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Richard T. Scalettar

Publications and source records attributed to Richard T. Scalettar.

At least 55 records · Page 3Linked to original sources

Superconductivity and charge density wave order in the 2D Holstein model

The Holstein Hamiltonian describes fermions hopping on a lattice and interacting locally with dispersionless phonon degrees of freedom. In the low density limit, dressed quasiparticles, polarons and bipolarons, propagate with an effective mass. At higher densities, pairs can condense into a low temperature superconducting phase and, at or near commensurate filling on a bipartite lattice, to charge density wave (CDW) order. CDW formation breaks a discrete symmetry and hence occurs via a second order (Ising) transition, and therefore at a finite $T_{\rm cdw}$ in two dimensions. Quantum Monte Carlo calculations have determined $T_{\rm cdw}$ for a variety of geometries, including square, honeycomb, and Lieb lattices. The superconducting transition, on the other hand, in $d=2$ is in the Kosterlitz-Thouless (KT) universality class, and is much less well characterized. In this paper we determine $T_{\rm sc}$ for the square lattice, for several values of the density $ρ$ and phonon frequency $ω_0$. We find that quasi-long range order sets in at $T_{\rm sc} \lesssim t/20$, where $t$ is the near neighbor hopping amplitude, consistent with previous rough estimates from simulations which only extrapolated to the temperatures we reach from considerably higher $T$. We also show evidence for a discontinuous evolution of the density as the CDW transition is approached at half-filling.

cond-mat.str-el↗

How correlations change the magnetic structure factor of the kagome Hubbard model

The kagome Hubbard model (KHM) is a paradigmatic example of a frustrated two-dimensional model. While its strongly correlated regime, described by a Heisenberg model, is of topical interest due to its enigmatic prospective spin-liquid ground state, the weakly and moderately correlated regimes remain largely unexplored. Motivated by the rapidly growing number of metallic kagome materials (e.g., Mn$_3$Sn, Fe$_3$Sn$_2$, FeSn, Co$_3$Sn$_2$S$_2$, Gd$_3$Ru$_4$Al$_{12}$), we study the respective regimes of the KHM by means of three complementary numerical methods: the dynamical mean-field theory (DMFT), the dynamical vertex approximation (D$Γ$A), and determinant quantum Monte Carlo (DQMC). In contrast to the archetypal square-lattice, we find no tendencies towards magnetic ordering, as magnetic correlations remain short-range. Nevertheless, the magnetic correlations undergo a remarkable crossover as the system approaches the metal-to-insulator transition. The Mott transition itself does however not affect the magnetic correlations. Our equal-time and dynamical structure factors can be used as a reference for inelastic neutron scattering experiments on the growing family of metallic kagome materials.

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Observation of antiferromagnetic correlations in an ultracold SU($N$) Hubbard model

Mott insulators are paradigms of strongly correlated physics, giving rise to phases of matter with novel and hard-to-explain properties. Extending the typical SU(2) symmetry of Mott insulators to SU($N$) is predicted to give exotic quantum magnetism at low temperatures, but understanding the effect of strong quantum fluctuations for large $N$ remains an open challenge. In this work, we experimentally observe nearest-neighbor spin correlations in the SU(6) Hubbard model realized by ytterbium atoms in optical lattices. We study one-dimensional, two-dimensional square, and three-dimensional cubic lattice geometries. The measured SU(6) spin correlations are dramatically enhanced compared to the SU(2) correlations, due to strong Pomeranchuk cooling. We also present numerical calculations based on exact diagonalization and determinantal quantum Monte Carlo. The experimental data for a one-dimensional lattice agree with theory, without any fitting parameters. The detailed comparison between theory and experiment allows us to infer from the measured correlations a lowest temperature of $\left[{0.096 \pm 0.054 \, \rm{(theory)} \pm 0.030 \, \rm{(experiment)}}\right]/k_{\rm B}$ times the tunneling amplitude. For two- and three-dimensional lattices, experiments reach entropies below where our calculations converge, highlighting the experiments as quantum simulations. These results open the door for the study of long-sought SU($N$) quantum magnetism.

