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Molecular Physics

Alternant spin waves in the Heisenberg antiferromagnet

Douglas B. Abraham, Alan McLachlan

Published Jan 1, 1967• 5 citations
Publisher

Abstract

Wave functions are calculated for the ground state and low-lying excited states of a linear antiferromagnetic chain of N spins S = 1/2 with alternate strong and weak exchange integrals, using the Fermi operator method (N is even). There are two degenerate ground states with alternating spin distributions, formed by taking a Hartree-Fock state vector composed of ‘alternant spin waves’ with different amplitudes on the two sub-lattices. The normal Hartree-Fock state is unstable and collapses into one or other alternating state. One of these is equivalent to the pseudo-spin ground state of Soos as well as the wave functions used by Ruijgrok and Rodriguez, and Oguchi. The other is derived by the time-reversal transformation or by a translation of the regular chain, and is asymptotically orthogonal to the first when N is large. New states are constructed which have the full translational symmetry of the Hamiltonian, and there is a doubling of the low-lying spectrum of states in which the excitation density is of order 1/N, as compared with Soos' theory. This affects the magnetic susceptibility since the higher states are not doubled and do not remain orthogonal.

DOI
10.1080/00268976700101551

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•Jan 1, 1999•0 citations
Wave functions are calculated for the ground state and low-lying excited states of a linear antiferromagnetic chain of N spins S = 1/2 with alternate strong and weak exchange integrals, using the Fermi operator method (N is even). There are two degenerate ground states with alternating spin distributions, formed by taking a Hartree-Fock state vector composed of ‘alternant spin waves’ with different amplitudes on the two sub-lattices. The normal Hartree-Fock state is unstable and collapses into one or other alternating state. One of these is equivalent to the pseudo-spin ground state of Soos as well as the wave functions used by Ruijgrok and Rodriguez, and Oguchi. The other is derived by the time-reversal transformation or by a translation of the regular chain, and is asymptotically orthogonal to the first when N is large. New states are constructed which have the full translational symmetry of the Hamiltonian, and there is a doubling of the low-lying spectrum of states in which the excitation density is of order 1/N, as compared with Soos' theory. This affects the magnetic susceptibility since the higher states are not doubled and do not remain orthogonal.
The linear, spin-12\frac{1}{2}21​, alternating Heisenberg chain has attracted theoretical and experimental attention from physical chemists for about two decades, particularly in relation to spin exciton theory and the properties of linear, exchange-coupled free radicals. The model is somewhat unfamiliar to physicists but has become of increasing interest recently, primarily because of its relation to spin-Peierls transition systems. A striking feature of this model is that it has so far proved resistant to any form of analytic attack. Existing theories are therefore all approximate, and are not in agreement with one another. In particular, there is disagreement about the existence of an energy gap in the excitation spectrum for nonzero alternation, such a gap being crucial to spin-Peierls theory and spin exciton theory. In this paper we employ the method which has so far proved more reliable than any other approximate technique, namely the method of extrapolating exact finite-chain calculations to the thermodynamic limit. Our study is an extension of earlier work in this direction, and focuses on the nature of the ground state and on low-lying excitations in general, and the existence and properties of the gap in particular. We introduce the features of the linear alternating antiferromagnet through an initial description of the spin-Peierls transition and with brief reference to organic free radicals and spin exciton theory. This is followed by a survey of existing approximate theories. Features of the excitation spectrum are discussed and finite-chain extrapolations for the ground-state energy and energy gap as a function of alternation are presented. Comparisons are made with similar procedures performed on exactly solvable models, as a test of the expected accuracy of the extrapolations. Excitation spectra for a variety of other alternating models, classical and quantum, are calculated and surveyed comparatively. An unusual variety of behavior is observed, with striking differences between quantum and classical systems. Finally, a detailed comparison is made between our results and those of other approximate methods, including the new quantum renormalization-group approach. Particular attention is paid to values for the T=0T=0T=0 spin-Peierls critical exponents.
In terms of spinless fermions and spin waves, we describe magnetic properties of a spin-1/2 ferromagnetic– antiferromagnetic bond-alternating chain which behaves as a Haldane-gap antiferromagnet. On one hand, we employ the Jordan–Wigner transformation and treat the fermionic Hamiltonian within the Hartree–Fock approximation. On the other hand, we employ the Holstein– Primakoff transformation and modify the conventional spin-wave theory so as to restore the sublattice symmetry. We calculate the excitation gap, the specific heat, the magnetic susceptibility, magnetization curves, and the nuclear spin-lattice relaxation rate with varying bond alternation. These schemes are further applied to a bond-alternating tetramerized chain which behaves as a ferrimagnet. The fermionic language is particularly stressed as a useful tool to investigate one-dimensional spin-gapped antiferromagnets, while the bosonic one works better for ferrimagnets.
