β), to investigate the metal insulator transition (MIT) for these materials, which are useful for designing Mottronics, neuromorphic computing devices. The predicted values of U and β for the Mott–Hubbard MIT in La0.40Ca0.60V O3 are consistent with current experimental data. The studied sample’s a characteristic sharp quasi-particle peak is found to be at U = 5 eV and β = 6 (eV)−1. The Mott quantum critical point (QCP) is also computed for an elevated temperatures and it is found at U = 2.95 eV and β = 23.58 (eV)−1. With U = 5.0 eV, β = 10.0 (eV)−1, the clear Mott gaps for La0.40Ca0.60V O3 and La0.60Ca0.40V O3 are estimated as 0.74 eV and 1.64 eV, respectively. The electrical and thermal conductivities are calculated at room temperature using the BoltzTraP code, and they are found to be 2.11 (Ωms)−1 and 1.51 W/(mKs), respectively, for a given chemical potential μ = −0.14 eV of the system. The figure of merit (ZT) is estimated to be 1.78 at μ = −1.44 eV. Larger values of the Seebeck coefficient (S), ZT, and thermoelectric power factor (TPF) indicate that La0.40Ca0.60V O3 system is a good candidate of thermoelectric material. The calculated frequency dependent optical conductivity (Drude weight) on the dependency of U and β for the metal insulator transition supports the other calculations.

Effect of local magnetic moments on spectral properties and resistivity near interaction- and doping-induced Mott transitions

We study the effect of the formation and screening of local magnetic moments on the temperature- and interaction dependencies of spectral functions and resistivity in the vicinity of the metal-insulator transition. We use the dynamical mean-field theory for the strongly correlated Hubbard model and associate the peculiarities of the above mentioned properties with those found for the local charge $\chi_c$ and spin $\chi_s$ susceptibilities. We show that at half filling the maximum of resistivity at a certain temperature $T^*$ corresponds to the appearance of central quasiparticle peak of the spectral function and entering the metallic regime with well defined fermionic quasiparticles. At the same time, the temperature of the crossover to the regime with screening of local magnetic moments, determined by the minimum of double occupation, is smaller than the temperature scale $T^*$ and coincides at half filling with the boundary $T_{\beta=1}(U)$ corresponding to the exponent of resistivity $\beta\equiv d\ln \rho/d\ln T=1$. Away from half filling we find weak increase of the temperature of the beginning and completion of the screening (i.e. Kondo temperature) of local magnetic moments, while the unscreened local magnetic moments exist only up to few percents of doping. In the low temperature regime $T<T_{\beta=1}$ simultaneous presence of itinerant and localized degrees of freedom yields almost linear temperature dependence of scattering rate and resistivity.

First-Principles Phonon Quasiparticle Theory Applied to a Strongly Anharmonic Halide Perovskite.

Understanding and predicting lattice dynamics in strongly anharmonic crystals is one of the long-standing challenges in condensed matter physics. Here, we propose a first-principles method that gives accurate quasiparticle (QP) peaks of the phonon spectrum with strong anharmonic broadening. On top of the conventional first-order self-consistent phonon (SC1) dynamical matrix, the proposed method incorporates frequency renormalization effects by the bubble self-energy within the QP approximation. We apply the developed methodology to the strongly anharmonic α-CsPbBr_{3} that displays phonon instability within the harmonic approximation in the whole Brillouin zone. While the SC1 theory significantly underestimates the cubic-to-tetragonal phase transition temperature (T_{c}) by more than 50%, we show that our approach yields T_{c}=404-423 K, in excellent agreement with the experimental value of 403K. We also demonstrate that an accurate determination of QP peaks is paramount for quantitative prediction and elucidation of the phonon linewidth.

Spectroscopic evidence of highly correlated electrons in VSe2

We present detailed high-resolution angle-resolved photoemission experiments on $\mathrm{V}{\mathrm{Se}}_{2}$ grown under various conditions. The surface electronic structure optimally grown samples can host high-temperature spectral kink, quasiparticle peak, and the Fermi gap. Collective observation of these electronic features refers to the strong electronic correlation and is usually attributed to the characteristics of superconductors. Temperature evolution of the quasiparticle peak and the Fermi gap also follow the trend observed in high-${T}_{c}$ superconductors as progressive quenching of the quasiparticle peak at a lower temperature than the complete Fermi gap closing. As a result, the quasiparticle peak can be observed up to 100 $\ifmmode\pm\else\textpm\fi{}$5 K while the Fermi gap persists up to $\ensuremath{\sim}$150 K. These realizations can guide future studies to induce high-temperature superconductivity in transition metal dichalcogenides as well as understand the physics behind high-${T}_{c}$ superconductors.

