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transition
S. A. Grigera1, 2 and C. A. Hooley1
1
SUPA, School of Physics and Astronomy, University of St Andrews, North Haugh, St Andrews KY16 9SS, UK
2
Instituto de Fı́sica de Lı́quidos y Sistemas Biológicos, UNLP-CONICET, La Plata 1900, Argentina
(Dated: December 11, 2017)
We present a combined analytical and numerical study of the entropy as a function of magne-
tization for an orientable 2D spin-ice model that exhibits a Kasteleyn transition. The model that
we use is related to the well known six-vertex model but, as we show, our representation of it is
more convenient for constructing approximate expressions for the entropy at fixed magnetization.
We also discuss directions for further work, including the possibility of deforming our model into
one exhibiting a quantum Kasteleyn transition.
Configuration ↑↑↑↑ ↑↓↓↑ ↑↓↑↓ ↓↑↓↑ ↓↑↑↓ ↓↓↓↓ and simultaneously reverse the sign of the exchange in-
Energy −2J − 4h −2J −2J −2J −2J −2J + 4h tegral on every vertical or diagonal bond, we obtain a
model with all antiferromagnetic bonds. The price we
Configuration ↑↑↑↓ ↑↑↓↑ ↑↓↑↑ ↓↑↑↑ ↓↓↓↑ ↓↓↑↓ ↓↑↓↓ ↑↓↓↓ pay is that the magnetic field is now staggered, changing
Energy −2h −2h −2h −2h 2h 2h 2h 2h sign from one row of spins to the next: thus the result-
ing model is the antiferromagnetic checkerboard model
Configuration ↑↑↓↓ ↓↓↑↑ in a staggered magnetic field. A further mapping from
Energy 6J 6J a global Ising axis to local easy axes27 maps it to the
six-vertex model in a vertical electric field28 . However,
the advantage of our version of the model lies in the es-
TABLE I. The energies of the sixteen spin configurations of pecially simple picture it provides of the exponentially
the elementary plaquette. Each configuration is specified by many states in the ice-rule manifold and of the associ-
listing the orientations of the four plaquette spins in the order
ated Kasteleyn transition.
corresponding to the numbering in Fig. 1. The first six con-
figurations listed are those that, in the absence of an external Because of these exponentially many ice-rule states,
magnetic field, constitute the sixfold-degenerate ground-state our model does not order as the temperature is reduced.
(or ‘ice rule’) manifold. Rather, it crosses over into a co-operative paramagnetic
state in which every plaquette is in one of the ice-rule
configurations. The density of defects (a measure of how
Here i and j label the sites of a two-dimensional square many plaquettes are not in an ice-rule configuration) van-
lattice, σi = ±1 is an Ising variable on lattice site i, and ishes smoothly as the temperature tends to zero, and the
h is an externally applied (longitudinal) magnetic field. specific heat shows a corresponding Schottky-like peak
The exchange interaction Jij is given by: at temperatures T ∼ J/kB but no sharp features.
Because the ground-state degeneracy is exponential in
J rj = ri + x̂; the system size, the model has a non-zero entropy den-
−J rj = ri + ŷ;
sity even at zero temperature. A naı̈ve estimate would
−J ri = nx̂ + mŷ (n + m odd)
suggest a value of kB ln 6 per plaquette, i.e. 12 kB ln 6 ≈
Jij = and rj = ri + x̂ + ŷ; (2) 0.896 kB per spin, due to the six-fold ground-state de-
−J ri = nx̂ + mŷ (n + m even) generacy. This estimate, however, is too naı̈ve, since it
and rj = ri − x̂ + ŷ; ignores the important constraint that the ice-rule con-
0 otherwise, figurations chosen for two neighboring plaquettes must
where ri is the position vector of site i, x̂ and ŷ are the agree on the orientation of the spin at their shared cor-
unit vectors of a Cartesian system in the two-dimensional ner.
