arXiv subjects

Thomas P. Devereaux

Publications and source records attributed to Thomas P. Devereaux.

At least 109 records · Page 6Linked to original sources

arXiv2019

Ground state phase diagram of the doped Hubbard model on the 4-leg cylinder

We study the ground state properties of the Hubbard model on a 4-leg cylinder with doped hole concentration per site $δ\leq 12.5\%$ using density-matrix renormalization group. By keeping a large number of states for long system sizes, we find that the nature of the ground state is remarkably sensitive to the presence of next-nearest-neighbor hopping $t'$. Without $t'$ the ground state of the system corresponds with the insulating filled stripe phase with long-range charge-density-wave (CDW) order and short-range incommensurate spin correlations appears. However, for a small negative $t'$ a phase characterized by coexisting algebraic d-wave superconducting (SC)- and algebraic CDW correlations. In addition, it shows short range spin- and fermion correlations consistent with a canonical Luther-Emery (LE) liquid, except that the charge- and spin periodicities are consistent with half-filled stripes instead of the $4 k_F$ and $2 k_F$ wavevectors generic for one dimensional chains. For a small positive $t'$ yet another phase takes over showing similar SC and CDW correlations. However, the fermions are now characterized by a (near) infinite correlation length while the gapped spin system is characterized by simple staggered antiferromagnetic correlations. We will show that this is consistent with a LE formed from a weakly coupled (BCS like) d-wave superconductor on the ladder where the interactions have only the effect to stabilize a cuprate style magnetic resonance.

cond-mat.str-el↗

arXiv2019

Biexciton Condensation in Electron-hole Doped Hubbard Bilayers -- A Sign-Problem-Free Quantum Monte Carlo Study

The bilayer Hubbard model with electron-hole doping is an ideal platform to study excitonic orders due to suppressed recombination via spatial separation of electrons and holes. However, suffering from the sign problem, previous quantum Monte Carlo studies could not arrive at an unequivocal conclusion regarding the presence of phases with clear signatures of excitonic condensation in bilayer Hubbard models. Here, we develop a determinant quantum Monte Carlo (DQMC) algorithm for the bilayer Hubbard model that is sign-problem-free for equal and opposite doping in the two layers, and study excitonic order and charge and spin density modulations as a function of chemical potential difference between the two layers, on-site Coulomb repulsion, and inter-layer interaction. In the intermediate coupling regime and in proximity to the SU(4)-symmetric point, we find a biexcitonic condensate phase at finite electron-hole doping, as well as a competing $(π,π)$ charge density wave (CDW) state. We extract the Berezinskii-Kosterlitz-Thouless (BKT) transition temperature from superfluid density and a finite size scaling analysis of the correlation functions, and explain our results in terms of an effective biexcitonic hardcore boson model.

cond-mat.str-el↗

arXiv2019

Numerical Investigation of Spin Excitations in a Doped Spin Chain

We study the doping evolution of spin excitations in a 1D Hubbard model and its downfolded spin Hamiltonians, by using exact diagonalization combined with cluster perturbation theory. In all models, we observe hardening (softening) of spin excitations upon electron (hole) doping, which are reminiscent of recent experiments on 2D cuprate materials. We also find that the 3-site and even higher-order terms are crucial for the low-energy effective spin models to reproduce the magnetic spectra of doped Hubbard systems at a quantitative level. To interpret the numerical results, we further employ a strong coupling slave-boson mean-field theory. The mean-field theory provides an intuitive understanding of the overall compact support of dynamic spin structure factors, including the shift of zero-energy modes and change of spin excitation bandwidth with doping. Our results can serve as predictive benchmarks for future inelastic x-ray or neutron scattering experiments on doped 1D antiferromagnetic Mott insulators.

cond-mat.str-el↗

arXiv2019

Frustrated spin order and stripe fluctuations in FeSe

The charge and spin dynamics of the structurally simplest iron-based superconductor, FeSe, may hold the key to understanding the physics of high temperature superconductors in general. Unlike the iron pnictides, FeSe lacks long range magnetic order in spite of a similar structural transition around 90\,K. Here, we report results of Raman scattering experiments as a function of temperature and polarization and simulations based on exact diagonalization of a frustrated spin model. Both experiment and theory find a persistent low energy peak close to 500cm$^{-1}$ in $B_{1g}$ symmetry, which softens slightly around 100\,K, that we assign to spin excitations. By comparing with results from neutron scattering, this study provides evidence for nearly frustrated stripe order in FeSe.

