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# Short-time critical dynamics of the Baxter-Wu model

## I Introduction

Since the work of Janssen et al.  and Huse  pointing out that universality and scaling are present at the early stage of the time evolution of dynamic systems, several statistical models have been investigated using Monte Carlo simulations in the short-time regime . This kind of investigation avoids the critical slowing down effects and provides an alternate method for calculating the dynamic exponent $`z`$, the static exponents $`\beta `$ and $`\nu `$ as well as the new dynamic exponent $`\theta `$ that governs the anomalous behavior of the nonequilibrium magnetization when the system is quenched to the critical temperature $`T_c`$. Using this new approach kinetic Ising and Potts models  were exaustively studied in order to confirm available results and to enlarge our knowledge of critical phenomena, including the critical relaxation of the early time dynamics.

In this paper, we revisit the Ising model with three-spin interactions on a triangular lattice, called Baxter-Wu (BW) model after its exact solution obtained thirty years ago . The motivation arises from the disagreement between results for the exponent $`z`$ obtained for the BW model and for two other models - the two-dimensional four-state Potts model and the Ising model with three-spin interactions in one direction - which are known to belong to the same universality class. The BW model consists of Ising spins ($`S_i=\pm 1`$) on a triangular lattice with the Hamiltonian

$$H=J\underset{<i,j,k>}{}S_iS_jS_k,$$
(1)
where the sum involves the product of the spins on each triangle of the lattice. As the Ising model on a square lattice this model undergoes a phase transition at the critical temperature $`K_c=J/kT_c=0.5\mathrm{ln}(1+\sqrt{2)}`$. The ground-state is fourfold degenerate (see Fig. 1) and the relevant symmetry is semi-global (the Hamiltonian is invariant under reversal of all of the spins belonging to two of three sublatices into which the original lattice can be decomposed). The BW model exhibits the same static critical exponents ($`\alpha =\nu =2/3`$ and $`\eta =1/4`$)  as those of the two-dimensional four-state Potts model and of the Ising model with three-spin interactions (IMTSI) in one direction . However, finite-size studies of the BW model have good convergence, without running into the known difficulties encountered in the studies of these other models. Several authors  have attributed that difference to a dangerous marginal operator present in the 4-state Potts and IMTSI models which does not have a counterpart in the BW model.

Although the static critical behavior of these systems is well understood, only a few results are known regarding dynamical properties. For instance, much work it is needed to unravel the interesting question of a possible extended universality, i. e., if these three models (BW, four-state Potts and the IMTSI) exhibit the same exponent $`z`$. Previous estimates of the critical exponent $`z`$ for the four-state Potts model are scattered between 2 and 4 . The most recent results however suggest values close to 2.3 . Short-time simulations for the BW model were first performed by Santos and Figueiredo , who found $`z=2.07(1)`$, a very small value when compared to the values obtained for the same exponents of the four-state Potts and IMTSI models . Moreover, they stress that this value of $`z`$ is very close to the dynamic exponent of the the two-dimensional (2D) Ising model when Glauber dynamics is used. For the new dynamic exponent $`\theta `$ related to the critical initial slip of the order parameter, situation is even worse. Okano et al have conjectured  that for the four-state Potts model the exponent $`\theta `$ should be negative and close to zero. This result was only recently confirmed . For the IMTSI model, two independent estimates were obtained  and fall in the range $`0.04<\theta <0.07`$ , whereas estimates for the BW model are not available.

Motivated by our recent results for the IMTSI model , we decided to investigate the short-time critical dynamics of the BW model in order to check the value of the dynamic exponent $`z`$ and the utility of the exponent $`\theta `$ in detecting the presence of a marginal operator . In the next section we calculate the exponent $`\theta `$ studying the evolution of the order parameter for different values of the initial sublattice magnetization $`m_0=(3/N)_iS_i(0)`$ where the index $`i`$ runs over only one kind of sites of the triangular lattice (circle, square or star points in Fig. 1) and $`N`$ is the number of spins. In addition, we estimate the same exponent calculating the time correlation of the order parameter . In section III we summarize our results for the dynamic critical exponent $`z`$. In section IV we list estimates for the correlation length exponent $`\nu `$ and for the index $`\beta `$ of the magnetization. Finally, in section V we present our conclusions.

