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Physical review. B, Condensed matter

Phase diagrams and critical behavior of Ising square lattices with nearest-, next-nearest-, and third-nearest-neighbor couplings

D. P. Landau, Kurt Binder

Published May 1, 1985• 202 citations
Publisher

Abstract

Monte Carlo simulations are used to study the location and nature of phase boundaries for Ising square lattices with antiferromagnetic coupling ${J}_{\mathrm{NN}}$ between nearest neighbors and additional interactions ${J}_{\mathrm{NNN}}$ between next-nearest neighbors and ${J}_{3\mathrm{N}\mathrm{N}}$ between third-nearest neighbors. Results in zero magnetic field are obtained for a wide range of R=${J}_{\mathrm{NNN}/{J}_{\mathrm{NN}}}$ and R'=${J}_{3\mathrm{N}\mathrm{N}/{J}_{\mathrm{NN}}}$. In addition to the c(2\ifmmode\times\else\texttimes\fi{}2) and (2\ifmmode\times\else\texttimes\fi{}1) phases, which also occur for R'=0, we find new (4\ifmmode\times\else\texttimes\fi{}4) and (4\ifmmode\times\else\texttimes\fi{}2) ordered states, for R'\ensuremath{\ne}0, which are separated from the disordered state by lines of first-order transitions. The nonuniversal critical behavior of the (2\ifmmode\times\else\texttimes\fi{}1) phase is studied using the block-distribution method and finite-size scaling. The possible existence of incommensurate phases is also explored.