cond-mat.str-el↗

arXiv2019

Frustrated Magnetism from Local Moments in FeSe

We investigate properties of a spin-1 Heisenberg model with extended and biquadratic interactions, which captures crucial aspects of the low energy physics in FeSe. While we show that the model exhibits a rich phase diagram with four different magnetic ordering tendencies, we identify a parameter regime with strong competition between Nèel, staggered dimer, and stripe-like magnetic fluctuations, accounting for the physical properties of FeSe. Through the comparison of numerically evaluated spin and Raman response with experiments, we find evidence for enhanced magnetic frustration between Nèel and co-linear stripe ordering tendencies, which increases with increasing temperature. The explanation of these spectral behaviors with this frustrated spin model supports the idea of local spin interactions in FeSe.

cond-mat.str-el↗

arXiv2019

Theory for Time-Resolved Resonant Inelastic X-ray Scattering

Time-resolved measurements of materials provide a wealth of information on quasiparticle dynamics, and have been the focus of optical studies for decades. In this paper, we develop a theory for explicitly evaluating time-resolved resonant inelastic X-ray scattering (tr-RIXS). We apply the theory to a non-interacting electronic system and reveal the particle-hole spectrum and its evolution during the pump pulse. With a high-frequency pump, the frequency and amplitude dependence analysis of the spectra agrees well with the steady-state assumptions and Floquet excitations. When the pump frequency is low, the spectrum extracts real-time dynamics of the particle-hole continuum in momentum space. These results verify the correctness of our theory and demonstrate the breadth of physical problems that tr-RIXS could shed light on.

cond-mat.str-el↗

arXiv2019

Angle-resolved photoemission spectroscopy of a Fermi-Hubbard system

Angle-resolved photoemission spectroscopy (ARPES) measures the single-particle excitations of a many-body quantum system with both energy and momentum resolution, providing detailed information about strongly interacting materials. ARPES is a direct probe of fermion pairing, and hence a natural technique to study the development of superconductivity in a variety of experimental systems ranging from high temperature superconductors to unitary Fermi gases. In these systems a remnant gap-like feature persists in the normal state, which is referred to as a pseudogap. A quantitative understanding of pseudogap regimes may elucidate details about the pairing mechanisms that lead to superconductivity, but developing this is difficult in real materials partly because the microscopic Hamiltonian is not known. Here we report on the development of ARPES to study strongly interacting fermions in an optical lattice using a quantum gas microscope. We benchmark the technique by measuring the occupied single-particle spectral function of an attractive Fermi-Hubbard system across the BCS-BEC crossover and comparing to quantum Monte Carlo calculations. We find evidence for a pseudogap in our system that opens well above the expected critical temperature for superfluidity. This technique may also be applied to the doped repulsive Hubbard model which is expected to exhibit a pseudogap at temperatures close to those achieved in recent experiments.

cond-mat.quant-gas↗

arXiv2019

Field-induced quantum spin liquid in the Kitaev-Heisenberg model and its relation to $α$-RuCl$_3$

Recently considerable excitement has arisen due to the experimental observation of a field-induced spin liquid phase in the compound $α$-RuCl$_3$. However, the nature of this putative spin liquid phase and the relevant microscopic model Hamiltonian remain still unclear. In this work, we address these questions by performing large-scale numerical simulations of a generalized Kitaev-Heisenberg model proposed to describe the physics of $α$-RuCl$_3$. While there is no evidence for an intermediate phase for in-plane magnetic fields, our results strongly suggest that a stable intermediate spin liquid phase, sandwiched between a magnetically ordered phase at low fields and a high-field polarized phase, can be induced by out-of-plane magnetic fields. Moreover, we show that this field-induced spin liquid phase can be smoothly connected to a spin liquid possessing a spinon Fermi surface as proposed recently for the Kitaev model. The relevance of our results to $α$-RuCl$_3$ is also discussed.

cond-mat.str-el↗

arXiv2019

Strange metallicity in the doped Hubbard model

Strange or bad metallic transport, defined by its incompatibility with conventional quasiparticle pictures, is a theme common to strongly correlated materials and ubiquitous in many high temperature superconductors. The Hubbard model represents a minimal starting point for modeling strongly correlated systems. Here we demonstrate strange metallic transport in the doped two-dimensional Hubbard model using determinantal quantum Monte Carlo calculations. Over a wide range of doping, we observe resistivities exceeding the Mott-Ioffe-Regel limit with linear temperature dependence. The temperatures of our calculations extend to as low as 1/40 the non-interacting bandwidth, placing our findings in the degenerate regime relevant to experimental observations of strange metallicity. Our results provide a foundation for connecting theories of strange metals to models of strongly correlated materials.

