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International Journal of Quantum Chemistry

Diagrammatic representation of the two-spin correlation function for the generalized heisenberg model

Eugene Stanley, M. Howard Lee

Published Jun 18, 2009• 3 citations
Publisher

Abstract

We consider a “generalized Heisenberg model”, with a Hamiltonian given by ℋ︁(D) = –JΣij S(D)j, where the quantities Si are isotropically-interacting D-dimensional classical spins and the summation is restricted to nearest-neighbor pairs of sites <i,j>. Thus when D = 1, 2, and 3, this model reduces to the S = 1/2 Ising, plane rotator, and classical Heisenberg models which are useful for describing phase transitions in, respectively, liquid-gas systems, Bose fluids, and magnetic materials. Unfortunately this Hamiltonian is exactly soluble only in the limit D → ∞, in which case the solution corresponds to the spherical model of Berlin and Kac. For finite D, we must consider approximation procedures in order to obtain any useful information. In this paper we develop a diagrammatic representation, valid for arbitrary D, for successive terms in the high-temperature expansions of the free energy and the spin-spin correlation function—from which we can obtain series expansions for all the thermodynamic properties of the system.

DOI
10.1002/qua.560050744

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We consider a “generalized Heisenberg model”, with a Hamiltonian given by ℋ︁(D) = –JΣij S(D)j, where the quantities Si are isotropically-interacting D-dimensional classical spins and the summation is restricted to nearest-neighbor pairs of sites <i,j>. Thus when D = 1, 2, and 3, this model reduces to the S = 1/2 Ising, plane rotator, and classical Heisenberg models which are useful for describing phase transitions in, respectively, liquid-gas systems, Bose fluids, and magnetic materials. Unfortunately this Hamiltonian is exactly soluble only in the limit D → ∞, in which case the solution corresponds to the spherical model of Berlin and Kac. For finite D, we must consider approximation procedures in order to obtain any useful information. In this paper we develop a diagrammatic representation, valid for arbitrary D, for successive terms in the high-temperature expansions of the free energy and the spin-spin correlation function—from which we can obtain series expansions for all the thermodynamic properties of the system.
A model Hamiltonian H=−JΣ(ij)Si·Sj is considered, where Si are isotropically interacting D-dimensional classical spins. Thus the S=½ Ising, classical planar, and classical Heisenberg models are obtained if D=1, 2, and 3, respectively; moreover, as D→∞, the free energy corresponding to H approaches the free energy of the exactly-soluble spherical model of Berlin and Kac. H can also be solved exactly providing the lattice dimensionality d=1. For lattices of higher dimensionality, we must resort to approximation techniques; hence we calculate high-temperature expansions for arbitrary D and d of the susceptibility, internal energy (specific heat), and the second moment. (With a few exceptions, such expansions have been available in the past only for D=1, 3 and d=1–3.) Somewhat smoother series to facilitate more reliable extrapolation are then obtained by re-expanding all of the series in terms of the nearest-neighbor spin correlation function for a one-dimensional lattice. We then study the dependence on spin and lattice dimensionality of the critical temperatures Tc(D, d) and the critical exponents γ(D, d) [(χ∼(T-Tc)−γ], α(D, d) [C∼(T-Tc)−α], ν(D, d) [inverse correlation range κ∼(T-Tc)−v]. These ``critical properties'' are all found to vary monotonically (and in most cases, smoothly) with D and d. The assumptions behind making critical phenomena predictions from a dozen or so terms (of an infinite series!) are given increased plausibility by the fact that we have extended the various expansions for the spherical model to 80–100 terms and find that none of the predictions based upon ∼10 terms is changed [e.g., Tc(∞, 2)=0, γ(∞, 3)=2, etc.].