## II The dynamic exponent $`\theta `$

Janssen et al. have shown on the basis of the renormalization group theory that, at an early stage of the time evolution, quantities such as the magnetization and its moments follow a power law when the parameters of a dynamical system are adjusted to their critical values. The exponent $`\theta `$ which characterizes the time evolution of the magnetization is independent of the known set of static critical exponents and even from the dynamic exponent $`z`$. However, like other exponents $`\theta `$ seems to depend on general properties such as dimensionality of the spin and either symmetry of the Hamiltonian or the evolution rules. Such universal behavior was found in two and three-dimensional Ising models , two-dimensional three and four-state Potts models  as well as in irreversible models with synchronous and continuous dynamics . In addition, nonuniversal behavior was detected for the exponent $`\theta `$  although always accompanied by a marginal operator.

In this paper we estimate the dynamic exponent $`\theta `$ by two different techniques. First we quench the system from a high temperature to $`T_c`$ and follow the nonequilibrium relaxation of various realizations of the process with the same initial sublattice magnetization $`m_0`$. In Fig. 2 we show the behavior of the order parameter when $`m_0=0.01`$. As proposed by Janssen et al  it follows the power law

$$M(t)m_0t^\theta ,$$
(2)
but here $`\theta `$ is negative. Figure 3 exhibits the behavior of the exponent $`\theta `$ for different values of $`m_0`$, as well as a linear fit which leads to the value $`\theta =0.186\pm 0.002`$.

The second technique consists of studying the time correlation of the magnetization

$$C(t)=\underset{i}{}S_i(t)\underset{j}{}S_j(0),$$
(3)
which was shown  to behave as $`t^\theta `$ when $`<M(0)>=0`$. In Fig. 4 we show the time dependence of the time correlation C. We stress that this approach was shown to be valid when the evolution matrix has up-down symmetry which is not valid in the present case. However, it is possible to show  that the $`Z(2)Z(2)`$ symmetry of the BW Hamiltonian is sufficient to preserve the above mentioned result. The value of $`\theta `$ obtained with this technique ($`\theta =0.185\pm 0.001`$) corroborates the value obtained directly from the behavior of the magnetization. We stress that the time correlation method  is numerically more convenient since we do not need to work with specially prepared initial configurations (with fixed $`m_0`$) nor it is necessary to take the delicate limit $`m_00`$.

The results obtained with the two techniques are essentialy the same and fall in the range $`0.188\theta 0.184`$. They are completely different from the value $`\theta =0.03\pm 0.01`$ encountered for the IMTSI model  and from $`\theta =0.047\pm 0.0033`$  obtained recently for the four-state Potts model. Thus, based on our estimates for the exponent $`\theta `$ of the BW model, we conclude that its dynamic behavior at short-time is completely different from that of the IMTSI and four-state Potts models albeit both models have the same static exponents as the BW model. Thus, at least in this case, the exponent $`\theta `$ seems to be able to capture the subtle difference between models that have the same leading exponents but not the same corrections to scaling.

## III The dynamic critical exponent $`z`$

Santos and Figueiredo  obtained the exponent $`z`$ of the BW model by means of the second order cumulant $`U_2`$

$$U_2=\frac{<M^2>}{<M>^2}1,$$
(4)
starting from completely ordered samples ($`m_0=1`$). As claimed by Zheng, $`U_2`$ should behave at the critical temperature as a power law

$$U_2t^{d/z},$$
(5)
which would allow us to estimate $`z`$ without using any other critical exponents. Santos and Figueiredo found $`z=2.07(1)`$ for $`m_0=1`$ (all sub-lattices initially with spins up) and $`1.96(2)`$ for $`m_0=1/3`$, i.e., spins are initially up in one sub-lattice and down in the other two. These estimates, obtained with Glauber dynamics , are very different from results recently obtained for the four-state Potts model  and for the Ising model with three spin interactions in one direction  which both yield values close to 2.3.