cond-mat.str-el↗

arXiv2018

Theory of Time-Resolved Raman Scattering in Correlated Systems: Ultrafast Engineering of Spin Dynamics and Detection of Thermalization

Ultrafast characterization and control of many-body interactions and elementary excitations are critical to understanding and manipulating emergent phenomena in strongly correlated systems. In particular, spin interaction plays an important role in unconventional superconductivity, but efficient tools for probing spin dynamics especially out of equilibrium, are still lacking. To address this question, we develop a theory for nonresonant time-resolved Raman scattering, which can be a generic and powerful tool for nonequilibrium studies. We also use exact diagonalization to simulate the pump-probe dynamics of correlated electrons in the square-lattice single-band Hubbard model. Different ultrafast processes are shown to exist in the time-resolved Raman spectra and dominate under different pump conditions. For high-frequency and off-resonance pumps, we show that the Floquet theory works well in capturing the softening of bimagnon excitation. By comparing the Stokes/anti-Stokes spectra, we also show that effective heating dominates at small pump fluences, while a coherent many-body effect starts to take over at larger pump amplitudes and frequencies on resonance to the Mott gap. Time-resolved Raman scattering thereby provides the platform to explore different ultrafast processes and design material properties out of equilibrium.

cond-mat.str-el↗

arXiv2018

Spectroscopic Signature of Oxidized Oxygen States in Peroxides

Recent debates on the oxygen redox behaviors in battery electrodes have triggered a pressing demand for the reliable detection and understanding of non-divalent oxygen states beyond conventional absorption spectroscopy. Here, enabled by high-efficiency mapping of resonant inelastic X-ray scattering (mRIXS) coupled with first-principles calculations, we report distinct mRIXS features of the oxygen states in Li2O, Li2CO3, and especially, Li2O2, which are successfully reproduced and interpreted theoretically. mRIXS signals are dominated by valence-band decays in Li2O and Li2CO3. However, the oxidized oxygen in Li2O2 leads to partially unoccupied O-2p states that yield a specific intra-band excitonic feature in mRIXS. Such a feature displays a specific emission energy in mRIXS, which disentangles the oxidized oxygen states from the dominating transition-metal/oxygen hybridization features in absorption spectroscopy, thus providing critical hints for both detecting and understanding the oxygen redox reactions in transition-metal oxide based battery materials.

physics.chem-ph↗

arXiv2018

Rapid change of superconductivity and electron-phonon coupling through 19% doping in Bi2212

Electron-boson coupling plays a key role in superconductivity for many systems. However, in copper-based high-temperature ($T_c$) superconductors, its relation to superconductivity remains controversial despite strong spectroscopic fingerprints. Here we use angle-resolved photoemission spectroscopy to find a striking correlation between the superconducting gap and the bosonic coupling strength near the Brillouin zone boundary in Bi$_2$Sr$_2$CaCu$_2$O$_{8+δ}$. The bosonic coupling strength rapidly increases from the overdoped Fermi-liquid regime to the optimally doped strange metal, concomitant with the quadrupled superconducting gap and the doubled gap-to-Tc ratio across the pseudogap boundary. This synchronized lattice and electronic response suggests that the effects of electronic interaction and the electron-phonon coupling become intimately entangled upon entering the strange metal regime, which may in turn drive a stronger superconductivity.

cond-mat.str-el↗

arXiv2018

Theoretical Understanding of Photon Spectroscopies in Correlated Materials In and Out of Equilibrium

Photon-based spectroscopies have had a significant impact on both fundamental science and applications by providing an efficient approach to investigate the microscopic physics of materials. Together with the development of synchrotron X-ray techniques, theoretical understanding of the spectroscopies themselves and the underlying physics that they reveal has progressed through advances in numerical methods and scientific computing. In this review, we provide an overview of theories for angle-resolved photoemission spectroscopy and resonant inelastic X-ray scattering applied to quantum materials. First, we discuss methods for studying equilibrium spectroscopies, including first-principles approaches, numerical many-body methods and a few analytical advances. Second, we assess the recent development of ultrafast techniques for out-of-equilibrium spectroscopies, from characterizing equilibrium properties to generating transient or metastable states, mainly from a theoretical point of view. Finally, we identify the main challenges and provide an outlook for the future direction of the field.

