arXiv subjects

R. M. Noack

Publications and source records attributed to R. M. Noack.

At least 37 records · Page 2Linked to original sources

arXiv2006

Condensation of magnons and spinons in a frustrated ladder

Motivated by the ever-increasing experimental effort devoted to the properties of frustrated quantum magnets in a magnetic field, we present a careful and detailed theoretical analysis of a one-dimensional version of this problem, a frustrated ladder with a magnetization plateau at m=1/2. We show that even for purely isotropic Heisenberg interactions, the magnetization curve exhibits a rather complex behavior that can be fully accounted for in terms of simple elementary excitations. The introduction of anisotropic interactions (e.g., Dzyaloshinskii-Moriya interactions) modifies significantly the picture and reveals an essential difference between integer and fractional plateaux. In particular, anisotropic interactions generically open a gap in the region between the plateaux, but we show that this gap closes upon entering fractional plateaux. All of these conclusions, based on analytical arguments, are supported by extensive Density Matrix Renormalization Group calculations.

cond-mat.str-el↗

arXiv2006

Creation and destruction of a spin gap in weakly coupled quarter-filled ladders

We investigate weakly coupled quarter-filled ladders with model parameters relevant for NaV_2O_5 using density-matrix renormalization group calculations on an extended Hubbard model coupled to the lattice. NaV2O5 exhibits super-antiferroelectric charge order with a zigzag pattern on each ladder. We show that this order, with a periodicity of four ladders, causes a spin dimerization along the ladder and a corresponding spin gap of the same magnitude as that observed experimentally. The spin gap is destroyed again at large charge order due to a restructuring of the spins. An analysis of an effective spin model predicts a re-creation of the gap by inter-ladder singlets when the charge order increases further.

cond-mat.str-el↗

arXiv2005

Ferromagnetic polarons in the one-dimensional ferromagnetic Kondo model with quantum mechanical S=3/2 core spins

We present an extensive numerical study of the ferromagnetic Kondo lattice model with quantum mechanical S=3/2 core spins. We treat one orbital per site in one dimension using the density matrix renormalization group and include on-site Coulomb repulsion between the electrons. We examine parameters relevant to manganites, treating the range of low to intermediate doping, 0<x<0.5. In particular, we investigate whether quantum fluctuations favor phase separation over the ferromagnetic polarons observed in a model with classical core spins. We obtain very good agreement of the quantum model with previous results for the classical model, finding separated polarons which are repulsive at short distance for finite t_2g superexchange J'. Taking on-site Coulomb repulsion into account, we observe phase separation for small but finite superexchange J', while for larger J' polarons are favored in accordance with simple energy considerations previously applied to classical spins. We discuss the interpretation of compressibilities and present a phase diagram with respect to doping and the t_2g superexchange parameter J' with and without Coulomb repulsion.

cond-mat.str-el↗

arXiv2005

Frustrated three-leg spin tubes: from spin 1/2 with chirality to spin 3/2

Motivated by the recent discovery of the spin tube [(CuCl$_2$tachH)$_3$Cl]Cl$_2$, we investigate the properties of a frustrated three-leg spin tube with antiferromagnetic intra-ring and inter-ring couplings. We pay special attention to the evolution of the properties from weak to strong inter-ring coupling and show on the basis of extensive density matrix renormalization group and exact diagonalization calculations that the system undergoes a first-order phase transition between a dimerized gapped phase at weak coupling that can be described by the usual spin-chirality model and a gapless critical phase at strong coupling that can be described by an effective spin-3/2 model. We also show that there is a magnetization plateau at 1/3 in the gapped phase and slightly beyond. The implications for [(CuCl$_2$tachH)$_3$Cl]Cl$_2$ are discussed, with the conclusion that this system behaves essentially as a spin-3/2 chain.