In terms of spinless fermions and spin waves, we describe the magnetic properties of a spin-1/2 ferromagnetic-antiferromagnetic bond-alternating chain which behaves as a Haldane-gap antiferromagnet. On the one hand, we employ the Jordan–Wigner transformation and treat the fermionic Hamiltonian within the Hartree–Fock approximation. On the other hand, we employ the Holstein–Primakoff transformation and modify the conventional spin-wave theory so as to restore the sublattice symmetry. We calculate the excitation gap, the specific heat, the magnetic susceptibility, magnetization curves, and the nuclear spin-lattice relaxation rate with varying bond alternation. These schemes are further applied to a bond-alternating tetramerized chain which behaves as a ferrimagnet. The fermionic language is particularly stressed as a useful tool for investigating one-dimensional spin-gapped antiferromagnets, while the bosonic one works better for ferrimagnets.
By the Green’s function method, where spin operators are transformed to fermion operators, an antiferromagnetic Heisenberg chain system has been investigated within the Hartree-Fock approximation. The static correlation ≪SzkSz-k> cannot be reduced to the Ornstein-Zernike form and has no singularity at k=π. The absorption function χzz’’(k,ω) cannot be expressed by the δ-function-like spectrum even at 0°K, but rather by a narrow diffused one, which is due to the two-magnon process. The present dispersion relation has a gap at k=π for T=0°K. The second order phase transition, then, may not occur in the linear chain. The results obtained are discussed comparing with those in the X-Y model and experimental data on TMMC.
The XXZ spin-1/2 Hamiltonian in the linear chain is exactly transformed into a model where the local degrees of freedom are domain walls between opposite antiferromagnetic domains. The ground state of the new Hamiltonian is studied with the Hartree-Fock approximation. This approximation is shown to become exact in the XY and extreme antiferromagnetic limits, with excellent results in between. Known results concerning the existence or nonexistence of long-range order and gap in the excitation spectrum are reproduced by our solution. Good quantitative agreement with representative properties of the exact solution is obtained. The domain-wall Hamiltonian is shown to be the natural framework for the understanding of the ground state and low-lying excited states of the XXZ system in the antiferromagnetic regime.
In the present work low energy excitations in various antiferromagnetic systems are investigated.The first part is devoted to the antiferromagnetic Heisenberg chain with two different alternating magnetic ions having spins S A and S B .The system can be characterised as a ferrimagnet with a long range ordered ground state.Linear spin wave theory (LSWT) leads to a qualitatively correct description of two excitation branches.The low energy spectrum contains ferromagnetic magnons which are discussed in the introductory chapter.The LSWT results are compared with the numerical data from exact diagonalisation for the case S A =1 and S B =1/2.In the second part of the thesis, the quantum phase transitions from the Néel phase to the Heisenberg phase and from the Néel phase to the Haldane phase for half-odd-integer spins S =1 /2, 3/2 and integer spins S =1 , 2, respectively, are studied in context of the Haldane conjecture.The models are analysed by means of high-order series expansions for the ground state properties and excitation energies.The expansion parameter is the anisotropy λ where the unperturbed case λ =0corresponds to the Ising model.For the integer-S systems the following scenario is obtained: The phase transitions from the Néel phase to the Haldane phase are determined by the condensation of the so-called spin zero defects (SZD) at finite anisotropy.These domain wall type excitations can be characterised as S z =0states embedded in the antiferromagnetic order.The critical exponents β of the order parameter and η of the correlation function are those of the two-dimensional Ising model.In contrast to the above scenario, the half-odd-integer S =1/2 chain undergoes the Kosterlitz-Thouless phase transition at the isotropic point.In the case of the S =3/2 chain the critical behaviour of the static structure factor S (zz) (π) is consistent with the exponentially divergent correlation length at the isotropic point.Finally, kink excitations of the S =1 /2 Heisenberg antiferromagnet chain with nearest and next nearest neighbour interactions (the zigzag chain) are investigated.Here a kink is defined as a free spin S =1 /2 mediating two dimerised ground states.The phase diagram of the zigzag chain contains the Majumdar-Ghosh model as well as the S =1/2 spin ladder and the S =1Heisenberg antiferromagnet.Starting from the Majumdar-Ghosh model, a two-kink variational wave function with S tot =1is constructed.The variational parameter is the characteristic distance between the two kinks.The variational wave function describes the low energy triplet excitation of the gapped zigzag chain in a qualitatively correct way.Within this approach, the elementary excitation of the spin ladder as well as the Haldane triplet of the S =1chain appears as a bound state of two kinks.The phase diagram of the zigzag chain contains the incommensurate phase where the wave vector of the lowest mode k 0 runs from k 0 =0to k 0 = π.At the qualitative level, this behaviour is correctly described by the variational approach.