arXiv subjects

R. T. Scalettar

Publications and source records attributed to R. T. Scalettar.

At least 37 records · Page 2Linked to original sources

arXiv2016

Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

We characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π,π) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understanding of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.

cond-mat.str-el↗

arXiv2015

Doping evolution of spin and charge excitations in the Hubbard model

To shed light on how electronic correlations vary across the phase diagram of the cuprate superconductors, we examine the doping evolution of spin and charge excitations in the single-band Hubbard model using determinant quantum Monte Carlo (DQMC). In the single-particle response, we observe that the effects of correlations weaken rapidly with doping, such that one may expect the random phase approximation (RPA) to provide an adequate description of the two-particle response. In contrast, when compared to RPA, we find that significant residual correlations in the two-particle excitations persist up to $40\%$ hole and $15\%$ electron doping (the range of dopings achieved in the cuprates). These fundamental differences between the doping evolution of single- and multi-particle renormalizations show that conclusions drawn from single-particle processes cannot necessarily be applied to multi-particle excitations. Eventually, the system smoothly transitions via a momentum-dependent crossover into a weakly correlated metallic state where the spin and charge excitation spectra exhibit similar behavior and where RPA provides an adequate description.

cond-mat.str-el↗

arXiv2015

Bosonic Kondo-Hubbard model

We study, using quantum Monte-Carlo simulations, the bosonic Kondo-Hubbard model in a two dimensional square lattice. We explore the phase diagram and analyse the mobility of particles and magnetic properties. At unit filling, the transition from a paramagnetic Mott insulator to a ferromagnetic superfluid appears continuous, contrary to what was predicted with mean field. For double occupation per site, both the Mott insulating and superfluid phases are ferromagnetic and the transition is still continuous. Multiband tight binding Hamiltonians can be realized in optical lattice experiments, which offer not only the possibility of tuning the different energy scales over wide ranges, but also the option of loading the system with either fermionic or bosonic atoms.

cond-mat.quant-gas↗

arXiv2015

Geometry Dependence of the Sign Problem

The sign problem is the fundamental limitation to quantum Monte Carlo simulations of the statistical mechanics of interacting fermions. Determinant quantum Monte Carlo (DQMC) is one of the leading methods to study lattice models such as the Hubbard Hamiltonian which describe strongly correlated phenomena including magnetism, metal-insulator transitions, and (possibly) exotic superconductivity. Here, we provide a comprehensive dataset on the geometry dependence of the DQMC sign problem for different densities, interaction strengths, temperatures, and spatial lattice sizes. We supplement this data with several observations concerning general trends in the data, including the dependence on spatial volume and how this can be probed by examining decoupled clusters, the scaling of the sign in the vicinity of a particle-hole symmetric point, and the correlation between the total sign and the signs for the individual spin species.

cond-mat.str-el↗

arXiv2014

Magnetic and metal-insulator transitions in coupled spin-fermion systems

We use quantum Monte Carlo to determine the magnetic and transport properties of coupled square lattice spin and fermionic planes as a model for a metal-insulator interface. Specifically, layers of Ising spins with an intra-layer exchange constant $J$ interact with the electronic spins of several adjoining metallic sheets via a coupling $J_H$. When the chemical potential cuts across the band center, that is, at half-filling, the Néel temperature of antiferromagnetic ($J>0$) Ising spins is enhanced by the coupling to the metal, while in the ferromagnetic case ($J<0$) the metallic degrees of freedom reduce the ordering temperature. In the former case, a gap opens in the fermionic spectrum, driving insulating behavior, and the electron spins also order. This induced antiferromagnetism penetrates more weakly as the distance from the interface increases, and also exhibits a non-monotonic dependence on $J_H$. For doped lattices an interesting charge disproportionation occurs where electrons move to the interface layer to maintain half-filling there.

cond-mat.str-el↗

arXiv2014

Determinant Quantum Monte Carlo Study of d-wave pairing in the Plaquette Hubbard Hamiltonian