plane, and J is a positive constant. In this paper, we shall We may easily improve our estimate of the zero-
always work in the limit J |h|, kB T . Furthermore, temperature entropy density by taking this constraint
where necessary we shall take the number of sites in the into account at a local level. Imagine ‘growing’ a spin
lattice to be N , always assuming N to be large enough configuration of the lattice from top to bottom. Each
that edge effects can be neglected. When we refer to time a new row is added, the orientations of spins 1 and
the density of something (e.g. the entropy density), we 2 of each plaquette of the row being added (j) will be
shall always mean that quantity divided by the number fixed by the (already chosen) configuration of the row
of spins — not, for example, by the number of plaquettes. above (j − 1). The ice rules for this model do not favor
The lattice described by (2) is shown in the upper- any particular spin direction for any single site on the
left inset of Fig. 1, with ferromagnetic bonds represented plaquette; hence the probabilities of the four configura-
by solid lines and antiferromagnetic bonds represented tions of this pair of spins are simply P↑↑ = P↑↓ = P↓↑ =
by dotted lines. One may view this lattice as made of P↓↓ = 1/4. The number of ice-rule configurations consis-
corner-sharing plaquettes, one of which is shown in the tent with these constraints is (see Fig. 3) N↑↑ = N↓↓ = 1;
lower-right inset of Fig. 1. It is easy to see that the N↑↓ = N↓↑ = 2. Thus half the plaquettes in the new row
bonds on this plaquette cannot all be satisfied at once: have no choice of configuration, while the other half may
the model (1) is therefore magnetically frustrated. choose between two. This gives an average entropy per
The sixteen spin configurations of the elementary pla- plaquette of 12 kB ln 2, which corresponds to an entropy
quette, together with their energies, are shown in Table density of 14 kB ln 2 ≈ 0.173 kB per spin.
I. When h = 0, i.e. in the absence of an external mag- This estimate is still rather crude, since it neglects
netic field, there are six degenerate ground-state configu- correlations between the configurations of neighboring
rations. They are shown in the left-hand inset of Fig. 3: plaquettes in row j − 1, which will be induced by their
we shall call them the ‘ice-rule configurations,’ and the connections to a common plaquette in row j − 2. How-
manifold spanned by them the ‘ice-rule manifold.’ ever, it was shown by Lieb5 that such correlation correc-
This model is related to others in the literature by var- tions may be resummed to yield an exact result for the
ious transformations of the spin variables. For example, ground-state entropy density of such ‘square ice’ models:
s0 ≡ S0 /N = 34 kB ln 43 ≈ 0.216 kB . We shall call this
if we reverse the sign of each even-numbered row of spins,
3
0.4
3/8
0.3
rdefects
0.2
1 2
0.1
3 4
0.0
0.01 1 100
kBT/J
F = E − T S = (2h − kB T ln 2) Ly . (3)
FIG. 3. The dimensionless heat capacity per spin, C/kB , as When the temperature reaches the critical value Tc =
a function of scaled temperature, kB T /J, in the absence of 2h/(kB ln 2), this free-energy cost flips sign, and
an applied magnetic field, calculated using the Wang-Landau the system becomes unstable to the proliferation of
method. Inset (left): the six degenerate zero-field ground strings. (This is somewhat similar to what happens in
states for a single plaquette. Inset (right): the same states a Berezinskii-Kosterlitz-Thouless transition30,31 , except
in the string representation. that in our model we do not have ‘positive’ and ‘nega-
tive’ strings, so the physics of screening plays no rôle.)
In fact the increase in the string density from zero for
the first line of Table I, the degeneracy between the six T > Tc — which corresponds directly to the decrease
ice-rule configurations is lifted as soon as the field h is in the magnetization from its saturated value — is con-
applied. Indeed, for any non-zero h (and remembering tinuous. This is because the above argument applies
that we always work in the h J limit) the ground strictly only to a single string introduced into the fully
state of a plaquette is the unique ‘all up’ configuration. magnetized state. Once a finite density of strings has
It follows that, at T = 0, the entire lattice simply has been created the entropy associated with new ones is re-
σi = +1 for all sites i. duced, and thus the temperature at which it becomes
Now let us consider what happens to this fully magne- free-energetically favorable to create them goes up.
tized state as the temperature is increased. One might This kind of transition, in which the elementary ther-
expect the appearance of a dilute set of ‘down’ spins. mal excitations are system-spanning strings, is called a
However, a feature of this model is that a single spin- Kasteleyn transition. It was first described by Kasteleyn
flip takes the system out of the ice-rule manifold, and at in the context of dimer models23 .
h, kB T J this will not occur. To understand what will The above predictions are again borne out by our
happen instead, let us introduce a representation of the Monte Carlo simulations, the results of which are shown
states in the ice-rule manifold in terms of strings. in Figs. 4–6.