cond-mat.quant-gas↗

Magnetic order and transport in a spin-fermion model on a superlattice

We consider a spin-fermion model consisting of free electrons coupled to classical spins, where the latter are embedded in a quasi one-dimensional superlattice structure consisting of spin blocks separated by spinless buffers. Using a spiral ansatz for the spins, we study the effect of the electron mediated Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction on the $T=0$ ground state of the system. We find that the RKKY interaction can lead to ferromagnetic, antiferromagnetic, or intermediate spiral phases for different system parameters. When the width is much larger than the length of the individual blocks, the spiral phases are suppressed, and the ground state oscillates between ferromagnetic and antiferromagnetic order as the size of the buffer regions is varied. This is accompanied by a corresponding oscillation in the Drude weight reflecting an increased conductivity in the ferromagnetic state compared to the antiferromagnetic one. These results are reminiscent of classic giant magnetoresistance phenomena observed in a similar geometry of thin, sandwiched magnetic and non-magnetic layers. Our analysis provides a robust framework for understanding the role of the RKKY interaction on the ground state order and corresponding transport properties of such systems, extending beyond the conventional perturbative regime.

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Thermodynamics and magnetism in the 2D-3D crossover of the Hubbard model

The realization of antiferromagnetic (AF) correlations in ultracold fermionic atoms on an optical lattice is a significant achievement. Experiments have been carried out in one, two, and three dimensions, and have also studied anisotropic configurations with stronger tunneling in some lattice directions. Such anisotropy is relevant to the physics of cuprate superconductors and other strongly correlated materials. Moreover, this anisotropy might be harnessed to enhance AF order. Here we numerically investigate, using Determinant Quantum Monte Carlo, a simple realization of anisotropy in the 3D Hubbard model in which the tunneling between planes, $t_\perp$, is unequal to the intraplane tunneling $t$. This model interpolates between the three-dimensional isotropic ($t_\perp = t$) and two-dimensional ($t_\perp =0$) systems. We show that at fixed interaction strength to tunneling ratio ($U/t$), anisotropy can enhance the magnetic structure factor relative to both 2D and 3D results. However, this enhancement occurs at interaction strengths below those for which the Néel temperature $T_{\rm N\acute{e}el}$ is largest, in such a way that the structure factor cannot be made to exceed its value in isotropic 3D systems at the optimal $U/t$. We characterize the 2D-3D crossover in terms of the magnetic structure factor, real space spin correlations, number of doubly-occupied sites, and thermodynamic observables. An interesting implication of our results stems from the entropy's dependence on anisotropy. As the system evolves from 3D to 2D, the entropy at a fixed temperature increases. Correspondingly, at fixed entropy, the temperature will decrease going from 3D to 2D. This suggests a cooling protocol in which the dimensionality is adiabatically changed from 3D to 2D.

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Antiferromagnetic transitions of Dirac fermions in three dimensions

We use determinant quantum Monte Carlo (DQMC) simulations to study the role of electron-electron interactions on three-dimensional (3D) Dirac fermions based on the $π$-flux model on a cubic lattice. We show that the Hubbard interaction drives the 3D Dirac semimetal to an antiferromagnetic (AF) insulator only above a finite critical interaction strength and the long-ranged AF order persists up to a finite temperature. We evaluate the critical interaction strength and temperatures using finite-size scaling of the spin structure factor. The critical behaviors are consistent with the (3+1)d Gross-Neveu universality class for the quantum critical point and 3D Heisenberg universality class for the thermal phase transitions. We further investigate correlation effects in birefringent Dirac fermion system. It is found that the critical interaction strength $U_c$ is decreased by reducing the velocity of the Dirac cone, quantifying the effect of velocity on the critical interaction strength in 3D Dirac fermion systems. Our findings unambiguously uncover correlation effects in 3D Dirac fermions, and may be observed using ultracold atoms in an optical lattice.