Determinant Quantum Monte Carlo (DQMC) is used to determine the pairing and magnetic response for a Hubbard model built up from four-site clusters -a two-dimensional square lattice consisting of elemental 2x2 plaquettes with hopping $t$ and on-site repulsion $U$ coupled by an inter-plaquette hopping $t' \leq t$. Superconductivity in this geometry has previously been studied by a variety of analytic and numeric methods, with differing conclusions concerning whether the pairing correlations and transition temperature are raised near half-filling by the inhomogeneous hopping or not. For $U/t=4$, DQMC indicates an optimal $t'/t \approx 0.4$ at which the pairing vertex is most attractive. The optimal $t'/t$ increases with $U/t$. We then contrast our results for this plaquette model with a Hamiltonian which instead involves a regular pattern of site energies whose large site energy limit is the three band CuO$_2$ model; we show that there the inhomogeneity rapidly, and monotonically, suppresses pairing.

cond-mat.str-el↗

arXiv2014

Superconducting Transitions in Flat Band Systems

The physics of strongly correlated quantum particles within a flat band was originally explored as a route to itinerant ferromagnetism and, indeed, a celebrated theorem by Lieb rigorously establishes that the ground state of the repulsive Hubbard model on a bipartite lattice with unequal number of sites in each sublattice must have nonzero spin S at half-filling. Recently, there has been interest in Lieb geometries due to the possibility of novel topological insulator, nematic, and Bose-Einstein condensed (BEC) phases. In this paper, we extend the understanding of the attractive Hubbard model on the Lieb lattice by using Determinant Quantum Monte Carlo to study real space charge and pair correlation functions not addressed by the Lieb theorems.

cond-mat.str-el↗

arXiv2014

Competing phases, phase separation and co-existence in the extended one-dimensional bosonic Hubbard model

We study the phase diagram of the one-dimensional bosonic Hubbard model with contact ($U$) and near neighbor ($V$) interactions focusing on the gapped Haldane insulating (HI) phase which is characterized by an exotic nonlocal order parameter. The parameter regime ($U$, $V$ and $μ$) where this phase exists and how it competes with other phases such as the supersolid (SS) phase, is incompletely understood. We use the Stochastic Green Function quantum Monte Carlo algorithm as well as the density matrix renormalization group to map out the phase diagram. Our main conclusions are that the HI exists only at $ρ=1$, the SS phase exists for a very wide range of parameters (including commensurate fillings) and displays power law decay in the one body Green function. In addition, we show that at fixed integer density, the system exhibits phase separation in the $(U,V)$ plane.

cond-mat.quant-gas↗

arXiv2014

Charge Gaps at Fractional Fillings in Boson Hubbard Ladders

The Bose-Hubbard Hamiltonian describes the competition between superfluidity and Mott insulating behavior at zero temperature and commensurate filling as the strength of the on-site repulsion is varied. Gapped insulating phases also occur at non-integer densities as a consequence of longer ranged repulsive interactions. In this paper we explore the formation of gapped phases in coupled chains due instead to anisotropies $t_x \neq t_y$ in the bosonic hopping, extending the work of Crepin {\it et al.} [Phys. Rev. B 84, 054517 (2011)] on two coupled chains, where a gap was shown to occur at half filling for arbitrarily small interchain hopping $t_y$. Our main result is that, unlike the two-leg chains, for three- and four-leg chains, a charge gap requires a finite nonzero critical $t_y$ to open. However, these finite values are surprisingly small, well below the analogous values required for a fermionic band gap to open.

cond-mat.quant-gas↗

arXiv2013

Determinant quantum Monte Carlo study of the two-dimensional single-band Hubbard-Holstein model

