arXiv subjects

Eric Jeckelmann

Publications and source records attributed to Eric Jeckelmann.

At least 19 recordsLinked to original sources

arXiv2026

Pairing and charge distribution in Emery ladders preserving the ratio of Cu to O atoms

We study the Emery model (three-band Hubbard model) for superconducting cuprates on three distinct ladder-like lattices that are supercells of the CuO$_2$ plane and thus preserve the ratio of copper to oxygen atoms. Using the density-matrix renormalization group method we confirm that these Emery ladders are charge-transfer insulators for the hole concentration corresponding to undoped cuprates but become Luther-Emery liquids with enhanced pairing correlations upon doping. The preservation of the Cu to O ratio allows us to study the distribution of charges between these atoms in the Luther-Emery phase. We show that these Emery ladders can describe the relations between charge distribution, pairing strength, and interactions that have been observed in the Emery model on two-dimensional clusters and in experiments.

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arXiv2024

Influence of oxygen orbitals and boundary conditions on the pairing behavior in the Emery model for doped ladders

We investigate the Emery model on several ladder-like lattices including two legs of copper d-orbitals and various numbers of oxygen p-orbitals. Pair binding energy, pair spatial structure, density distribution, and pairing correlation functions are calculated using the density matrix renormalization group (DMRG). We show that a Luther-Emery phase with enhanced pairing correlations can be found for hole doping as well as for electron doping with realistic model parameters. Ladder properties depend sensitively on model parameters, the oxygen p-orbitals taken into account, and boundary conditions. The pair binding energy is a more reliable quantity than correlation functions for studying pairing in ladders. Overall, our results for two-leg Emery ladders support the possibility of superconductivity in the hole-doped 2D model. The issue is rather to determine which of the various ladder structures and model parameters are appropriate to approximate the two-dimensional cuprates.

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arXiv2022

Pair binding and enhancement of pairing correlations in asymmetric Hubbard ladders

Asymmetric two-leg Hubbard ladders with different on-site interactions $U_y$ and hoppings $t_y$ on each leg are investigated using the density matrix renormalization group method and exact diagonalizations. The pairing found in symmetric ladders is robust against the introduction of the leg asymmetry. When studying pairing, one-band Hubbard ladder models are better described as one-dimensional correlated two-band models than as sublattices of higher dimensional systems. The asymmetric Hubbard ladder provides us with a simple model for studying pairing in the crossover regime between charge transfer and Mott insulators.

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arXiv2021

Effective narrow ladder model for two quantum wires on a semiconducting substrate

We present a theoretical study of two spinless fermion wires coupled to a three dimensional semiconducting substrate. We develop a mapping of wires and substrate onto a system of two coupled two-dimensional ladder lattices using a block Lanczos algorithm. We then approximate the resulting system by narrow ladder models, which can be investigated using the density-matrix renormalization group method. In the absence of any direct wire-wire hopping we find that the substrate can mediate an effective wire-wire coupling so that the wires could form an effective two-leg ladder with a Mott charge-density-wave insulating ground state for arbitrarily small nearest-neighbor repulsion. In other cases the wires remain effectively uncoupled even for strong wire-substrate hybridizations leading to the possible stabilization of the Luttinger liquid phase at finite nearest-neighbor repulsion as found previously for single wires on substrates. These investigations show that it may be difficult to determine under which conditions the physics of correlated one-dimensional electrons can be realized in arrays of atomic wires on semiconducting substrates because they seem to depend on the model (and consequently material) particulars.

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arXiv2021

Magnetic properties of alternating Hubbard ladders

We investigate the Hubbard Hamiltonian on ladders where the number of sites per rung alternates between two and three. These geometries are bipartite, with a non-equal number of sites on the two sublattices. Thus they share a key feature of the Hubbard model in a class of lattices which Lieb has shown analytically to exhibit long-range ferrimagnetic order, while being amenable to powerful numeric approaches developed for quasi-one-dimensional geometries. The Density Matrix Renormalization Group (DMRG) method is used to obtain the ground state properties, e.g. excitation gaps, charge and spin densities as well as their correlation functions at half-filling. We show the existence of long-range ferrimagnetic order in the one-dimensional ladder geometries. Our work provides detailed quantitative results which complement the general theorem of Lieb for generalized bipartite lattices. It also addresses the issue of how the alternation between quasi-long range order and spin liquid behavior for uniform ladders with odd and even numbers of legs might be affected by a regular alternation pattern.