This kind of disagreement has already appeared in the literature when the second cumulant was used to obtain estimates for the exponent $`z`$ for the $`3`$state Potts model  and the IMTSI model . Thus, in order to check if the BW model (which also belongs to the $`4`$state Potts model universality class) exhibits indeed a different value for the dynamic exponent $`z`$, we have calculated this exponent using three other techniques. To begin with, we estimated $`z`$ by collapsing the generalized fourth-order Binder cumulant

$$U_4(t,\tau ,L)=1\frac{<M^4>}{3<M^2>^2}$$
(6)
which should only depend on the ratio $`t/L^z`$ when $`T=T_c`$, according to scaling laws valid in the beginning of the evolution. In Fig. 5 we show the Binder cumulant as a function of the time for two different lattices $`L=96`$ and $`L^{}=192`$, both starting from ordered states ($`m_0=1`$). We also plot in Fig. 5 the cumulant for the larger lattice against the re-scaled time $`t^{}=2^zt`$ where $`z`$ is defined via the relation

$$U_4(2^zt,0,L^{})=U_4(t,0,L).$$
(7)
After interpolating the re-scaled curve for the lattice $`L^{}`$ , the value of $`z`$ is selected using the $`\chi ^2`$ test  yielding the best estimate $`2.285(10)`$. We applied the same analysis to the cumulant

$$\stackrel{~}{U}=\frac{<M^2>}{\left|M\right|^2}1,$$
(8)
using ($`m_0=1`$) as shown in Fig. 6. The result in this case is $`z=2.29(1)`$.

Finally, we used mixed initial conditions in order to obtain the function $`F_2(t)`$, given by

$$F_2(t)=\frac{<M^2>_{m_0=0}}{<M>_{m_0=1}^2},$$
(9)
which was shown  to behave as $`t^{d/z}`$. This approach was recently proposed in order to obtain the exponent $`z`$ with high precision. Actually, curves of $`F_2`$ are straight lines (see Fig. 7) which do not depend on the lattice size (one does not need to rescale the time). Our estimate for $`z`$ using Eq.(9) and taking values at each 5 steps is $`z=2.294(6)`$. This value is in complete agreement with the result $`z=2.290(3)`$ recently obtained  for the four-state Potts model and corroborates the above results obtained by different procedures.

It is worth stressing that all the results shown until now were obtained with heat-bath updating whereas Santos and Figueiredo  performed simulations using Glauber dynamics. In order to rule out any influence of the dynamics on the results we repeated our simulations using Glauber updating and verified that our result remain essentially the same. In addition, we have used heat-bath updating to calculate the time dependence of the second order cumulant (Eq.(4)) where the average is always obtained from initially ordered samples ($`m_0=1`$). Our best estimate for $`z`$ is $`2.03\pm 0.01`$, which agrees reasonably well with the result by Santos and Figueiredo, indicating that this severe disagreement stems from a difficulty from the scaling for the second cumulant method.

## IV The thermal exponents $`\nu `$ and $`\beta `$

Taking the logarithmic derivative of the magnetization

$$M(t,\tau )=t^{\beta /\nu z}M(1,t^{1/\nu z}\tau )$$
(10)
with respect to $`\tau =(TT_c)/T_c`$, we obtain

$$_\tau \mathrm{ln}M(t,\tau )=t^{1/\nu z}_\tau ^{}\mathrm{ln}(F(\tau ^{})_{\tau ^{}=0},$$
(11)
which follows a power law that does not depend on $`L`$, where $`F(\tau ^{})`$ is a scaling function. Thus, a log-log plot of that derivative versus time gives $`1/\nu z`$ (see Fig. 8). Once we have obtained the dynamical exponent $`z`$, the thermal exponent $`\nu `$ may be determined. Our estimate for the exponent $`\nu `$ in the short-time analysis is $`0.65\pm 0.01`$ which should be compared to the exact value $`2/3`$ from Ref. .

Next, we follow the decay of the sublattice magnetization in initially ordered samples ($`m_0=1`$). The scaling law

$$Mt^{\beta /\nu z}$$
(12)
allows us to obtain $`\beta /\nu z`$ which in turn leads to the exponent $`\beta `$ by using the previous result for the product $`\nu z`$. We show a log-log plot of $`M`$ versus $`t`$ in Fig. 9. A linear fit gives the value $`0.0527\pm 0.0005`$ for the ratio $`\beta /\nu z`$ leading to the estimate

$$\beta =0.079\pm 0.002.$$
(13)
We stress that our result for $`\beta `$ is in fair agreement with the exact result $`1/12`$ .

