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arXiv:math-ph/0306016

Low Temperature Results for the Heisenberg XXZ and XY Models

Joshua L Abbott

Published Jun 5, 2003• 1 citation
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Abstract

This thesis contains two results for the low temperature behavior of quantum spin systems. First, we present a lower bound for the spin-1 XXZ chain in finite volumes in terms of the gap of the two-site Hamiltonian. The estimate is derived by a method developed by Nachtergaele in (cond-mat/9410110) called the Martingale Method. Our bound relies on an assumption which we have, as yet, been unable to verify analytically in all cases. We present numerical evidence that strongly indicates our assumption is valid. The second result is a proof that the spin-1/2, d-dimensional XY model in the presence of an external magnetic field does not undergo a phase transition at low temperature, provided that the strength of the field is great enough. Using a contour expansion inspired by Kennedy, we show that the weights of contours satisfy a condition of Kotecky and Preiss which allows us to express the free energy of the system as a cluster expansion. As part of the setup we give a simple proof that the all-spin-up state is the unique ground state when the external magnetic field has strength at least 2d.

DOI
10.48550/arxiv.math-ph/0306016

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This thesis contains two results for the low temperature behavior of quantum spin systems. First, we present a lower bound for the spin-1 XXZ chain in finite volumes in terms of the gap of the two-site Hamiltonian. The estimate is derived by a method developed by Nachtergaele in (cond-mat/9410110) called the Martingale Method. Our bound relies on an assumption which we have, as yet, been unable to verify analytically in all cases. We present numerical evidence that strongly indicates our assumption is valid. The second result is a proof that the spin-1/2, d-dimensional XY model in the presence of an external magnetic field does not undergo a phase transition at low temperature, provided that the strength of the field is great enough. Using a contour expansion inspired by Kennedy, we show that the weights of contours satisfy a condition of Kotecky and Preiss which allows us to express the free energy of the system as a cluster expansion. As part of the setup we give a simple proof that the all-spin-up state is the unique ground state when the external magnetic field has strength at least 2d.
In this thesis the quantum Monte Carlo loop algorithm is applied to study the properties of correlation functions in low-dimensional quantum antiferromagnets. Two different types of lattice models are investigated. The first system is the quantum critical XXZ chain. The second class of models emerges when coupling the square lattice Heisenberg model to phonons. In case of the quantum critical XXZ chain, the loop algorithm is used to compute the two-point spin and dimer correlation functions at low temperatures. Starting from the well-known asymptotic expressions from conformal field theory for the decay of the correlations, the crossover from the finite-temperature to the ground state behavior is investigated. In addtion, the Monte Carlo data are used to extract numerical estimates for the correlation amplitudes. The deviations from asymptotic scaling at low finite temperatures and intermediate distances are examined. The results are also used to study the algebraic and logarithmic corrections in the ground state. The method is further applied to compute the low-temperature spin correlations of the square lattice Heisenberg model coupled to dispersionless Einstein phonons. Also, statically dimerized Heisenberg models in two dimensions are investigated. Here the quantum Monte Carlo technique is used to determine the specific pattern of dimerized bonds which has the largest gain in the magnetic energy. A direct comparison of ground state energies is only possible for a small number of dimerized systems. For this reason an alternative approach is developed, which allows to study a significantly larger class of models. Starting from a Landau expansion of the free energy, this amounts to a computation of specific structure factors of the dimer correlations of the uniform Heisenberg model. As a consequence, a Landau theory for the two-dimensional counterpart of the spin-Peierls transition is established. This adiabatic approach also applies to the Heisenberg model coupled to dispersive phonons. In this case the data for the dimer correlations are used to study the impact of the spin-phonon coupling on the phonon dispersion relations. In particular, the softening of phonon modes is investigated, which is relevant for experimental studies on substances with a quasi two-dimensional magnetic structure.
In this thesis we present three results about the ferromagnetic quantum XXZ model: 1) Existence of a spectral gap above all infinite-volume ground states in one dimension for any choice of spin S>1/2 (for S=1/2 this was already known); 2) Characterization of one-dimensional "droplet" states as ground states of the spin-1/2 model with up spin boundary fields; 3) An upper bound for the spectral gap above the spin-1/2 interface ground states in dimension two and higher. The upper bound vanishes as 1/R^2, where R is the linear size of the system. This thesis contains research performed in collboration with other authors: O. Bolina, P. Contucci, T. Koma, B. Nachtergaele.