We have performed numerical studies of the Hubbard-Holstein model in two dimensions using determinant quantum Monte Carlo (DQMC). Here we present details of the method, emphasizing the treatment of the lattice degrees of freedom, and then study the filling and behavior of the fermion sign as a function of model parameters. We find a region of parameter space with large Holstein coupling where the fermion sign recovers despite large values of the Hubbard interaction. This indicates that studies of correlated polarons at finite carrier concentrations are likely accessible to DQMC simulations. We then restrict ourselves to the half-filled model and examine the evolution of the antiferromagnetic structure factor, other metrics for antiferromagnetic and charge-density-wave order, and energetics of the electronic and lattice degrees of freedom as a function of electron-phonon coupling. From this we find further evidence for a competition between charge-density-wave and antiferromagnetic order at half-filling.

cond-mat.str-el↗

arXiv2013

Phase Stability in the Two dimensional Anisotropic Boson Hubbard Hamiltonian

The two dimensional square lattice hard-core boson Hubbard model with near neighbor interactions has a `checkerboard' charge density wave insulating phase at half-filling and sufficiently large intersite repulsion. When doped, rather than forming a supersolid phase in which long range charge density wave correlations coexist with a condensation of superfluid defects, the system instead phase separates. However, it is known that there are other lattice geometries and interaction patterns for which such coexistence takes place. In this paper we explore the possibility that anisotropic hopping or anisotropic near neighbor repulsion might similarly stabilize the square lattice supersolid. By considering the charge density wave structure factor and superfluid density for different ratios of interaction strength and hybridization in the $\hat x$ and $\hat y$ directions, we conclude that phase separation still occurs.

cond-mat.str-el↗

arXiv2013

Exotic phases of interacting p-band bosons

We study a model of interacting bosons that occupy the first excited p-band states of a two-dimensional optical lattice. In contrast to the much studied single band Bose-Hubbard Hamiltonian, this more complex model allows for non-trivial superfluid phases associated with condensation at non-zero momentum and staggered order of the orbital angular momentum in addition to the superfluid-Mott insulator transition. More specifically, we observe staggered orbital angular momentum order in the Mott phase at commensurate filling and superfluidity at all densities. We also observe a transition between the staggered angular momentum superfluid phase and a striped superfluid, with an alternation of the phase of the superfluid along one direction. The transition between these two phases was observed in a recent experiment, which is then qualitatively well described by our model.

cond-mat.quant-gas↗

arXiv2013

Competing Supersolid and Haldane Insulator phases in the extended one-dimensional bosonic Hubbard model

The Haldane Insulator is a gapped phase characterized by an exotic non-local order parameter. The parameter regimes at which it might exist, and how it competes with alternate types of order, such as supersolid order, are still incompletely understood. Using the Stochastic Green Function (SGF) quantum Monte Carlo (QMC) and the Density Matrix Renormalization Group (DMRG), we study numerically the ground state phase diagram of the one-dimensional bosonic Hubbard model (BHM) with contact and near neighbor repulsive interactions. We show that, depending on the ratio of the near neighbor to contact interactions, this model exhibits charge density waves (CDW), superfluid (SF), supersolid (SS) and the recently identified Haldane insulating (HI) phases. We show that the HI exists only at the tip of the unit filling CDW lobe and that there is a stable SS phase over a very wide range of parameters.

cond-mat.quant-gas↗

arXiv2013

Disorder Line and Incommensurate Floating Phases in the Quantum Ising Model on an Anisotropic Triangular Lattice

We present a Quantum Monte Carlo study of the Ising model in a transverse field on a square lattice with nearest-neighbor antiferromagnetic exchange interaction J and one diagonal second-neighbor interaction $J'$, interpolating between square-lattice ($J'=0$) and triangular-lattice ($J'=J$) limits. At a transverse-field of $B_x=J$, the disorder-line first introduced by Stephenson, where the correlations go from Neel to incommensurate, meets the zero temperature axis at $J'\approx 0.7 J$. Strong evidence is provided that the incommensurate phase at larger $J'$, at finite temperatures, is a floating phase with power-law decaying correlations. We sketch a general phase-diagram for such a system and discuss how our work connects with the previous Quantum Monte Carlo work by Isakov and Moessner for the isotropic triangular lattice ($J'=J$). For the isotropic triangular-lattice, we also obtain the entropy function and constant entropy contours using a mix of Quantum Monte Carlo, high-temperature series expansions and high-field expansion methods and show that phase transitions in the model in presence of a transverse field occur at very low entropy.