cond-mat.str-el↗

arXiv2005

Measuring orbital interaction using quantum information theory

Quantum information theory gives rise to a straightforward definition of the interaction of electrons $I_{p,q}$ in two orbitals $p$, $q$ for a given many-body wave function. A convenient way to calculate the von Neumann entropies needed is presented in this work, and the orbital interaction $I_{p,q}$ is successfully tested for different types of chemical bonds. As an example of an application of $I_{p,q}$ beyond the interpretation of wave functions, $I_{p,q}$ is then used to investigate the ordering problem in the density-matrix renormalization group.

cond-mat.str-el↗

arXiv2005

Charge order induced by electron-lattice interaction in NaV2O5

We present Density Matrix Renormalization Group calculations of the ground-state properties of quarter-filled ladders including static electron-lattice coupling. Isolated ladders and two coupled ladders are considered, with model parameters obtained from band-structure calculations for $α^\prime$-NaV$_2$O$_5$. The relevant Holstein coupling to the lattice causes static out-of-plane lattice distortions, which appear concurrently with a charge-ordered state and which exhibit the same zigzag pattern observed in experiments. The inclusion of electron-lattice coupling drastically reduces the critical nearest-neighbor Coulomb repulsion $V_c$ needed to obtain the charge-ordered state. No spin gap is present in the ordered phase. The charge ordering is driven by the Coulomb repulsion and the electron-lattice interaction. With electron-lattice interaction, coupling two ladders has virtually no effect on $V_c$ or on the characteristics of the charge-ordered phase. At $V=0.46\eV$, a value consistent with previous estimates, the lattice distortion, charge gap, charge order parameter, and the effective spin coupling are in good agreement with experimental data for NaV$_2$O_5$.

cond-mat.str-el↗

arXiv2005

Phase diagram of the one-dimensional, two-channel Kondo lattice model

Employing the density matrix renormalization group method and strong-coupling perturbation theory, we study the phase diagram of the SU(2)xSU(2) Kondo lattice model in one dimension. We show that, at quarter filling, the system can exist in two phases depending on the coupling strength. The weak-coupling phase is dominated by RKKY exchange correlations while the strong-coupling phase is characterized by strong antiferromagnetic correlations of the channel degree of freedom. These two phases are separated by a quantum critical point. For conduction-band fillings of less than one quarter, we find a paramagnetic metallic phase at weak coupling and a ferromagnetic phase at moderate to strong coupling.

cond-mat.str-el↗

arXiv2004

The ALPS project: open source software for strongly correlated systems

We present the ALPS (Algorithms and Libraries for Physics Simulations) project, an international open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models such as quantum magnets, lattice bosons, and strongly correlated fermion systems. Development is centered on common XML and binary data formats, on libraries to simplify and speed up code development, and on full-featured simulation programs. The programs enable non-experts to start carrying out numerical simulations by providing basic implementations of the important algorithms for quantum lattice models: classical and quantum Monte Carlo (QMC) using non-local updates, extended ensemble simulations, exact and full diagonalization (ED), as well as the density matrix renormalization group (DMRG). The software is available from our web server at http://alps.comp-phys.org.

cond-mat.str-el↗

arXiv2003

Quantum critical behavior of the one-dimensional ionic Hubbard model

We study the zero-temperature phase diagram of the half-filled one-dimensional ionic Hubbard model. This model is governed by the interplay of the on-site Coulomb repulsion and an alternating one-particle potential. Various many-body energy gaps, the charge-density-wave and bond-order parameters, the electric as well as the bond-order susceptibilities, and the density-density correlation function are calculated using the density-matrix renormalization group method. In order to obtain a comprehensive picture, we investigate systems with open as well as periodic boundary conditions and study the physical properties in different sectors of the phase diagram. A careful finite-size scaling analysis leads to results which give strong evidence in favor of a scenario with two quantum critical points and an intermediate spontaneously dimerized phase. Our results indicate that the phase transitions are continuous. Using a scaling ansatz we are able to read off critical exponents at the first critical point. In contrast to a bosonization approach, we do not find Ising critical exponents. We show that the low-energy physics of the strong coupling phase can only partly be understood in terms of the strong coupling behavior of the ordinary Hubbard model.