Fermi polarons at finite temperature: Spectral function and rf spectroscopy

We present a systematic study of a mobile impurity immersed in a three-dimensional Fermi sea of fermions at finite temperature, by using the standard non-self-consistent many-body $T$-matrix theory that is equivalent to a finite-temperature variational approach with the inclusion of one-particle-hole excitation. The impurity spectral function is determined in the real-frequency domain, avoiding any potential errors due to the numerical analytic continuation in previous $T$-matrix calculations and the small spectral broadening parameter used in variational calculations. In the weak-coupling limit, we find that the quasiparticle decay rate of both attractive and repulsive polarons does not increase significantly with increasing temperature, and therefore Fermi polarons may remain well-defined far above Fermi degeneracy. In contrast, near the unitary limit with strong coupling, the decay rate of Fermi polarons rapidly increase and the quasiparticle picture breaks down close to the Fermi temperature. We analyze in detail the recent ejection and injection radio-frequency (rf) spectroscopy measurements, performed at Massachusetts Institute of Technology (MIT) and at European Laboratory for Non-Linear Spectroscopy (LENS), respectively. We show that the momentum average of the spectral function, which is necessary to account for the observed rf-spectroscopy, has a sizable contribution to the width of the quasiparticle peak in spectroscopy. As a result, the measured decay rate of Fermi polarons could be significantly larger than the calculated quasiparticle decay rate at zero momentum. By take this crucial contribution into account, we find that there is a reasonable agreement between theory and experiment for the lifetime of Fermi polarons in the strong-coupling regime, as long as they remain well-defined.

Quasiparticle coherence in the nematic state of FeSe

Electronic nematicity is a ubiquitous phenomenon in iron-based superconductors but its origin is still debated. Most models consider either spin or orbital degrees of freedom as the driving force but typically do not take electronic correlations into account. However, mass enhancements, coherent-incoherent crossovers, and the strong orbital differentiation can only be understood using correlations in a Hund's metal framework. Here, we study the influence of nematicity on the quasiparticle coherence in detwinned FeSe using angle-resolved photoemission spectroscopy (ARPES). We compare photoemission spectral weight from ${d}_{xz}$ and ${d}_{yz}$ orbitals in the coherent quasiparticle peak and in the incoherent Hubbard band and find an anisotropy between the two orbitals. We interpret our observation in terms of a more coherent ${d}_{xz}$ orbital compared to the ${d}_{yz}$ orbital inside the nematic phase. This result is in contrast to earlier predictions of an incoherent ${d}_{xz}$ orbital and highlights the importance of electronic correlations in the description of nematicity.

Dynamics of string-like states of a hole in a quantum antiferromagnet: a diagrammatic Monte Carlo simulation

The dynamics of a hole motion in a quantum antiferromagnet has been studied in the past three decades because of its relationship to models related to superconductivity in cuprates. The same problem has received significant attention because of its connection to very recent experiments of the dynamics of ultra-cold atoms in optical lattices where models of strongly correlated electrons can be simulated. In this paper we apply the diagrammatic Monte Carlo method to calculate the single-hole Green’s function in the t–J model, where the J term is linearized, in a wide range of imaginary-time with the aim to examine the polaron formation and in particular the details of the contribution of the so-called string excitations found in such recent experiments. We calculate the single-hole spectral function by analytic continuation from imaginary to real time and study the various aspects that constitute the string picture, such as, the energy–momentum dependence of the main quasiparticle peak and its residue, the internal excitations of the string which appear as multiple peaks in the spectral function as well as their momentum dependence. We find that the earlier analysis of the spectral function based on a mobile-hole connected with a string of overturn spins and the contribution of the internal string excitations as obtained from the non-crossing approximation is accurate.

Quantum Monte Carlo simulation of BEC-impurity tunneling

Polaron tunneling is a prominent example of a problem characterized by different energy scales, for which the standard quantum Monte Carlo methods face a slowdown problem. We propose a new quantum-tunneling Monte Carlo (QTMC) method which is free from this issue and can be used for a wide range of tunneling phenomena. We apply it to study an impurity interacting with a one-dimensional Bose-Einstein condensate and simultaneously trapped in an external double-well potential. Our scheme works for an arbitrary coupling between the particle and condensate and, at the same time, allows for an account of tunneling effects. We discover two distinct quasi-particle peaks associated, respectively, with the phonon-assisted tunneling and the self-trapping of the impurity, which are in a crossover regime for the system modeled. We observe and analyze changes in the weights and spectral positions of the peaks (or, equally, effective masses of the quasi-particles) when the coupling strength is increased. Possible experimental realizations using cold atoms are discussed.