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arXiv2020

Comparative Study of State-of-the-Art Matrix-Product-State Methods for Lattice Models with Large Local Hilbert Spaces

Lattice models consisting of high-dimensional local degrees of freedom without global particle-number conservation constitute an important problem class in the field of strongly correlated quantum many-body systems. For instance, they are realized in electron-phonon models, cavities, atom-molecule resonance models, or superconductors. In general, these systems elude a complete analytical treatment and need to be studied using numerical methods where matrix-product states (MPS) provide a flexible and generic ansatz class. Typically, MPS algorithms scale at least quadratic in the dimension of the local Hilbert spaces. Hence, tailored methods, which truncate this dimension, are required to allow for efficient simulations. Here, we describe and compare three state-of-the-art MPS methods each of which exploits a different approach to tackle the computational complexity. We analyze the properties of these methods for the example of the Holstein model, performing high-precision calculations as well as a finite-size-scaling analysis of relevant ground-state obervables. The calculations are performed at different points in the phase diagram yielding a comprehensive picture of the different approaches.

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arXiv2020

Dimensionality of metallic atomic wires on surfaces

We investigate the low-energy collective charge excitations (plasmons, holons) in metallic atomic wires deposited on semiconducting substrates. These systems are described by two-dimensional correlated models representing strongly anisotropic lattices or weakly coupled chains. Well-established theoretical approaches and results are used to study their properties: random phase approximation for anisotropic Fermi liquids and bosonization for coupled Tomonaga-Luttinger liquids as well as Bethe Ansatz and density-matrix renormalization group methods for ladder models. We show that the Fermi and Tomonaga-Luttinger liquid theories predict the same qualitative behavior for the dispersion of excitations at long wave lengths. Moreover, their scaling depends on the choice of the effective electron-electron interaction but does not characterize the dimensionality of the metallic state. Our results also suggest that such anisotropic correlated systems can exhibit two-dimensional dispersions due to the coupling between wires but remain quasi-one-dimensional strongly anisotropic conductors or retain typical features of Tomonaga-Luttinger liquids such as the power-law behaviour of the density of states at the Fermi energy. Thus it is possible that atomic wire materials such as Au/Ge(100) exhibit a mixture of features associated with one and two dimensional metals.

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arXiv2019

Grand-canonical Peierls theory for atomic wires on substrates

We present a generic grand-canonical theory for the Peierls transition in atomic wires deposited on semiconducting substrates such as In/Si(111) using a mean-field solution of the one-dimensional Su-Schrieffer-Heeger model. We show that this simple low-energy effective model for atomic wires can explain naturally the occurrence of a first-order Peierls transition between a uniform metallic phase at high-temperature and a dimerized insulating phase at low temperature as well as the existence of a metastable uniform state below the critical temperature.

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arXiv2019

Density-matrix renormalization group study of the linear conductance in quantum wires coupled to interacting leads or phonons

In a previous paper [J.-M. Bischoff and E. Jeckelmann, Phys. Rev. B 96, 195111 (2017)] we introduced a density-matrix renormalization group method for calculating the linear conductance of one-dimensional correlated quantum systems and demonstrated it on homogeneous spinless fermion chains with impurities. Here we present extensions of this method to inhomogeneous systems, models with phonons, and the spin conductance of electronic models. The method is applied to a spinless fermion wire-lead model, the homogeneous spinless Holstein model, and the Hubbard model. Its capabilities are demonstrated by comparison with the predictions of Luttinger liquid theory combined with Bethe Ansatz solutions and other numerical methods. We find a complex behavior for quantum wires coupled to interacting leads when the sign of the interaction (repulsive/attractive) differs in wire and leads. The renormalization of the conductance given by the Luttinger parameter in purely fermionic systems is shown to remain valid in the Luttinger liquid phase of the Holstein model with phononic degrees of freedom.