cond-mat.str-el↗

arXiv2000

Phase diagram of the quarter-filled extended Hubbard model on a two-leg ladder

We investigate the ground-state phase diagram of the quarter-filled Hubbard ladder with nearest-neighbor Coulomb repulsion V using the Density Matrix Renormalization Group technique. The ground-state is homogeneous at small V, a ``checkerboard'' charge--ordered insulator at large V and not too small on-site Coulomb repulsion U, and is phase-separated for moderate or large V and small U. The zero-temperature transition between the homogeneous and the charge-ordered phase is found to be second order. In both the homogeneous and the charge-ordered phases the existence of a spin gap mainly depends on the ratio of interchain to intrachain hopping. In the second part of the paper, we construct an effective Hamiltonian for the spin degrees of freedom in the strong-coupling charge-ordered regime which maps the system onto a frustrated spin chain. The opening of a spin gap is thus connected with spontaneous dimerization.

cond-mat.str-el↗

arXiv2000

Dielectric catastrophe at the Mott transition

We study the Mott transition as a function of interaction strength in the half-filled Hubbard chain with next-nearest-neighbor hopping t' by calculating the response to an external electric field using the Density Matrix Renormalization Group. The electric susceptibility chi diverges when approaching the critical point from the insulating side. We show that the correlation length xi characterizing this transition is directly proportional to fluctuations of the polarization and that chi ~ xi^2. The critical behavior shows that the transition is infinite-order for all t', whether or not a spin gap is present, and that hyperscaling holds.

cond-mat.str-el↗

arXiv2000

Ferromagnetism and phase separation in one-dimensional d-p and periodic Anderson models

Using the Density Matrix Renormalization Group, we study metallic ferromagnetism in a one-dimensional copper-oxide model which contains one oxygen p-orbital and one copper d-orbital. The parameters for the d-p model can be chosen so that it is similar to the one-dimensional periodic Anderson model. For these parameters, we compare the ground-state phase diagram with that of the Anderson model and find a ferromagnetic region analogous to one found in the Anderson model, but which is pushed to somewhat higher densities and interaction strengths. In both models, we find a region within the ferromagnetic phase in which phase separation between a localized ferromagnetic domain and a weakly antiferromagnetic regime occurs. We then choose a set of parameter values appropriate for copper-oxide materials and explore the ground-state phase diagram as a function of the oxygen-oxygen hopping strength and the electron density. We find three disconnected regions of metallic ferromagnetism and give physical pictures of the three different mechanisms for ferromagnetism in these phases.

cond-mat.str-el↗

arXiv1999

Charge-order transition in the extended Hubbard model on a two-leg ladder

We investigate the charge-order transition at zero temperature in a two-leg Hubbard ladder with additional nearest-neighbor Coulomb repulsion V using the Density Matrix Renormalization Group technique. We consider electron densities between quarter and half filling. For quarter filling and U=8t, we find evidence for a continuous phase transition between a homogeneous state at small V and a broken-symmetry state with "checkerboard" [wavevector Q=(pi,pi)] charge order at large V. This transition to a checkerboard charge-ordered state remains present at all larger fillings, but becomes discontinuous at sufficiently large filling. We discuss the influence of U/t on the transition and estimate the position of the tricritical points.

cond-mat↗

arXiv1999

Phase diagram of the half-filled Hubbard chain with next-nearest-neighbor hopping

We investigate the ground-state phase diagram of the half-filled one-dimensional Hubbard model with next-nearest-neighbor hopping using the Density-Matrix Renormalization Group technique as well as an unrestricted Hartree-Fock approximation. We find commensurate and incommensurate disordered magnetic insulating phases and a spin-gapped metallic phase in addition to the one-dimensional Heisenberg phase. At large on-site Coulomb repulsion $U$, we make contact with the phase diagram of the frustrated Heisenberg chain, which has spin-gapped phases for sufficiently large frustration. For weak $U$, sufficiently large next-nearest-neighbor hopping $t_2$ leads to a band structure with four Fermi points rather than two, producing a spin-gapped metallic phase. As $U$ is increased in this regime, the system undergoes a Mott-Hubbard transition to a frustrated antiferromagnetic insulator.