Before closing this section we present another estimate for the exponents $`\beta `$ and $`\nu `$ obtained from caling of the so-called Baxter order parameter $`M_B`$ given by

$$M_B=\underset{<ijk>}{}S_iS_jS_k,$$
(14)
where the sum is done over all triangles of the lattice and the indices $`i`$, $`j`$ and $`k`$ denote sites composing an elementary triangle (plaquette). Barber and Baxter  have shown that $`M_B`$ is zero for temperatures below $`T_c`$ and different from zero above $`T_c`$. In this sense $`M_B`$ functions as a disorder parameter  which goes to zero when $`TT_c`$ from above. However, this new quantity has the same critical exponent as the sublattice magnetization. Thus, the exponent $`\beta `$ can be obtained following the evolution of the Baxter’s order parameter. The advantage is that we do not need to divide the system into sub-lattices. In Fig. 10 we show the decay of the Baxter order parameter as well as the value of the ratio $`\beta /\nu z`$. In order to eliminate the product $`\nu z`$ from our result we start again from ordered samples ($`M_B=1`$) and use Eq.(11) replacing $`M`$ by $`M_B`$ to obtain $`1/\nu z`$. Figure 11 shows the evolution of the derivative. Our new estimate for $`1/\nu z`$ is $`0.651\pm 0.006`$, yelding for $`\nu `$ the value $`0.67\pm 0.01`$ in very good agreement with the exact result $`2/3`$ . The new estimate for $`\beta `$ is $`0.080\pm 0.002`$ which is in fair agreement with our previous result and should be compared to the pertinent result $`1/12`$.

## V Conclusions

We revisited the Baxter-Wu model using short-time Monte Carlo simulations. Our best estimate for the dynamic critical exponent is $`z=2.294\pm 0.006`$. It was obtained by a recently proposed technique  that combines simulations performed with different initial conditions. This result is compatible with recently obtained estimates for $`z`$ in the case of the two-dimensional four-state Potts model  as well as for the two-dimensional Ising model with three-spin interactions along one direction . The result for $`z`$ was confirmed by two other techniques based on the collapse of cumulants. In addition, using scaling relations for the order parameter and its derivative with respect to the reduced temperature $`\tau `$, we were also able to estimate the static critical exponents $`\beta `$ and $`\nu `$. We have also obtained the exponents $`\beta `$ and $`\nu `$ using the Baxters order parameter. The results for these exponents are in good agreement with the exact values . However, our estimates for the new dynamic exponent $`\theta `$ of the Baxter-Wu model are completely different from the values found for that index when studying the two-dimensional Ising model with three-spin interactions in one direction and the four-state Potts model. In this sense, the exponent $`\theta `$ seems to be able to capture subtle difference between models which exhibit the same leading critical exponents but different corrections to scaling.

Acknowledgments

We would like to thank T. Tome for discussions about her result concerning the validity of the correlation method for the BW model prior to its publication. We would also like to thank R. Dickman, N. Caticha, N. Alves, U.H.E. Hansmann and N. Alves Jr. for discussions and careful reading of the manuscript. This work was supported by the Brazilian agencies FAPESP, CAPES and CNPq.

Figure Captions

Figure 1. The Baxter-Wu model is defined on a triangular lattice where Ising spins ($`S_i=\pm 1`$ ) are coupled by nearest neighbor three-spin interactions. The lattice can be divided in three sub-lattices, characterized in the figure by circle, square and star points. Each symbol represents a class of spins which does not interact with each other. The ground-state is fourfold degenerate, corresponding to the three configurations with up spins in two sub-lattices and down spins in the other, besides the obvious configuration of spins up in all the sublattices.

Figure 2. Power law behavior of the magnetization for samples with initial magnetization $`m_0=0.01`$. The error bars were calculated over 10 sets of 60000 samples.

Figure 3. Dynamic exponent $`\theta `$ as a function of the initial magnetization $`m_0`$ for the lattice size $`L=60`$. Each point represents an average over 10 sets of 60000 samples.

Figure 4. Time correlation of the total magnetization for samples with $`<M(t=0)>=0`$. Error bars were calculated over 10 sets of 60000 samples.