Exact expressions for the partition function, spin pair correlation function, and susceptibility of the onedimensional isotropic classical Heisenberg model are obtained in zero external field with cyclic boundary conditions. It is shown that the methods used to derive these results enable the partition functions and susceptibilities of finite clusters of interacting classical spins to be evaluated in terms of the $3n\ensuremath{-}j$ symbols of Wigner. Exact results in one dimension are also obtained for the partition function and susceptibility of a "planar" classical Heisenberg model. In this model the spin vectors interact via a Heisenberg coupling but each spin vector is restricted to lie in a plane.The anisotropic classical Heisenberg model described by the Hamiltonian $\mathcal{H}=\ensuremath{-}\ensuremath{\Sigma}\stackrel{}{(\mathrm{ij})}2({{J}_{\mathrm{ij}}}^{x}{{s}_{i}}^{x}{{s}_{j}}^{x}+{{J}_{\mathrm{ij}}}^{y}{{s}_{i}}^{y}{{s}_{j}}^{y}+{{J}_{\mathrm{ij}}}^{z}{{s}_{i}}^{z}{{s}_{j}}^{z})\ensuremath{-}mH\ensuremath{\Sigma}\stackrel{N}{j=1}{{s}_{i}}^{z},$ where six{{s}_{i}}^{x}si​x, siy{{s}_{i}}^{y}si​y, and siz{{s}_{i}}^{z}si​z are components of the unit vector si{\mathbf{s}}_{i}si​, is also considered. A perturbation series for the zero-field free energy of the anisotropic model in one dimension with nearest-neighbor interactions Jijx=Jijy=J{{J}_{\mathrm{ij}}}^{x}={{J}_{\mathrm{ij}}}^{y}=JJij​x=Jij​y=J and ${{J}_{\mathrm{ij}}}^{z}=\ensuremath{\gamma}J$ is developed in powers of $\ensuremath{\gamma}\ensuremath{-}1$ using the isotropic model as the unperturbed system. Detailed calculations are performed to third order in $\ensuremath{\gamma}\ensuremath{-}1$. It is found that the perturbation series for the energy per spin breaks down as $T\ensuremath{\rightarrow}0$. A high-temperature series expansion for the anisotropic model, which is valid for a general interaction potential and lattice, is derived by generalizing the methods developed by Horwitz and Callen for the Ising model. This series is rearranged to give a simplified diagram expansion. Finally, a practical technique for calculating the high-temperature series expansions of the zero-field free energy and susceptibility of the isotropic classical Heisenberg model is presented.
A new and simple diagrammatic expansion is developed for the free energy of the Ising model with arbitrary spin and range of interaction. The contribution of each diagram is a product of (1) the reciprocal of the order of the symmetry group of the diagram, (2) a product of semi-invariants, with a factor Mn{M}_{n}Mn​ for each spin in the diagram nnn being the number of bonds joined to that spin) and (3) a sum of products $\ensuremath{\Sigma}{i,j,k,\ensuremath{\cdots}}^{}(2\ensuremath{\beta}{J}_{\mathrm{ij}})(2\ensuremath{\beta}{J}_{\mathrm{kl}})\ensuremath{\cdots}$, where $2\ensuremath{\beta}{J}_{\mathrm{ij}}$ corresponds to a bond between spins iii and jjj, and where the summation is carried out with no restrictions on the summation indices (i.e., no "excluded volume" corrections). The expansion variables are the spin deviation operators ${\ensuremath{\sigma}}_{i}\ensuremath{\equiv}\overline{S}\ensuremath{-}{S}_{\mathrm{iz}}$. The quantity S‾\overline{S}S is chosen to eliminate a large class of diagrams; this choice also minimizes the corresponding free-energy contribution and implies S‾=〈Siz〉\overline{S}=〈{S}_{\mathrm{iz}}〉S=〈Siz​〉. By further renormalization of the vertices all reducible (i.e., simply articulated) diagrams are eliminated. To zero order the molecular field solution is obtained. The next approximation consists of the summation of renormalized simple loop diagrams. The justification of this choice of diagrams rests, at low temperature, on the decrease of the value of the higher order semi-invariants, on the relationship of these loop diagrams to the random phase approximation, and on the agreement with the rigorous low-temperature series result. At the Curie temperature the same choice of diagrams is justified by a modification of Brout's 1z\frac{1}{z}z1​ criterion, so that the expansion can be viewed as an expansion in 1z\frac{1}{z}z1​, where zzz is the effective number of spins interacting with a given spin. Finally the choice of loop diagrams is justified at high temperature by exact agreement to second order in TcT\frac{{T}_{c}}{T}TTc​​ (and by a very close agreement to fourth order) with the rigorous high-temperature series expansion. Thus the theory agrees with rigorous results in the low-temperature and paramagnetic regions and has a well-defined criterion of validity in the intermediate temperature region. For nearest-neighbor interactions and spin \textonehalf{} the specific heat is continuous through the Curie temperature, with an infinite slope on the low-temperature side of the transition.