Electronic Wave-Packets in Integer Quantum Hall Edge Channels: Relaxation and Dissipative Effects.

We theoretically investigate the evolution of the peak height of energy-resolved electronic wave-packets ballistically propagating along integer quantum Hall edge channels at filling factor equal to two. This is ultimately related to the elastic scattering amplitude for the fermionic excitations evaluated at different injection energies. We investigate this quantity assuming a short-range capacitive coupling between the edges. Moreover, we also phenomenologically take into account the possibility of energy dissipation towards additional degrees of freedom—both linear and quadratic—in the injection energy. Through a comparison with recent experimental data, we rule out the non-dissipative case as well as a quadratic dependence of the dissipation, indicating a linear energy loss rate as the best candidate for describing the behavior of the quasi-particle peak at short enough propagation lengths.

Ultrafast Mott transition driven by nonlinear electron-phonon interaction

Nonlinear phononics holds the promise for controlling properties of quantum materials on the ultrashort timescale. Using nonequilibrium dynamical mean-field theory, we solve a model for the description of organic solids, where correlated electrons couple nonlinearly to a quantum phonon mode. Unlike previous works, we exactly diagonalize the local phonon mode within the noncrossing approximation to include the full phononic fluctuations. By exciting the local phonon in a broad range of frequencies near resonance with an ultrashort pulse, we show it is possible to induce a Mott insulator-to-metal phase transition. Conventional semiclassical and mean-field calculations, where the electron-phonon interaction decouples, underestimate the onset of the quasiparticle peak. This fact, together with the nonthermal character of the photoinduced metal, suggests a leading role of the phononic fluctuations and of the dynamic nature of the state in the vibrationally induced quasiparticle coherence.

Electronic Structure and Transport Properties of Superlattices: La(1-X)SrxTiO3 (X =0, 0.20, 0.80, 1)

The conventional density functional theory (DFT) and dynamical mean field theory (DMFT) is used to study the structural, electronic and the Mott-Hubbard metal-insulator phase transition of the pristine and superstructures, La(1-x)SrxTiO3 (x = 0, 0.20, 0.80, 1). The electrical and thermal conductivities, Seebeck coefficient, Figure of merit are calculated using the BoltzTraP codes. The present study reveals that the direct band gap of 2.20 eV and indirect band gap ~2.0 eV at the Γ point in the Brillouin zone of SrTiO3 is upgraded to 3.423eV by using modified Beck-Johnson (mBJ) interaction potential. The metal-insulator transition (MIT) of LaTiO3 and the superlattice La(1-x)SrxTiO3 have been investigated by using conventional density functional theory (DFT) and dynamical mean field theory (DMFT). The Mott-Hubbard metal-insulator transitions for pristine LaTiO3 for a Coulombian parameter, U = 2.5 eV and the thermodynamic parameter β = 6 (eV)-1 are consistent with the experimental results. A typical set of these correlation parameters for MIT La0.20Sr0.80TiO3 and La0.80Sr0.20TiO3 systems are found to be U = 3.5 eV and β = 10(eV)-1 and U = 3.2 eV and β = 10 (eV)-1 respectively. The characteristic sharp quasi-particle peak for a sample of La0.80Sr0.20TiO3 superlattice systems is obtained correlation parameter U = 3.0 eV and β = 6(eV)-1. A thermoelectric phase transition is observed for Seebeck Coefficient at temperature 300 K at near chemical potential, μ = 1eV of SrTiO3. The corresponding figure of merit (ZT) with chemical potential (μ) appears to be unity at near μ = 1eV.

Zero-magnon sound in quantum Heisenberg ferromagnets

Using a functional renormalization-group approach, we show that at low temperatures and in a certain range of magnetic fields, the longitudinal dynamic structure factor of quantum Heisenberg ferromagnets in dimensions $D\ensuremath{\le}2$ exhibits a well-defined quasiparticle peak with linear dispersion that we identify as zero-magnon sound. In $D&gt;2$, the larger phase space available for the decay into transverse spin waves leads only to a broad hump centered at zero frequency whose width scales linearly in momentum.