cond-mat.str-el↗

arXiv2018

Magnon Splitting Induced by Charge Transfer in the Three-Orbital Hubbard Model

Understanding spin excitations and their connection to unconventional superconductivity have remained a central issue since the discovery of the cuprates. Direct measurement of the dynamical spin structure factor in the parent compounds can provide key information on important interactions relevant in the doped regime, and variations in the magnon dispersion have been linked closely to differences in crystal structure between families of cuprate compounds. Here, we elucidate the relationship between spin excitations and various controlling factors thought to be significant in high-$T_c$ materials by systematically evaluating the dynamical spin structure factor for the three-orbital Hubbard model, revealing differences in the spin dispersion along the Brillouin zone axis and the diagonal. Generally, we find that the absolute energy scale and momentum dependence of the excitations primarily are sensitive to the effective charge-transfer energy, while changes in the on-site Coulomb interactions have little effect on the details of the dispersion. In particular, our result highlights the splitting between spin excitations along the axial and diagonal directions in the Brillouin zone. This splitting decreases with increasing charge-transfer energy and correlates with changes in the apical oxygen position, and general structural variations, for different cuprate families.

cond-mat.str-el↗

arXiv2018

Superconductivity in the Hubbard model and its interplay with charge stripes and next-nearest hopping t'

We report a large-scale density-matrix renormalization group study of the lightly doped Hubbard model on 4-leg cylinders at hole doping concentration $δ=12.5\%$. By keeping a large number of states for long system sizes, we are able to reveal a delicate interplay between superconductivity and charge and spin density wave orders tunable via next-nearest neighbor hopping t'. For finite t', the ground state is consistent with that of a Luther-Emery liquid, having `half-filled' charge stripes with power-law superconducting and charge-density-wave correlations of wave-length $λ=1/2δ$, but short-range spin correlations. This is in direct contrast to the case with t'=0, where superconducting correlations fall off exponentially while charge- and spin-density modulations are dominant. Our results indicate that a route to robust long-range superconductivity involves destabilizing insulating charge stripes in the doped Hubbard model.

cond-mat.str-el↗

arXiv2018

Stripe order from the perspective of the Hubbard model

A microscopic understanding of the strongly correlated physics of the cuprates must account for the translational and rotational symmetry breaking that is present across all cuprate families, commonly in the form of stripes. Here we investigate emergence of stripes in the Hubbard model, a minimal model believed to be relevant to the cuprate superconductors, using determinant quantum Monte Carlo (DQMC) simulations at finite temperatures and density matrix renormalization group (DMRG) ground state calculations. By varying temperature, doping, and model parameters, we characterize the extent of stripes throughout the phase diagram of the Hubbard model. Our results show that including the often neglected next-nearest-neighbor hopping leads to the absence of spin incommensurability upon electron-doping and nearly half-filled stripes upon hole-doping. The similarities of these findings to experimental results on both electron and hole-doped cuprate families support a unified description across a large portion of the cuprate phase diagram.

cond-mat.str-el↗

arXiv2018

Exotic pairing symmetry of interacting Dirac fermions on a $π$ flux lattice

The pairing symmetry of interacting Dirac fermions on the $π$-flux lattice is studied with the determinant quantum Monte Carlo and numerical linked cluster expansion methods. The extended $s^*$- (i.e. extended $s$-) and d-wave pairing symmetries, which are distinct in the conventional square lattice, are degenerate under the Landau gauge. We demonstrate that the dominant pairing channel at strong interactions is an exotic $ds^*$-wave phase consisting of alternating stripes of $s^*$- and d-wave phases. A complementary mean-field analysis shows that while the $s^*$- and d-wave symmetries individually have nodes in the energy spectrum, the $ds^*$ channel is fully gapped. The results represent a new realization of pairing in Dirac systems, connected to the problem of chiral d-wave pairing on the honeycomb lattice, which might be more readily accessed by cold-atom experiments.

cond-mat.str-el↗

arXiv2018

Breakdown of Migdal-Eliashberg theory; a determinant quantum Monte Carlo study

The superconducting (SC) and charge-density-wave (CDW) susceptibilities of the two dimensional Holstein model are computed using determinant quantum Monte Carlo (DQMC), and compared with results computed using the Migdal-Eliashberg (ME) approach. We access temperatures as low as 25 times less than the Fermi energy, $E_F$, which are still above the SC transition. We find that the SC susceptibility at low $T$ agrees quantitatively with the ME theory up to a dimensionless electron-phonon coupling $λ_0 \approx 0.4$ but deviates dramatically for larger $λ_0$. We find that for large $λ_0$ and small phonon frequency $ω_0 \ll E_F$ CDW ordering is favored and the preferred CDW ordering vector is uncorrelated with any obvious feature of the Fermi surface.

cond-mat.str-el↗