Figure 5. Binder cumulant $`U_4(t,0,L)`$ for lattice size $`L=96`$ and $`L^{}=192`$ and initial magnetization $`m_0=1`$. The open circles on the continuous line show the cumulant for the bigger lattice re-scaled in time with $`z`$ obtained from Eq. (7).

Figure 6. $`\stackrel{~}{U}`$ cumulant for $`L=96`$, $`L^{}=192`$ and initial magnetization $`m_0=1`$. The open circles correspond to the re-scaled cumulant for the larger lattice with $`z=2.29(1)`$.

Figure 7. Time evolution of $`F_2`$ for $`L=102`$ with mixed initial conditions \[Eq.(9)\]. The error bars, calculated over 10 sets of 30000 samples, are smaller than the size of the points.

Figure 8. Logarithmic derivative of the magnetization with respect to the reduced temperature $`DM(t)`$ as a function of time. Data were obtained for the lattice size $`L=102`$ using temperature variation $`K_c\tau =0.001`$. The slope corresponds to the ratio $`1/\nu z`$, after Eq. (11). The error bars, calculated over 10 sets of 30000 samples, are smaller than the size of the points.

Figure 9. Log-log plot of the time evolution of the magnetization for initially ordered samples ($`m_0=1`$). The error bars (calculated over 5 sets of 1000 samples) are smaller than the size of the points.

Figure 10. Time decay of the Baxter’s order parameter $`M_B`$. Error bars were calculated over 5 sets of 10000 samples.

Figure 11. Logarithmic derivative of the Baxter’s order parameter $`M_B`$. Data were obtained for the lattice size $`L=204`$ using temperature variation $`K_c\tau =0.001`$. Five sets of $`10000`$ initially ordered samples ($`m_0=1`$) were used in order to obtain the error bars.


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# References

1. Introduction

In the web of $`AdS/CFT`$ dualities the $`AdS_2/CFT_1`$ case has a distinguished status and still remains to be fully understood . One of its peculiarities is that in $`d=1`$ one encounters superconformal algebras which cannot be obtained by a dimensional reduction from higher dimensions (see e.g.  for a review). Using this type of the $`AdS/CFT`$ correspondence one can hope to get insights into quantum properties of supergravity black holes studying simple (super)conformal mechanics as the relevant boundary theory .

An interesting application of the $`AdS_2/CFT_1`$ correspondence is provided by a massive charged particle propagating near the horizon of an extreme Reissner-Nordström black hole . The geometry characterizing this case is $`AdS_2\times S^2`$ and in the limit of large black hole mass $`M`$ one recovers111To be more precise, one considers a specific limit when the black hole mass $`M`$ is large and the difference between the particle mass and the absolute value of its charge $`(\mu q)`$ tends to zero, with $`M^2(\mu q)`$ being kept fixed. the conformal mechanics of . This relationship  suggested an elegant resolution for the problem of an infinite number of quantum states of a particle probe localized near the horizon of a black hole (see the relevant discussion in Ref. ). It was traced to the absence of a ground state in the conformal mechanics and the necessity of redefining the Hamiltonian .

It is important to notice, however, that it is the radial coordinate of $`AdS_2\times S^2`$ which is identified with the degree of freedom described by the conformal mechanics. The angular variables effectively decouple in the large $`M`$ limit and show up only in an indirect way via the effective coupling constant. The latter point recently received attention , where a particular case of the general transformation constructed in  was considered. It was shown that the radial part of the particle on $`AdS_2\times S^2`$ background is classically equivalent to the conformal mechanics for any finite value of the black hole mass, i.e. without taking any specific limit.

In order to get further insights into quantum properties of a test particle near the horizon of a black hole, a proper accounting of the angular degrees of freedom is necessary. It is the purpose of this letter to construct a simple conformal mechanics, which is classically equivalent to a particle moving on $`AdS_2\times S^2`$ background, with both radial and angular variables being retained. Specifically, we take the advantage of the Hamiltonian formalism and demonstrate that the two theories are connected by a canonical transformation. The clue to finding such a transformation is offered by the symmetry group. Requiring the conserved charges to coincide in both theories, one reveals the desired canonical transformation.