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Hybridization effect on the X-ray absorption spectra for actinide materials: Application to PuB$_4$

Studying the local moment and 5$f$-electron occupations sheds insight into the electronic behavior in actinide materials. X-ray absorption spectroscopy (XAS) has been a powerful tool to reveal the valence electronic structure when assisted with theoretical calculations. However, the analysis currently taken in the community on the branching ratio of the XAS spectra generally does not account for the hybridization effects between local $f$-orbitals and conduction states. In this paper, we discuss an approach which employs the DFT+Gutzwiller rotationally-invariant slave boson (DFT+GRISB) method to obtain a local Hamiltonian for the single-impurity Anderson model (SIAM), and calculates the XAS spectra by the exact diagonalization (ED) method. A customized numerical routine was implemented for the ED XAS part of the calculation. By applying this technique to the recently discovered 5$f$-electron topological Kondo insulator PuB$_4$, we determined the signature of 5$f$-electronic correlation effects in the theoretical X-ray spectra. We found that the Pu 5$f$-6$d$ hybridization effect provides an extra channel to mix the $j=5/2$ and $7/2$ orbitals in the 5$f$ valence. As a consequence, the resulting electron occupation number and spin-orbit coupling strength deviate from the intermediate coupling regime.

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Quantum Monte Carlo Simulations of the 2D Su-Schrieffer-Heeger Model

Over the last several years, a new generation of quantum simulations has greatly expanded our understanding of charge density wave phase transitions in Hamiltonians with coupling between local phonon modes and the on-site charge density. A quite different, and interesting, case is one in which the phonons live on the bonds, and hence modulate the electron hopping. This situation, described by the Su-Schrieffer-Heeger (SSH) Hamiltonian, has so far only been studied with quantum Monte Carlo in one dimension. Here we present results for the 2D SSH model, and show that a bond ordered wave (BOW) insulator is present in the ground state at half-filling, and argue that a critical value of the electron-phonon coupling is required for its onset, in contradistinction with the 1D case where BOW exists for any nonzero coupling. We determine the precise nature of the bond ordering pattern, which has hitherto been controversial, and the critical transition temperature, which is associated with a spontaneous breaking of ${\cal Z}_4$ symmetry.

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Charge-Density Wave Order on a $π$-flux Square Lattice

The effect of electron-phonon coupling (EPC) on Dirac fermions has recently been explored numerically on a honeycomb lattice, leading to precise quantitative values for the finite temperature and quantum critical points. In this paper, we use the unbiased determinant Quantum Monte Carlo (DQMC) method to study the Holstein model on a half-filled staggered-flux square lattice, and compare with the honeycomb lattice geometry, presenting results for a range of phonon frequencies $0.1 \leqslant ω\leqslant 2.0$. We find that the interactions give rise to charge-density wave (CDW) order, but only above a finite coupling strength $λ_{\rm crit}$. The transition temperature is evaluated and presented in a $T_c$-$λ$ phase diagram. An accompanying mean-field theory (MFT) calculation also predicts the existence of quantum phase transition (QPT), but at a substantially smaller coupling strength.

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Charge Density Waves on a Half-Filled Decorated Honeycomb Lattice

Tight binding models like the Hubbard Hamiltonian are most often explored in the context of uniform intersite hopping $t$. The electron-electron interactions, if sufficiently large compared to this translationally invariant $t$, can give rise to ordered magnetic phases and Mott insulator transitions, especially at commensurate filling. The more complex situation of non-uniform $t$ has been studied within a number of situations, perhaps most prominently in multi-band geometries where there is a natural distinction of hopping between orbitals of different degree of overlap. In this paper we explore related questions arising from the interplay of multiple kinetic energy scales and electron-phonon interactions. Specifically, we use Determinant Quantum Monte Carlo (DQMC) to solve the half-filled Holstein Hamiltonian on a `decorated honeycomb lattice', consisting of hexagons with internal hopping $t$ coupled together by $t^{\,\prime}$. This modulation of the hopping introduces a gap in the Dirac spectrum and affects the nature of the topological phases. We determine the range of $t/t^{\,\prime}$ values which support a charge density wave (CDW) phase about the Dirac point of uniform hopping $t=t^{\,\prime}$, as well as the critical transition temperature $T_c$. The QMC simulations are compared with the results of Mean Field Theory (MFT).