This thesis is concerned with the numerical study of one-dimensional (1D) spin-1/2 quantum magnets and related method development. Its focus is on the calculation of dynamical spin correlation functions both at zero and finite temperature. This is motivated by the accessibility of dynamical quantities in experiments such as inelastic neutron scattering (INS) and electron spin resonance (ESR). The numerical methods used in this thesis are based on extensions of the density-matrix renormalization group (DMRG) and are formulated in the framework of matrix product states (MPS). While zero-temperature dynamical correlation functions are computed with existing MPS frequency-domain methods, an MPS frequency-domain approach for their calculation at finite temperature is developed in this thesis. The new method combines the Liouville-space formulation of the dynamics with a moment expansion of the dynamical correlation function. The majority of the results are obtained via MPS-based Chebyshev expansions. These numerical techniques are applied to two different model systems describing real materials. The first one is the material copper pyrimidine dinitrate (Cu-PM) which is modeled by a 1D spin-1/2 Heisenberg antiferromagnet with Dzyaloshinskii-Moriya interactions. The spin dynamics of this model is studied in an applied magnetic field and compared to ESR experiments. Zero-temperature calculations for momentum- and frequency-resolved dynamical quantities give direct access to the intensity of the elementary excitations and go beyond the low-energy description by the quantum sine-Gordon model. Thus, a deviation from the Lorentz invariant dispersion for the single-soliton resonance is found. The presence of the strongest boundary bound state previously predicted from a boundary sine-Gordon field theory is confirmed, while composite boundary-bulk excitations have too low intensities to be found in the numerical results. At finite temperature, there is a temperature-induced crossover of the soliton. Moreover, additional temperature effects such as interbreather transitions emerge, which is confirmed by accompanying ESR experiments on Cu-PM over a wide range of the applied field strength. The second system studied in this thesis is the compound BaCu2_22​V2_22​O8_88​. It is shown that the magnetic properties of this quasi-1D material can be described by a strongly alternating antiferromagnetic-ferromagnetic spin-1/2 Heisenberg chain. As found for other dimerized systems, the strong correlations in BaCu2_22​V2_22​O8_88​ persist even at elevated temperatures. Moreover, these correlations lead to an asymmetric lineshape broadening of the magnetic excitations at finite temperature. Upon raising the temperature, an increasingly asymmetric lineshape is observed in high-resolution INS experiments for BaCu2_22​V2_22​O8_88​. In this thesis, the lineshape is calculated by the MPS finite-temperature method developed as a part of this work. Comparing these results to the INS data and the lineshape obtained by a diagrammatic approach, excellent agreement is found over a broad temperature range. This demonstrates that coherent quantum behavior persists at elevated temperatures in BaCu2_22​V2_22​O8_88​ and that it can be predicted quantitatively.
Nearest neighbour spin-pair correlations for the S = 1/2 Ising-like and XY-like system of a linear chain and for the XY-like system of a square lattice are obtained as a function of temperature by the second-order Green's function method. The transverse correlation and the specific heat for the XY model of a linear chain are in good agreement with rigorous results except for quite low temperatures. The longitudinal correlation for the XY model of a square lattice is given by -0.07311 in the ground state in fair agreement with -0.076 ±0.002 by the finite lattice method and with -0.0714 by the variational method. For the XY-like system of a square lattice the longitudinal nearest neighbour correlation in the ground state becomes always negative. The possibility of a transition of a certain kind is predicted near the Heisenberg limit for a square lattice but not for a linear chain.
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We have numerically studied the thermodynamic properties of the spin 12\frac{1}{2}21​ XXZXXZXXZ chain in the presence of a transverse (noncommuting) magnetic field. The thermal, field dependence of specific heat and correlation functions for chains up to 20 sites has been calculated. The area where the specific heat decays exponentially is considered as a measure of the energy gap. We have also obtained the exchange interaction between chains in a bulk material using the random phase approximation and derived the phase diagram of the three-dimensional material with this approximation. The behavior of the structure factor at different momenta verifies the antiferromagnetic long-range order in the yyy direction for the three-dimensional case. Moreover, we have concluded that the low temperature Lanczos results [M. Aichhorn et al., Phys. Rev. B 67, 161103(R) (2003)] are more accurate for low temperatures and closer to the full diagonalization ones than the results of finite temperature Lanczos method [J. Jaklic and P. Prelovsek, Phys. Rev. B 49, 5065 (1994)].