cond-mat.str-el↗

arXiv2013

Effects of Strong Interactions in a Half Metallic Magnet: a Determinant Quantum Monte Carlo Study

Understanding the effects of electron-electron interactions in half metallic magnets (HMs), which have band structures with one gapped spin channel and one metallic channel, poses fundamental theoretical issues as well as having importance for their potential applications. Here we use determinant quantum Monte Carlo to study the impacts of an on-site Hubbard interaction $U$, finite temperature, and an external (Zeeman) magnetic field on a bilayer tight-binding model which is a half-metal in the absence of interactions, by calculating the spectral density, conductivity, spin polarization of carriers, and local magnetic properties. We quantify the effect of $U$ on the degree of thermal depolarization, and follow relative band shifts and monitor when significant gap states appear, each of which can degrade the HM character. For this model, Zeeman coupling induces, at fixed particle number, two successive transitions: compensated half-metal with spin-down band gap $\rightarrow$ metallic ferromagnet $\rightarrow$ saturated ferromagnetic insulator. However, over much of the more relevant parameter regime, the half-metallic properties are rather robust to $U$.

cond-mat.str-el↗

arXiv2012

Determinant Quantum Monte Carlo Study of the Enhancement of d-wave Pairing by Charge Inhomogeneity

Striped phases, in which spin, charge, and pairing correlations vary inhomogeneously in the CuO_2 planes, are a known experimental feature of cuprate superconductors, and are also found in a variety of numerical treatments of the two dimensional Hubbard Hamiltonian. In this paper we use determinant Quantum Monte Carlo to show that if a stripe density pattern is imposed on the model, the d-wave pairing vertex is significantly enhanced. We attribute this enhancement to an increase in antiferromagnetic order which is caused by the appearence of more nearly half-filled regions when the doped holes are confined to the stripes. We also observe a π-phase shift in the magnetic order.

cond-mat.str-el↗

arXiv2012

Competition between antiferromagnetic and charge density wave order in the half filled Hubbard-Holstein model

We present a determinant quantum Monte Carlo study of the competition between instantaneous on-site Coulomb repulsion and retarded phonon-mediated attraction between electrons, as described by the two dimensional Hubbard-Holstein model. At half filling, we find a strong competition between antiferromagnetism (AFM) and charge density wave (CDW) order. We demonstrate that a simple picture of AFM-CDW competition that incorporates the phonon mediated attraction into an effective-U Hubbard model requires significant refinement. Specifically, retardation effects slow the onset of charge order, so that CDW order remains absent even when the effective U is negative. This delay opens a window where neither AFM nor CDW order is well established, and where there are signatures of a possible metallic phase.

cond-mat.str-el↗

arXiv2012

Density of States and Magnetic Correlations at a Metal-Mott Insulator Interface

The possibility of novel behavior at interfaces between strongly and weakly correlated materials has come under increased study recently. In this paper, we use determinant Quantum Monte Carlo to determine the inter-penetration of metallic and Mott insulator physics across an interface in the two dimensional Hubbard Hamiltonian. We quantify the behavior of the density of states at the Fermi level and the short and long range antiferromagnetism as functions of the distance from the interface and with different interaction strength, temperature and hopping across the interface. Induced metallic behavior into the insulator is evident over several lattice spacings, whereas antiferromagnetic correlations remain small on the metallic side. At large interface hopping, singlets form between the two boundary layers, shielding the two systems from each other.

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