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Self-Organized Bosonic Domain Walls

Hardcore bosons on honeycomb lattice ribbons with zigzag edges are studied using exact numerical simulations. We map out the phase diagrams of ribbons with different widths, which contain superfluid and insulator phases at various fillings. We show that charge domain walls are energetically favorable, in sharp contrast to the more typical occupation of a set of sites on a single sublattice of the bipartite geometry at $ρ=\frac{1}{2}$ filling. This `self-organized domain wall' separates two charge-density-wave (CDW) regions with opposite Berry curvatures. Associated with the change of topological properties, superfluid transport occurs down the domain wall. Our results provide a concrete context to observe bosonic topological phenomena and can be simulated experimentally using bosonic cold atoms trapped in designed optical lattices.

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Robustness of entropy plateaus: A case study of triangular Ising antiferromagnets

Residual entropy is a key feature associated with emergence in many-body systems. From a variety of frustrated magnets to the onset of spin-charge separation in Hubbard models and fermion-$Z_2$-flux variables in Kitaev models, the freezing of one set of degrees of freedom and establishment of local constraints are marked by a plateau in entropy as a function of temperature. Yet, with the exception of rare-earth pyrochlore family of spin-ice materials, evidence for such plateaus is rarely seen in real materials, raising questions about their robustness. Following recent experimental findings of the absence of such plateaus in triangular-lattice Ising antiferromagnet (TIAF) TmMgGaO$_4$ by Li et al, we explore in detail the existence and rounding of entropy plateaus in TIAF. We use a transfer matrix method to numerically calculate the properties of the system at different temperatures and magnetic fields, with further neighbor interactions and disorder. We find that temperature windows of entropy plateaus exist only when second-neighbor interactions are no more than a couple of percent of the nearest-neighbor ones, and they are also easily destroyed by disorder in the nearest-neighbor exchange variable, thereby explaining the challenge in observing such effects.

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Determinant Quantum Monte Carlo Study of Exhaustion in the Periodic Anderson Model

The Kondo and Periodic Anderson models describe many of the qualitative features of local moments coupled to a conduction band, and thereby the physics of materials such as the heavy fermions. In particular, when the exchange coupling $J$ or hybridization $V$ between the moments and the electrons of the metallic band is large, singlets form, quenching the magnetism. In the opposite, small $J$ or $V$, limit, the moments survive, and the conduction electrons mediate an effective interaction which can trigger long range, often antiferromagnetic, order. In the case of the Kondo model, where the moments are described by local spins, Nozières considered the possibility that the available conduction electrons within the Kondo temperature of the Fermi surface would be insufficient in number to accomplish the screening. Much effort in the literature has been devoted to the study of the temperature scales in the resulting `exhaustion' problem, and how the `coherence temperature' where a heavy Fermi liquid forms is related to the Kondo temperature. In this paper, we study a version of the Periodic Anderson model in which some of the conduction electrons are removed in a way which avoids the fermion sign problem and hence allows low temperature Quantum Monte Carlo simulations which can access both singlet formation and magnetic ordering temperature scales. We are then able to focus on a somewhat different aspect of exhaustion physics than previously considered: the effect of dilution on the critical $V$ for the singlet-antiferromagnetic transition.