DOI
10.1103/physrevb.31.5946

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Monte Carlo simulations are used to study the location and nature of phase boundaries for Ising square lattices with antiferromagnetic coupling JNN{J}_{\mathrm{NN}}JNN​ between nearest neighbors and additional interactions JNNN{J}_{\mathrm{NNN}}JNNN​ between next-nearest neighbors and J3NN{J}_{3\mathrm{N}\mathrm{N}}J3NN​ between third-nearest neighbors. Results in zero magnetic field are obtained for a wide range of R=JNNN/JNN{J}_{\mathrm{NNN}/{J}_{\mathrm{NN}}}JNNN/JNN​​ and R'=J3NN/JNN{J}_{3\mathrm{N}\mathrm{N}/{J}_{\mathrm{NN}}}J3NN/JNN​​. In addition to the c(2\ifmmode\times\else\texttimes\fi{}2) and (2\ifmmode\times\else\texttimes\fi{}1) phases, which also occur for R'=0, we find new (4\ifmmode\times\else\texttimes\fi{}4) and (4\ifmmode\times\else\texttimes\fi{}2) ordered states, for R'\ensuremath{\ne}0, which are separated from the disordered state by lines of first-order transitions. The nonuniversal critical behavior of the (2\ifmmode\times\else\texttimes\fi{}1) phase is studied using the block-distribution method and finite-size scaling. The possible existence of incommensurate phases is also explored.
Using the parallel tempering algorithm and graphics processing unit accelerated techniques, we have performed large-scale Monte Carlo simulations of the Ising model on a square lattice with antiferromagnetic (repulsive) nearest-neighbor and next-nearest-neighbor interactions of the same strength and subject to a uniform magnetic field. Both transitions from the (2x1) and row-shifted (2x2) ordered phases to the paramagnetic phase are continuous. From our data analysis, re-entrance behavior of the (2x1) critical line and a bicritical point which separates the two ordered phases at T=0 are confirmed. Based on the critical exponents we obtained along the phase boundary, Suzuki's weak universality seems to hold.
The phase diagrams of Ising antiferromagnets in a magnetic field HHH are investigated for various values of the ratio RRR between nearest- and next-nearest-neighbor interaction. While meanfield approximations and the existing real-space renormalization-group treatments yield phase diagrams which are sometimes even qualitatively incorrect, accurate results are obtained from Monte Carlo calculations. For R<0R<0R<0 only an antiferromagnetically ordered phase exists. Its transition to the disordered phase is first order for temperatures below the tricritical point (Tt{T}_{t}Tt​,Ht{H}_{t}Ht​). For $R\ensuremath{\rightarrow}0$ also ${T}_{t}\ensuremath{\rightarrow}0$. For R=0R=0R=0 we find very good agreement with the results of M\"uller-Hartmann and Zittartz. For R>0R>0R>0 and H1<H<H2{H}_{1}<H<{H}_{2}H1​<H<H2​ a new phase with anomalous high ground-state degeneracy is found (two sublattices have only one-dimensional order). These sublattices undergo order-disorder transitions at T=0T=0T=0, such that for T>0T>0T>0 one is left with a "superantiferromagnetic" phase. At low temperatures in this phase a pronounced tendency is observed to form a simpler (2 \ifmmode\times\else\texttimes\fi{} 2) superstructure but with many antiphase domain boundaries. For $R\ensuremath{\rightarrow}\frac{1}{2}$ and H<H1H<{H}_{1}H<H1​ the regime of the antiferromagnetic phases goes to zero temperature, while for R>12R>\frac{1}{2}R>21​ the superantiferromagnetic phase exists also for H<H1H<{H}_{1}H<H1​. The order-disorder transition associated with this phase seems to have non-Ising critical exponents which vary as a function of RRR and HHH. Estimates for the exponents lead us to suggest that Suzuki's "weak universality" is valid. The behavior of the model at T=0T=0T=0 is related to known results on hard-core lattice gases. It is shown that it is useful to interpret the transitions at T=0T=0T=0 as generalized percolation transitions. Since the model may have applications to adsorbate phases in registered structures at (100) surfaces of cubic crystals, the transcription of our results to temperature-coverage phase diagrams and adsorption isotherms is discussed in detail, and possible experimental applications are mentioned.
An importance sampling Monte Carlo method has been used to study $L\ifmmode\times\else\texttimes\fi{}L$ Ising square lattices with periodic boundary conditions. The behavior of the thermal and magnetic properties was determined over a wide range of RRR, the ratio of next-nearest- to nearest-neighbor coupling. From these data we have extracted the RRR dependence of the critical temperature and a range of other critical parameters. Within our experimental error the critical exponents are independent of RRR but the critical amplitudes are not. The data do however suggest a change in $\ensuremath{\alpha}$ for RRR slightly greater than \textonehalf{}. Variations in critical entropy and internal energy may be as large as those resulting from changes in lattice or spin dimensionalities. Our results are compared and contrasted with those obtained by a range of theoretical methods.
The authors study the Ising model on the triangular lattice with nearest-neighbor couplings K(nn) , next-nearest-neighbor couplings K(nnn) >0 , and a magnetic field H . This work is done by means of finite-size scaling of numerical results of transfer matrix calculations, and Monte Carlo simulations. We determine the phase diagram and confirm the character of the critical manifolds. The emphasis of this work is on the antiferromagnetic case K(nn) <0 , but we also explore the ferromagnetic regime K(nn) >/=0 for H=0 . For K(nn) <0 and H=0 we locate a critical phase presumably covering the whole range -infinity< K(nn) <0 . For K(nn) <0 , H not equal 0 we locate a plane of phase transitions containing a line of tricritical three-state Potts transitions. In the limit H-->infinity this line leads to a tricritical model of hard hexagons with an attractive next-nearest-neighbor potential.
The critical properties of an antiferromagnetic Ising model on a square lattice with interactions of the next-to-nearest neighbors are investigated by a replica Monte-Carlo method. Using the finite-size scaling theory the static critical exponents of specific heat, ordering parameter, susceptibility, correlation radius as well as the Fisher exponent are calculated. An analysis of data is performed both with and without taking into account a correction to the finite-size scaling. It was found that in the model under consideration the second order phase transition is observed. It is shown that this model belongs to the new class of universality of critical behavior.