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arXiv:cond-mat/9712089 · Physical Review Letters

Spectral Analysis of Correlated One-Dimensional Systems with Impurities

Stephan Haas

Published May 4, 1998• 3 citations
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Abstract

An averaging procedure is proposed to account for spectral features of correlated one-dimensional systems in the presence of nonmagnetic impurities. The dynamical spin structure factor for a corresponding random ensemble of Heisenberg chain segments is calculated by exact numerical diagonalization. It is shown that a few-mode approximation is sufficient to describe the numerical results. By examination of the disorder-induced pseudogap, the loss of spectral weight, and the discrete peak structures due to smallest-cluster contributions, the underlying impurity distribution function can be determined.

DOI
10.1103/physrevlett.80.4052

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•Jan 1, 2013•3 citations
An averaging procedure is proposed to account for spectral features of correlated one-dimensional systems in the presence of nonmagnetic impurities. The dynamical spin structure factor for a corresponding random ensemble of Heisenberg chain segments is calculated by exact numerical diagonalization. It is shown that a few-mode approximation is sufficient to describe the numerical results. By examination of the disorder-induced pseudogap, the loss of spectral weight, and the discrete peak structures due to smallest-cluster contributions, the underlying impurity distribution function can be determined.
The effects of impurities in spin-1/2 Heisenberg chains have recently experienced a renewed interest due to experimental realizations in solid state systems and ultracold gases. Nonmagnetic impurities lead to effectively isolated finite chain segments with a discrete spectrum and characteristic correlations, which have a distinct effect on the dynamic structure factor. Using bosonization and the numerical density matrix renormalization group, we provide detailed quantitative predictions for the momentum- and energy-resolved structure factor in doped systems. Due to the impurities, spectral weight is shifted away from the antiferromagnetic wave vector $k=\ensuremath{\pi}$ into regions which normally have no spectral weight in the thermodynamic limit. The effect can be quantitatively described in terms of scaling functions, which are derived from a recurrence relation based on bosonization.
In the framework of the exactly solvable model, using nonperturbative methods, the temperature and magnetic field behavior of the NMR relaxation rate (and low-energy dynamical structure factor) for the antiferromagnetic Heisenberg spin-1/2 chain with magnetic impurities is calculated. For a single magnetic impurity, totally screened at low temperatures by spinons of the chain, the critical exponents, which determine the low-temperature and magnetic field behavior, get renormalized. For the finite concentration of impurities with the random distribution of the impurity-chain coupling the weak disorder in the distribution does not produce essential changes to the dynamical structure factor. Contrary, the strong disorder yields drastically different behavior of the low-energy dynamical characteristics, comparing to the homogeneous chain. Our results are generic, and they qualitatively agree in limiting cases with the results of perturbative calculations for disordered spin chains and with the data of experiments on quasi-one-dimensional spin compounds.
The spectral and thermodynamic response of segmented quantum spin chains is analyzed using a combination of numerical techniques and finite-size scaling arguments. Various distributions of segment lengths are considered, including the two extreme cases of quenched and annealed averages. As the impurity concentration is increased, it is found that (i) the integrated spectral weight is rapidly reduced, (ii) a pseudogap feature opens up at small frequencies, and (iii) at larger frequencies a discrete peak structure emerges, dominated by the contributions of the smallest cluster segments. The corresponding low-temperature thermodynamic response has a divergent contribution due to the odd-site clusters and a subdominant exponentially activated component due to the even-site segments whose finite-size gap is responsible for the spectral weight suppression at small frequencies. Based on simple scaling arguments, approximate low-temperature expressions are derived for the uniform susceptibility and the heat capacity. These are shown to be in good agreement with numerical solutions of the Bethe ansatz equations for ensembles of open-end chains.
Magnetic impurities coupled antiferromagnetically to a one-dimensional Heisenberg model are studied by numerical diagonalization of chains of finite clusters. By calculating the binding energy and the correlation function, it is shown that a local singlet develops around each impurity. This holds true for systems with a single impurity, with two impurities, and for impurities forming a lattice. The local character of the singlet is found to be little affected by the presence of other impurity spins. A small effective interaction is found between a pair of impurity spins, which oscillates depending on impurity distances. For impurity lattices, the energy spectrum shows a gap which is found to be much smaller than the binding energy per impurity if the coupling constants are small. For larger coupling constants, it increases to the same order of magnitude as the binding energy, indicating that a local singlet is broken to create excited states. Impurity lattices with ferromagnetic couplings are also studied and their connection to the Haldane problem is discussed.
We investigate the spectral function of Bloch states in a one-dimensional tight-binding non-interacting chain with two different models of static correlated disorder, at zero temperature. We report numerical calculations of the single-particle spectral function based on the Kernel polynomial method, which has an [Formula: see text] computational complexity. These results are then confirmed by analytical calculations, where precise conditions were obtained for the appearance of a classical limit in a single-band lattice system. Spatial correlations in the disordered potential give rise to non-perturbative spectral functions shaped as the probability distribution of the random on-site energies, even at low disorder strengths. In the case of disordered potentials with an algebraic power-spectrum, [Formula: see text] [Formula: see text], we show that the spectral function is not self-averaging for [Formula: see text].
The focus of this thesis is set on the calculation of spectral functions for low-dimensional quantum systems. At first the quantum many-body problem is introduced and the related spectral functions of interest are defined. In a next step the applied numerical algorithms are presented: Exact diagonalization & Lanczos algorithm, the numerical renormalization group (NRG) and the density matrix renormalization group (DMRG) in the formulation of matrix product states (MPS). The main focus is set on the calculation of spectral functions with these algorithms. In particular for the DMRG a new algorithm is presented which combines the Lanczos algorithm with matrix product states. The presented algorithms are applied to different problems. The first system denotes a copper crystal with magnetic (cobalt/iron) impurities. These materials are known Kondo-systems, i.e. they show an untypical increase in the resistivity with decreasing temperature. At low temperatures local moments will develop, which will be screened from the surrounding conduction band electrons. The ground state of the system is a long-range strongly correlated many-body state between conduction band electrons and local moments. In the singleparticle impurity spectral function a so-called Kondo resonance at the Fermi energy is formed below the Kondo temperature. In scanning tunneling microscope measurements the spectral function at the surface - the so-called local density of states - of the copper crystals with buried impurities in varying depth was measured. The goal of this study is to verify the existence of long-range Kondo signatures via a comparison of the spectral functions for impurities with different depth below the surface. Therefore in this work numerical simulations are used to calculate the local density of states at the surface. The single impurity Anderson model (SIAM) is applied which shows the Kondo resonance in the impurity spectral function. In order to calculate the local density of states at the surface of the copper crystal the equations of motion of the SIAM and the Dyson equation are used and then solved by a combination of numerical renormalization group and band structure calculations of the copper crystal (linear combination of atomic orbitals). The simulation for impurities in different depth below the surface and the experimental data are in very good agreement and hence support the measurement of a long-range Kondo signature. Furthermore the simulations allow to determine the Kondo temperature of a single impurity. The focus of the second part is set on the one-dimensional Heisenberg model. The spectral function of interest is here the dynamic spin structure factor. The newly developed MPS-Lanczos algorithm within the DMRG is used to calculate the dynamic spin structure factor. The results are compared to analytic results from the Bethe ansatz. In the end the new algorithm is discussed in respect to existing methods within the DMRG to calculate spectral functions.