The outline of the paper is as follows. In the next section we compare the radial part of the particle on $`AdS_2\times S^2`$ with the conformal mechanics of Ref. . Equating the conformal currents (which involve the Hamiltonian!) inherent both theories we find a canonical transformation which establishes the equivalence relation between them. In Sect. 3 we extend the analysis to include the angular variables into our consideration. The symmetry underlying this case is $`so(1,2)su(2)`$ and we expose an appropriate extension of the model of Ref.  which supports this symmetry and is canonically equivalent to the particle on $`AdS_2\times S^2`$. Sect. 4 is devoted to possible applications of the canonical transformation we found. In particular, we construct a Hamiltonian of a $`N=4`$ superparticle on $`AdS_2\times S^2`$ by firstly supersymmetrizing our simple conformal model and then applying the canonical transformation to the resulting system. Some open questions and further developments are discussed in the concluding Sect. 5.

2. $`AdS_2`$ background as a canonical transformation of conformal mechanics

The motion of a charged massive particle near the horizon of an extreme Reissner-Nordström black hole is governed by the (static gauge) action functional

$$S=𝑑t(2R/r)^2\left[q\mu \sqrt{1(r/2R)^2\dot{r}^2R^2(r/2R)^4(\dot{\theta }^2+\mathrm{sin}^2\theta \dot{\phi }^2)}\right].$$
(1)
Here $`\mu `$ and $`q`$ stand for the mass and electric charge of the particle and $`R`$ is the radius of the sphere in the underlying $`AdS_2\times S^2`$ geometry (which is equal to that of the $`AdS_2`$ space and coincides with the black hole ‘mass’ in units for which $`G=1`$). As has been argued in Ref. , in the limit $`R\mathrm{}`$, $`(\mu q)0`$, with $`R^2(\mu q)`$ fixed, the corresponding quantum mechanical description reduces to that of the ‘old’ (or ‘non-relativistic’) conformal mechanics

$$S=\frac{1}{2}𝑑t\left(\dot{x}^2\frac{\widehat{g}}{x^2}\right),x=\sqrt{\mu }r,$$
(2)
provided $`\widehat{g}=8R^2\mu (\mu q)+4l(l+1)`$. Here $`l`$ stands for the orbital angular momentum of the particle. This relation between the two models has been recognized to be a manifestation of the $`AdS_2/CFT_1`$ correspondence.

Since in the aforementioned limit the angular variables effectively decouple and show up in an indirect way only in the coupling constant $`\widehat{g}`$, it seems interesting to discuss a connection between the radial part of the model (1) and conformal mechanics (2) in more detail. According to a recent analysis , for a finite nonzero value of the radius $`R`$ and $`l=0`$ the systems are equivalent and correspond to two different nonlinear realizations of the conformal group $`SO(1,2)`$. In particular, the actions (1) and (2) at $`\theta =\phi =const`$ and $`\widehat{g}=8R^2\mu (\mu q)g`$ are connected by a specific field redefinition involving coordinates along with their time derivatives.

It turns out that a similar conclusion can be reached in a simpler and suggestive way if one switches to the Hamiltonian framework. The former case is characterized by the Hamiltonian

$$H_{AdS}=(2R/r)^2[\sqrt{\mu ^2+(r/2R)^2p_r^2+(1/R)^2(p_\theta ^2+\mathrm{sin}^2\theta p_\phi ^2)}q],$$
(3)
and for our subsequent discussion in this section we will need only the radial part

$$H=(2R/r)^2\left[\sqrt{\mu ^2+(r/2R)^2p_r^2}q\right].$$
(4)
Apart from time translations generated by this Hamiltonian one reveals two more conserved charges corresponding to dilatations and special conformal transformations

$$D=tH\frac{1}{2}rp_r,K=t^2Ht(rp_r)+\frac{1}{4}r^2\left(\sqrt{\mu ^2+(r/2R)^2p_r^2}+q\right).$$
(5)
Altogether these form a $`so(1,2)`$ algebra

$$\{H,D\}=H,\{H,K\}=2D,\{D,K\}=K,$$
(6)
under the standard Poisson bracket $`\{r,p_r\}=1`$, which is the conformal algebra in $`d=1`$. In the conformal mechanics case (2) (with $`\widehat{g}=g`$) a representation of the algebra reads