In this paper we prove two identities which are extremely useful in developing high temperature series expansions for the isotropic Heisenberg Hamiltonian of arbitrary spin dimensionality. One identity relates the values associated with diagrams for the spin-spin correlation function to the values associated with diagrams for the free energy. The second identity relates the values associated with different diagrams for the free energy which differ, in the language of graph theory, by the insertion of a vertex of valence two.
The statistical thermodynamics of the quantum spin- s XXZ Heisenberg model in the Weiss (mean-field) limit rests on the outer multiplicities of the irreducible representations in the Clebsch–Gordan decomposition of the n -fold spin- s tensor product, which determine the energy-level degeneracies and hence the partition function. Using known closed forms for these multiplicities in terms of generalized binomial coefficients of order 2 s + 1 , we write the exact finite-size partition function of the effective collective Hamiltonian and evaluate its thermodynamic limit by a large-deviation (Laplace) analysis validated against direct summations for systems of up to n = 10 4 spins. The free energy then follows from a two-parameter variational principle in the total spin and the magnetization per site. The ferromagnetic ordering is driven by the rotationally invariant part of the Hamiltonian, so that the Curie temperature T c = 1 3 J s ( s + 1 ) is independent of the anisotropy Δ, and the transition is of second order for every spin s , with classical mean-field exponents. The anisotropy reshapes the phase diagram: for Δ < 1 the field-driven first-order line of the isotropic ( Δ = 1 ) model opens into a dome of easy-plane ferromagnetic order, bounded by a continuous transition that restores the residual U(1) symmetry, and no first-order transitions or metastability occur throughout − 1 ≤ Δ < 1 ; the isotropic Curie-Weiss ferromagnet is recovered as Δ → 1. In two appendices we detail the asymptotics of the outer multiplicities down to the Gaussian-fluctuation prefactor and discuss the q -number and Jacobi-theta structures underlying the model, including the partial-theta-type structure that obstructs a standard theta-function reduction of the residual total-spin sum.
Using the vertex renormalized form of the technique developed by Englert,1 high-temperature series expansions for the spin-spin correlation function of the classical anisotropic Heisenberg model are calculated for various lattices and anisotropies through order T−8 (close-packed lattices) and T−9 (loose-packed lattices). These series are combined and then extrapolated to give the high-temperature critical indices γ (zero-field susceptibility), ν (correlation range), and α (specific heat) as functions of anisotropy. The results are consistent with the hypothesis that the critical indices only change when there is a change in the symmetry of the system, e.g., in interpolating between the Ising and isotropic Heisenberg models, indices remain Ising-like until the system becomes isotropic, at which point they appear to change discontinuously. Previous results for the limiting cases are confirmed and extended. Series for the limiting cases (spin-infinity Ising, XY and isotropic Heisenberg models) as well as for the spin-½ Ising model2 have been derived for the B-site spinel lattice. Analysis of these series shows that the anomalies in the critical indices, reported on the basis of six-term expansions,3 disappear with the use of longer series.