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arXiv2018

Luttinger liquid and charge-density-wave phases in a spinless fermion wire on a semiconducting substrate

An interacting spinless fermion wire coupled to a three-dimensional (3D) semiconducting substrate is approximated by a narrow ladder model (NLM) with varying number of legs. We compute density distributions, gaps, charge-density-wave (CDW) order parameters, correlation functions, and the central charge using the density-matrix renormalization group method. Three ground-state phases are observed: a one-component Luttinger liquid, a quasi-one-dimensional (1D) CDW insulator, and a band insulator. We investigated the convergence of the NLM properties with increasing number of legs systematically and confirm that the NLM is a good approximation for the quasi-1D phases (Luttinger liquid and CDW) of the 3D wire-substrate model. The quantum phase transitions between these phases are investigated as function of the coupling between wire and substrate. The critical nearest-neighbor interaction increases with increasing coupling between wire and substrate and thus the substrate stabilizes the Luttinger liquid in the wire. Our study confirms that a Luttinger liquid or CDW insulator phase could occur in the low-energy properties of atomic wires deposited on semiconducting substrates.

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arXiv2017

Density-matrix renormalization group method for the conductance of one-dimensional correlated systems using the Kubo formula

We improve the density-matrix renormalization group (DMRG) evaluation of the Kubo formula for the zero-temperature linear conductance of one-dimensional correlated systems.The dynamical DMRG is used to compute the linear response of a finite system to an applied AC source-drain voltage, then the low-frequency finite-system response is extrapolated to the thermodynamic limit to obtain the DC conductance of an infinite system. The method is demonstrated on the one-dimensional spinless fermion model at half filling. Our method is able to replicate several predictions of the Luttinger liquid theory such as the renormalization of the conductance in an homogeneous conductor, the universal effects of a single barrier, and the resonant tunneling through a double barrier.

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arXiv2017

Correlations and confinement of excitations in an asymmetric Hubbard ladder

Correlation functions and low-energy excitations are investigated in the asymmetric two-leg ladder consisting of a Hubbard chain and a noninteracting tight-binding (Fermi) chain using the density matrix renormalization group method. The behavior of charge, spin and pairing correlations is discussed for the four phases found at half filling, namely, Luttinger liquid, Kondo-Mott insulator, spin-gapped Mott insulator and correlated band insulator. Quasi-long-range antiferromagnetic spin correlations are found in the Hubbard leg in the Luttinger liquid phase only. Pair-density-wave correlations are studied to understand the structure of bound pairs found in the Fermi leg of the spin-gapped Mott phase at half filling and at light doping but we find no enhanced pairing correlations. Low-energy excitations cause variations of spin and charge densities on both legs that demonstrate the confinement of the lowest charge excitations on the Fermi leg while the lowest spin excitations are localized on the Hubbard leg in the three insulating phases. The velocities of charge, spin, and single-particle excitations are investigated to clarify the confinement of elementary excitations in the Luttinger liquid phase. The observed spatial separation of elementary spin and charge excitations could facilitate the coexistence of different (quasi-)long-range orders in higher-dimensional extensions of the asymmetric Hubbard ladder.

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arXiv2017

Correlated atomic wires on substrates. I. Mapping to quasi-one-dimensional models

We present a theoretical study of correlated atomic wires deposited on substrates in two parts. In this first part, we propose lattice models for a one-dimensional quantum wire on a three-dimensional substrate and map them onto effective two-dimensional lattices using the Lanczos algorithm. We then discuss the approximation of these two-dimensional lattices by narrow ladder models that can be investigated with well-established methods for one-dimensional correlated quantum systems, such as the density-matrix renormalization group or bosonization. The validity of this approach is studied first for noninteracting electrons and then for a correlated wire with a Hubbard electron-electron repulsion using quantum Monte Carlo simulations. While narrow ladders cannot be used to represent wires on metallic substrates, they capture the physics of wires on insulating substrates if at least three legs are used. In the second part [arXiv:1704.07359], we use this approach for a detailed numerical investigation of a wire with a Hubbard-type interaction on an insulating substrate.