cond-mat.str-el↗

arXiv1999

The Density Matrix Renormalization Group applied to single-particle Quantum Mechanics

A simplified version of White's Density Matrix Renormalization Group (DMRG) algorithm has been used to find the ground state of the free particle on a tight-binding lattice. We generalize this algorithm to treat the tight-binding particle in an arbitrary potential and to find excited states. We thereby solve a discretized version of the single-particle Schrödinger equation, which we can then take to the continuum limit. This allows us to obtain very accurate results for the lowest energy levels of the quantum harmonic oscillator, anharmonic oscillator and double-well potential. We compare the DMRG results thus obtained with those achieved by other methods.

cond-mat.str-el↗

arXiv1999

Mott-Hubbard transition in infinite dimensions

We calculate the zero-temperature gap and quasiparticle weight of the half-filled Hubbard model with a random dispersion relation. After extrapolation to the thermodynamic limit, we obtain reliable bounds on these quantities for the Hubbard model in infinite dimensions. Our data indicate that the Mott-Hubbard transition is continuous, i.e., that the quasiparticle weight becomes zero at the same critical interaction strength at which the gap opens.

cond-mat.str-el↗

arXiv1998

Dynamical properties of two doped, coupled Hubbard chains

Using quantum Monte Carlo (QMC) simulations combined with Maximum Entropy analytic continuation as well as analytical methods, we examine the one- and two-particle dynamical properties of the Hubbard model on two coupled chains at small doping. The behavior of the single-particle spectral weight $A({\bf k},ω)$ as a function of hopping anisotropy $t_\perp/t$ at intermediate interaction strength is dominated by the transition from one-band behavior at large $t_\perp/t$ to two-band behavior at small $t_\perp/t$, although interaction effects such as band-narrowing, a shift of spectral weight to higher energies in the unoccupied antibonding band and reflected structures due to short-range antiferromagnetic correlations are also present. A single-particle gap is resolved in the intermediate $t_\perp/t$ Luther-Emery phase using Density Matrix Renormalization Group calculations. The dynamical spin and charge susceptibilities show features of the expected bonding-band Luttinger liquid behavior, as well as higher-energy features due to local excitations between the chains at large $t_\perp/t$, and evolve towards the behavior of two uncoupled chains as $t_\perp/t$ is reduced. For the one hole, large $t_\perp/t$ case, we make a detailed comparison between the QMC data and an approximation based on local rung states. At isotropic coupling and somewhat larger doping, we find that the dispersion of the single-particle bands is essentially unrenormalized from that of the noninteracting system, and that the spin and charge response functions have features also seen in random-phase-approximation calculations.

cond-mat.str-el↗

arXiv1998

Friedel Oscillations in the Open Hubbard Chain

Using the Density Matrix Renormalization Group (DMRG), we calculate critical exponents for the one-dimensional Hubbard model with open boundary conditions with and without additional boundary potentials at both ends. A direct comparison with open boundary condition Bethe Ansatz calculations provides a good check for the DMRG calculations on large system sizes. On the other hand, the DMRG calculations provide an independent check of the predictions of Conformal Field Theory, which are needed to obtain the critical exponents from the Bethe Ansatz. From Bethe Ansatz we predict the behaviour of the 1/L-corrected mean value of the Friedel oscillations (for the density and the magnetization) and the characteristic wave vectors, and show numerically that these conjectures are fulfilled with and without boundary potentials. The quality of the numerical results allows us to determine, for the first time, the behaviour of the coefficients of the Friedel oscillations as a function of the the Hubbard interaction.

cond-mat.str-el↗