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Physical Review E

Green function decoupling scheme for spin-spin correlations in Ising model: Example of partly ordered binary alloy

M. S. Magdoń-Maksymowicz, A.Z. Maksymowicz

Published May 26, 2010• 1 citation

Abstract

In this paper we present Green function technique applied to calculations of spin-spin correlations in systems governed by Ising Hamiltonian. This offers approximate yet reasonably accurate analytical results, as an alternative approach to direct computer simulation. Local spin operators are represented in terms of particle operators for fermions. Chain of Green functions for local magnetization on given site involves nearest neighbors and it is decoupled at the next-nearest-neighbors level. Therefore, still accounts at the lowest level for magnetic correlations between nearest neighbors. This technique was applied to binary alloy A x B 1-x with given atomic short range order. Calculations for stoichiometric x=1/2 composition show how temperature dependence of magnetization and spin-spin correlations are modified when atomic order parameter changes. We scanned this parameter from the case of ordered binary alloy, via random alloy, to clusterlike structure. In model calculations we (a) confirm characteristic λ -like shape of the magnetic specific heat near Curie temperature and (b) recover essential results of exact, two-dimensional Ising model. This supports our claim of usefulness of such analytical approach, which is easy and flexible to describe different geometries (clusters, thin films) and conditions imposed on spins located on specific atoms (spins partly pinned on the surface atoms).

DOI: 10.1103/physreve.81.051134

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In this paper we present Green function technique applied to calculations of spin-spin correlations in systems governed by Ising Hamiltonian. This offers approximate yet reasonably accurate analytical results, as an alternative approach to direct computer simulation. Local spin operators are represented in terms of particle operators for fermions. Chain of Green functions for local magnetization on given site involves nearest neighbors and it is decoupled at the next-nearest-neighbors level. Therefore, still accounts at the lowest level for magnetic correlations between nearest neighbors. This technique was applied to binary alloy A x B 1-x with given atomic short range order. Calculations for stoichiometric x=1/2 composition show how temperature dependence of magnetization and spin-spin correlations are modified when atomic order parameter changes. We scanned this parameter from the case of ordered binary alloy, via random alloy, to clusterlike structure. In model calculations we (a) confirm characteristic λ -like shape of the magnetic specific heat near Curie temperature and (b) recover essential results of exact, two-dimensional Ising model. This supports our claim of usefulness of such analytical approach, which is easy and flexible to describe different geometries (clusters, thin films) and conditions imposed on spins located on specific atoms (spins partly pinned on the surface atoms).

The method of the two-time temperature-dependent Green's function has been used to analyze the Ising model of a ferromagnet in an external magnetic field. The selection of a particular Green's function enables us to write an exact expression for the equation of motion. We are then led to a differential difference equation for the correlation function corresponding to the Green's function. No decoupling assumptions have been made, so the equation is exact for both arbitrary spin and range of interaction. It is shown how various approximate theories may be extracted from our formalism. The exact differential difference equation may be reduced to a partial differential equation. The latter form allows us to generate relations among the magnetization and spin-spin correlation functions. These relations are given in detail for the case of spin \textonehalf{} and

z

nearest neighbors.

In this work we study a disordered binary Ising model on the square lattice. The model system consists of two different particles with spin-1/2 and spin-1, which are randomly distributed on the lattice. It has been considered only spin nearest-neighbor exchange interactions with

J>0

. This system can represent a disordered magnetic binary alloy

A_{x}B_{1-x}

, obtained from the high temperature quenching of a liquid mixture. The results were obtained by the use of Monte Carlo simulations for several lattice sizes

L

, temperature

T

and concentration

x

of ions

A

with spin-1/2. We found its critical temperature, through the reduced fourth-order Binder cumulant for the several values of the concentration

x

of particles (spin-1/2, spin-1), and also the magnetization, the susceptibility and the specific heat as a function of temperature

T

.

The Green function method is applied to the Ising model of ferromagnetism. It is essential in this paper that we have solved the equations for the Green functions in terms of the correlation functions without using the approximation of decoupling the Green functions as is usually done. Although we get several rigorous relations between the many-spin correlation functions, we do not succeed in solving for the correlation functions, except in the case of a linear chain. We introduce the approximation of eliminating some of the correlation functions using the high temperature expansion, so as to reduce the number of the independent correlation functions. The Curie points of a square lattice and a simple cubic lattice are calculated.

The one-dimensional Ising model with arbitrary nearest neighbor interactions and a magnetic field is formulated in terms of the spin correlation function relations derived in the preceding article I. The local magnetization and the two-spin correlation functions are shown to satisfy a set of coupled algebraic summation equations. The solution of this set is given in terms of a power series in hyberbolic tangents of the magnetic field strength, for chains of arbitrary length. For cases in which the interaction constants are random variables, explicit expressions are derived for the configurational averaged magnetization and the two-spin correlation functions to the lowest order in the magnetic field.

In the usual theory of the two-time Green's function, decoupling techniques are introduced in order to obtain a self-closed equation for the lowest order Green's function. These decouplings give neither the correct temperature dependence (the absence of a

{T}^{3}

term) of magnetization nor the correct correlation function $〈{{S}_{j}}^{\ensuremath{-}}{{S}_{j}}^{\ensuremath{-}}{{S}_{k}}^{+}{{S}_{l}}^{+}〉$, which should be zero by definition. In this paper the equation of motion for the higher order Green's function is solved in the approximation which will lead to correct results up to terms of order

{T}^{3}

in these quantities. Employing this higher order Green's function, it is found that the correction to the magnetization consists of a term of order

{T}^{4}

and a divergent term and that the correlation function consists of a term of order

{T}^{3}

and a divergent term. A method extracting a significant part from this divergent term is found by analyzing a system of two interacting \textonehalf{} spins. By this method, it is shown that the

{T}^{3}

term in the magnetization is completely eliminated and that the correlation function $〈{{S}_{j}}^{\ensuremath{-}}{{S}_{j}}^{\ensuremath{-}}{{S}_{k}}^{+}{{S}_{l}}^{+}〉$ vanishes identically.

Most of the existing dynamical studies in one dimension on magnetic insulators have considered the simplest spin models with nearest-neighbor interactions. In real systems, however, it is possible that longer range interactions are not entirely negligible. It is expected that the inclusion of next-nearest-neighbor interactions between spins in one-dimensional spin models will introduce a multitude of new frequencies in addition to the ones already present in the dynamics that arises due to nearest-neighbor interactions. We first present an exact solution for the dynamical xx-spin-pair correlations in an Ising chain with both nearest- and next-nearest-neighbor interactions to confirm our expectation. We next show, via an approximate analytical calculation, that the dynamical zz-spin-pair correlations in the next-nearest-neighbor transverse Ising chain when plotted as a function of time is noticeably different with respect to the exactly solvable nearest-neighbor transverse Ising chain at T\ensuremath{\rightarrow}\ensuremath{\infty} when the next-nearest-neighbor interaction is \ensuremath{\gtrsim}1/2 of the magnitude of the nearest-neighbor interaction. The effects could be fairly subtle in the time domain representation and in the spectral function when these additional interactions are weak (i.e., 1/2 of the nearest-neighbor interaction magnitude). The general conclusions reached in this work are expected to be valid for other simple quantum spin models such as the XY and XXZ models in one dimension. \textcopyright{} 1996 The American Physical Society.