We begin with a single plaquette. If we take as our ref- Fig. 4 shows a three-dimensional plot of the equilib-
erence state the one in which all the spins are up, we may rium value of the magnetization, M , as a function of the
represent the six ice-rule configurations in terms of lines temperature and the applied magnetic field. At all tem-
joining the spins that are down. This is shown in the peratures below Tc (h) the magnetization takes its satu-
right-hand inset of Fig. 3. Representing the ‘all down’ rated value; above Tc (h) it decreases smoothly with in-
configuration as two vertical lines rather than two hor- creasing temperature, tending to zero only as T → ∞.
izontal ones is in principle arbitrary, but it has the ad- This may be understood in the string representation of
vantage of yielding a model in which these lines of down the problem. As more and more strings are introduced,
spins can neither cross each other nor form closed loops. the entropy density of each new one decreases; in the
To make an ice-rule-obeying configuration of the entire limit where half the lattice sites are populated by strings
lattice, we must put these plaquettes together in such a it tends to zero, meaning that this will occur only in the
way that any string that leaves one plaquette enters its infinite-temperature limit.
neighbor. Thus there is a one-to-one mapping between Fig. 5 shows the magnetic susceptibility, determined at
ice-rule-obeying configurations of the spins σi and con- three different values of the applied field. In each case,
figurations of these strings. Each string must extend all one sees at T = Tc (h) the asymmetric peak characteristic
the way across the lattice. of a Kasteleyn transition. This highlights an intriguing
To proceed further, let us suppose that the lattice con- consequence of the physics of the Kasteleyn strings: be-
sists of Lx sites in the horizontal direction and Ly sites low Tc (h) the linear susceptibility is strictly zero, while
in the vertical direction, so that N = Lx Ly . Each string, as Tc (h) is approached from above the susceptibility di-
irrespective of its configuration, contains precisely Ly verges.
5
(Msat- M) / Msat
1
1.2
0.8
c (a.u.)
1/2
sat
~t
0.4 1 0.1 1 10
(T - Tc ) / Tc
0
0.16
0 0.12
0.15 0.08
0
k BT/J0.3 0.04 h/J 0.05 0.10 0.15 0.20
0.45 0
kBT/J
FIG. 4. The ratio of the magnetization to its saturated value,
M/Msat , as a function of scaled temperature, kB T /J, and
FIG. 5. The magnetic susceptibility, χ, as a function of scaled
scaled longitudinal field, h/J. The solid black line shows the
temperature, kB T /J, for a lattice of 8192 spins with three
theoretical prediction for the Kasteleyn transition tempera-
different values of the scaled magnetic field h/J: 0.017 (black
ture, Tc = 2h/(kB ln 2).
symbols, leftmost peak), 0.034 (red symbols, middle peak),
and 0.051 (blue symbols, rightmost peak). The inset shows
the reduced magnetization, µ, as a function of the reduced
For a two-dimensional Kasteleyn transition one ex- temperature, t, for an applied field h/J = 0.017 (grey filled
pects to find β = 1/2 on the high-temperature side21,32 , circles). The solid red line corresponds to µ ∼ t1/2 .
that is,
µ ∼ t1/2 , (4)
where µ ≡ (Msat −M )/Msat is the reduced magnetization
and t ≡ (T − Tc )/Tc is the reduced temperature. This
is indeed the case in our simulations: the inset of Fig. 5
is a log-log plot of µ as a function of t, calculated for a
system of 8192 spins and with an applied field of h/J =
0.017 (grey filled circles), compared with the expected
t1/2 behavior (solid red line). Similar behavior is found
for all simulated fields below 0.1h/J.
In Fig. 6 we collect our data into a phase diagram.
The filled red circles show the temperature of the Kaste-
leyn transition, determined from the data in Fig. 4 as the
temperature at which the magnetization departs from its
saturated value. The thick black line is the prediction
Tc (h) = 2h/(kB ln 2) derived above. The departure of
the red points from this line at larger fields and tempera-
tures is due to the violation of the condition h, kB T J.
In the pink region the thermal excitations are not full
strings, but instead string fragments extending from one
ice-rule-violating plaquette to another. The physics of FIG. 6. The phase diagram of our model as a function of
such string fragments, and their signatures in neutron scaled temperature, kB T /J, and scaled magnetic field, h/J.
scattering, were discussed by Wan and Tchernyshyov26 . The red dots show the Kasteleyn temperature as determined
from the magnetization curves, i.e. the temperature at which
the magnetization first departs from its saturated value. The
IV. ENTROPY AS A FUNCTION OF black line is the theoretical prediction Tc (h) = 2h/(kB ln 2).
MAGNETIZATION As expected, the simulation results depart from the theoret-
ical prediction at temperatures where the condition that the
spin configuration remain strictly in the ice-rule manifold,
In this section, we come to the main point of our paper: h, kB T J, is no longer fulfilled (pink area).