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Principal Component Analysis for Fermionic Critical Points

We use determinant Quantum Monte Carlo (DQMC), in combination with the principal component analysis (PCA) approach to unsupervised learning, to extract information about phase transitions in several of the most fundamental Hamiltonians describing strongly correlated materials. We first explore the zero temperature antiferromagnet to singlet transition in the Periodic Anderson Model, the Mott insulating transition in the Hubbard model on a honeycomb lattice, and the magnetic transition in the 1/6-filled Lieb lattice. We then discuss the prospects for learning finite temperature superconducting transitions in the attractive Hubbard model, for which there is no sign problem. Finally, we investigate finite temperature charge density wave (CDW) transitions in the Holstein model, where the electrons are coupled to phonon degrees of freedom, and carry out a finite size scaling analysis to determine $T_c$. We examine the different behaviors associated with Hubbard-Stratonovich auxiliary field configurations on both the entire space-time lattice and on a single imaginary time slice, or other quantities, such as equal-time Green's and pair-pair correlation functions.

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Langevin Simulations of a Long Range Electron Phonon Model

We present a Quantum Monte Carlo (QMC) study, based on the Langevin equation, of a Hamiltonian describing electrons coupled to phonon degrees of freedom. The bosonic part of the action helps control the variation of the field in imaginary time. As a consequence, the iterative conjugate gradient solution of the fermionic action, which depends on the boson coordinates, converges more rapidly than in the case of electron-electron interactions, such as the Hubbard Hamiltonian. Fourier Acceleration is shown to be a crucial ingredient in reducing the equilibration and autocorrelation times. After describing and benchmarking the method, we present results for the phase diagram focusing on the range of the electron-phonon interaction. We delineate the regions of charge density wave formation from those in which the fermion density is inhomogeneous, caused by phase separation. We show that the Langevin approach is more efficient than the Determinant QMC method for lattice sizes $N \gtrsim 8 \times 8$ and that it therefore opens a potential path to problems including, for example, charge order in the 3D Holstein model.

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Pairing symmetry of interacting fermions on twisted bilayer graphene superlattice

The pairing symmetry of an effective Hamiltonian for interacting fermions on a twisted bilayer graphene superlattice is studied with the determinant quantum Monte Carlo method. The model has the symmetry of a triangle lattice and a nearly-flat low energy band, features which underlie the magic-angle twisted bilayer graphene superlattice. We show that the low temperature phase is insulating at half-filling, even for relatively weak interactions. The natures of the spin and pairing correlations upon doping are determined, and exhibit an electron-hole asymmetry consistent with experiment. Among the pairing symmetries allowed, we demonstrate that the dominating channels are $d$-wave, opening the possibility of condensation into an unconventional $d_{x^2-y^2}+id_{xy}$ phase, which is characterized by an integer topological invariant and gapless edge states.

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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.

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Interaction-Induced Gradients Across a Confined Fermion Lattice

An imposed chemical potential gradient $A_\uparrow=dμ_\uparrow/dx$ on a single fermionic species ("spin up") directly produces a gradient in the density $dρ_\uparrow/dx$ across a lattice. We study here the induced density inhomogeneity $dρ_\downarrow/dx$ in the second fermionic species ("spin down") which results from fermionic interactions $U$, even in the absence of a chemical potential gradient $A_\downarrow=0$ on that species. The magnitude of $dρ_\downarrow/dx$ acquired by the second species grows with $U$, while the magnitude of $dρ_\uparrow/dx$ remains relatively constant, that is, set only by $A_\uparrow$. For a given $A_\uparrow$, we find an interaction strength $U_*$ above which the two density gradients are equal in magnitude. We also evaluate the spin-spin correlations and show that, as expected, antiferromagnetism is most dominant at locations where the local density is half-filled. The spin polarization induced by sufficiently large gradients, in combination with $U$, drives ferromagnetic behavior. In the case of repulsive interactions, $dρ_\downarrow/dx = -dρ_\uparrow/dx$. A simple particle-hole transformation determines the related effect in the case of attractive interactions.

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