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arXiv2017

Correlated atomic wires on substrates. II. Application to Hubbard wires

In the first part of our theoretical study of correlated atomic wires on substrates, we introduced lattice models for a one-dimensional quantum wire on a three-dimensional substrate and their approximation by quasi-one-dimensional effective ladder models [arXiv:1704.07350]. In this second part, we apply this approach to the case of a correlated wire with a Hubbard-type electron-electron repulsion deposited on an insulating substrate. The ground-state and spectral properties are investigated numerically using the density-matrix renormalization group method and quantum Monte Carlo simulations. As a function of the model parameters, we observe various phases with quasi-one-dimensional low-energy excitations localized in the wire, namely paramagnetic Mott insulators, Luttinger liquids, and spin-$1/2$ Heisenberg chains. The validity of the effective ladder models is assessed by studying the convergence with the number of legs and comparing to the full three-dimensional model. We find that narrow ladder models accurately reproduce the quasi-one-dimensional excitations of the full three-dimensional model but predict only qualitatively whether excitations are localized around the wire or delocalized in the three-dimensional substrate.

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arXiv2016

Grand canonical Peierls transition in In/Si(111)

Starting from a Su-Schrieffer-Heeger-like model inferred from first-principles simulations, we show that the metal-insulator transition in In/Si(111) is a first-order grand canonical Peierls transition in which the substrate acts as an electron reservoir for the wires. This model explains naturally the existence of a metastable metallic phase over a wide temperature range below the critical temperature and the sensitivity of the transition to doping. Raman scattering experiments corroborate the softening of the two Peierls deformation modes close to the transition.

cond-mat.mes-hall↗

arXiv2015

Matrix-product-state method with a dynamical local basis optimization for bosonic systems out of equilibrium

We present a method for simulating the time evolution of one-dimensional correlated electron-phonon systems which combines the time-evolving block decimation algorithm with a dynamical optimization of the local basis. This approach can reduce the computational cost by orders of magnitude when boson fluctuations are large. The method is demonstrated on the nonequilibrium Holstein polaron by comparison with exact simulations in a limited functional space and on the scattering of an electronic wave packet by local phonon modes. Our study of the scattering problem reveals a rich physics including transient self-trapping and dissipation.

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arXiv2015

Ground-state and spectral properties of an asymmetric Hubbard ladder

We investigate a ladder system with two inequivalent legs, namely a Hubbard chain and a one-dimensional electron gas. Analytical approximations, the density matrix renormalization group method, and continuous-time quantum Monte Carlo simulations are used to determine ground-state properties, gaps, and spectral functions of this system at half-filling. Evidence for the existence of four different phases as a function of the Hubbard interaction and the rung hopping is presented. First, a Luttinger liquid exists at very weak interchain hopping. Second, a Kondo-Mott insulator with spin and charge gaps induced by an effective rung exchange coupling is found at moderate interchain hopping or strong Hubbard interaction. Third, a spin-gapped paramagnetic Mott insulator with incommensurate excitations and pairing of doped charges is observed at intermediate values of the rung hopping and the interaction. Fourth, the usual correlated band insulator is recovered for large rung hopping. We show that the wavenumbers of the lowest single-particle excitations are different in each insulating phase. In particular, the three gapped phases exhibit markedly different spectral functions. We discuss the relevance of asymmetric two-leg ladder systems as models for atomic wires deposited on a substrate.

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arXiv2014

Comparison of computer-algebra strong-coupling perturbation theory and dynamical mean-field theory for the Mott-Hubbard insulator in high dimensions

We present a large-scale combinatorial-diagrammatic computation of high-order contributions to the strong-coupling Kato-Takahashi perturbation series for the Hubbard model in high dimensions. The ground-state energy of the Mott-insulating phase is determined exactly up to the 15-th order in 1/U. The perturbation expansion is extrapolated to infinite order and the critical behavior is determined using the Domb-Sykes method. We compare the perturbative results with two dynamical mean-field theory (DMFT) calculations using a quantum Monte Carlo method and a density-matrix renormalization group method as impurity solvers. The comparison demonstrates the excellent agreement and accuracy of both extrapolated strong-coupling perturbation theory and quantum Monte Carlo based DMFT, even close to the critical coupling where the Mott insulator becomes unstable.

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