to use the string representation to calculate the entropy
6
s0(m)/kB
given value of ηs , consider propagating the string config-
uration downwards from the top of the lattice. We shall 0.1
assume that this propagation has reached a certain row From W-L (512 spins)
j, and concentrate on a single string in that row. As it s0(m)/kB=(1-m)/2 ln((3+m)/2)
enters a new plaquette in row j + 1, this string has in s0(m)/kB=(1-m)/2 (ln((3+m)/2)+0.028)
principle two choices: to continue vertically downwards,
Pauling
or to cross the plaquette diagonally. However, if another Lieb
string is entering the same plaquette, it has only one 0.0
choice, since the strings cannot cross (see Fig. 3). 0.0 0.5 1.0
The probability that a second string enters the same m
plaquette in row j + 1 as the first is simply ηs . Thus
the average number of choices available to the first string FIG. 7. The residual dimensionless entropy per site, s0 /kB , as
upon entering the new plaquette is ηs × 1 + (1 − ηs ) × a function of the scaled magnetization per site, m ≡ M/Msat .
2 = 2 − ηs . This means that each string has a total The black filled circles show the values obtained numerically
entropy Ss ≈ kB Ly ln (2 − ηs ); with a total number of using the Wang-Landau method for a lattice of 512 spins. The
strings ηs Lx , it follows that the total entropy is S ≈ dashed red line is the free-string result s̃0 (m) (see text); note
kB Lx Ly ηs ln (2 − ηs ). Dividing by the number of spins that it tends to Pauling’s entropy at m = 0 (filled red square).
The solid blue line is the curve obtained by multiplying the
N = Lx Ly , and using ηs = (1 − m)/2, we obtain
number of microstates by a constant factor, chosen to rescale
s̃0 (0) to match Lieb’s exact result (open blue circle).
1−m 3+m
s0 (m) ≈ s̃0 (m) ≡ kB ln . (5)
2 2
In Fig. 7 we compare this approximation with numer- antiferromagnetic bonds. We have used its Kasteleyn
ical results for the entropy density obtained using the transition (a known feature of the six-vertex model to
Wang-Landau method. The filled black circles are the which it can be mapped) to motivate the introduction
numerical results, while the dashed red curve is our an- of a ‘string representation’ of the ice-rule manifold, and
alytical approximation (5). It is clear that these were we have demonstrated that this representation is well
never going to coincide, since the m →0 limit of s̃0 (m) is adapted to the task of making an analytical estimate of
the Pauling entropy density, 12 kB ln 32 , while the m → 0 the entropy density as a function of the magnetization
limit of the actual entropy density is the Lieb entropy density.
density, 43 kB ln 43 .
One appealing feature of models in this class is that,
The origin of the difference between Lieb’s exact result
unlike full three-dimensional spin ices, the Ising quanti-
and Pauling’s approximation lies in positive correlation
zation axis is the same on each lattice site. This makes
of closed loops4,5 , which increases by a small factor the
it natural to consider adding to the model a spatially
number of possible configurations obeying the ice rule. If
uniform transverse magnetic field, Γ. The results of this
one makes the crude assumption that this factor is inde-
should be particularly interesting in the h, Γ, kB T J
pendent of m, this results in a constant additive change
regime, where the applied field is expected to stabilize
to the logarithm in (5):
the string phase at low temperatures, leading to a line of
1−m 3+m quantum Kasteleyn transitions in the zero-temperature
s̃0 (m) −→ kB ln + α . (6) (h, Γ) plane. This extension of the model (1) is the sub-
2 2
ject of a forthcoming work33 .
If we choose the constant α to match the known result
at m = 0, the resulting curve (shown in blue) gives a
very reasonable fit to the numerical data points over the
whole range 0 6 m 6 1. ACKNOWLEDGMENTS
gratefully acknowledges financial support from the EP- cases we used a single-spin flip algorithm on systems of
SRC (UK) via grant number EP/I031014/1. SAG would L × L unit cells (see inset of Fig. 1) ranging from L = 8
like to acknowledge financial support from CONICET, (128 spins) to L = 64 (8192 spins). For our Metropolis
and ANPCYT (Argentina) via grant PICT-2013-2004. algorithm, we used 5 × 103 Monte Carlo steps for equili-
bration and L−2 × 108 for averaging. In order to calcu-
late the entropy of the system we used the Wang-Landau
algorithm to determine the density of states, δ. We la-
beled the states according to their energy, Ei , and mag-
Appendix: Numerical methods
netization, Mi . For normalization we used the condition
N
P
Ei ,Mi δ(Ei , Mi ) = 2 , where N is the total number
We performed Monte Carlo simulations using the of spins of the system. The modification factor changed
Metropolis34 and Wang-Landau29,35 algorithms. In both from ln(f0 ) = 1 to ln(ffinal ) = 10−9 .
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