$$H=\frac{1}{2}\left(p^2+\frac{g}{x^2}\right),D=tH\frac{1}{2}xp,K=t^2Ht(xp)+\frac{1}{2}x^2.$$
(7)
Searching for a classical correspondence between the two models, we wonder if there exists a transformation from the phase space coordinates $`(x,p)`$ to $`(r,p_r)`$ which brings the Hamiltonian in Eq. (7) to the form (4). Furthermore, since the Hamiltonian makes part of the conformal algebra it seems reasonable to strengthen the condition and demand all the conformal generators to coincide. Comparing the charges corresponding to dilatations one immediately finds

$$xp=rp_r,$$
(8)
while requiring the identity of the charges generating special conformal transformations leads one to set

$$x=\frac{1}{\sqrt{2}}r\left[\sqrt{\mu ^2+(r/2R)^2p_r^2}+q\right]^{\frac{1}{2}},p=\sqrt{2}p_r\left[\sqrt{\mu ^2+(r/2R)^2p_r^2}+q\right]^{\frac{1}{2}}.$$
(9)
It is straightforward to verify that, being performed in the Hamiltonian (7), this substitution does produce Eq. (4), provided the identification $`g=(2R)^2(\mu ^2q^2)`$. Notice that this correlates well with the coupling constant appearing in the aforementioned limit

$$g=(2R)^2(\mu ^2q^2)8R^2\mu (\mu q),$$
(10)
if one suppresses the angular variables. Besides, the transformation (9) is canonical with the unit Jacobian.

We thus demonstrated that at the classical level the radial part of a charged massive particle moving near the horizon of an extreme Reissner-Nordström black hole is canonically equivalent to the old conformal mechanics. This equivalence is implicit in the Hamiltonian analysis of Ref.. In the above, we established this connection in an explicit way. Moreover, the method by which we have reached this conclusion, i.e. the principle of identifying the symmetry generators, is new and allows one to treat more complicated cases (see next sections).

It is worth mentioning that according to the analysis of Ref.  (see also references therein) the system (2) in the Hamiltonian approach exhibits a larger symmetry than one could expect to find. In particular, it was shown that the $`so(1,2)`$ algebra formed by the conserved charges $`H,D,K`$ can be extended to $`w_{\mathrm{}}`$ algebra of area-preserving symplectic diffeomorphisms, the latter including the Virasoro algebra as a subalgebra. It was subsequently realized , however, that the charges are functionally dependent which matches with the fact that the system (2) involves only a finite number of degrees of freedom. Due to the existence of the equivalence transformation (9) the same symmetries should also persist in the model with the Hamiltonian (3). In what follows we shall concentrate only on finite dimensional subalgebras.

3. Adding angular variables

Guided by the observation made in the preceding section it seems natural to inquire whether it is possible to extend the conformal mechanics (2) by angular variables so as to construct a model canonically equivalent to the particle moving on the $`AdS_2\times S^2`$ background. A reasonably good starting point is offered by the Hamiltonian

$$H=\frac{1}{2}\left(p^2+\frac{g}{x^2}\right)+\frac{2}{x^2}(p_\mathrm{\Theta }^2+\mathrm{sin}^2\mathrm{\Theta }p_\mathrm{\Phi }^2),$$
(11)
which exhibits conformal symmetry (the generators of dilatations and special conformal transformations maintain their form (7) with $`H`$ defined by Eq. (11)) along with the rotation $`SO(3)`$ invariance. The Hamiltonian (11) arises from (3) in the same limit $`R\mathrm{}`$, $`(\mu q)0`$, and $`R^2(\mu q)`$ fixed, with the full angular part being taken into account. Now we are going to demonstrate that it produces (3) after performing a proper canonical transformation (with $`g=(2R)^2(\mu ^2q^2)`$) .

For the model at hand a representation of the $`su(2)`$ algebra is realized in the standard way ($`ϵ_{123}=1`$)

$`𝒥_1=p_\mathrm{\Phi }\mathrm{cot}\mathrm{\Theta }\mathrm{cos}\mathrm{\Phi }p_\mathrm{\Theta }\mathrm{sin}\mathrm{\Phi },𝒥_2=p_\mathrm{\Phi }\mathrm{cot}\mathrm{\Theta }\mathrm{sin}\mathrm{\Phi }+p_\mathrm{\Theta }\mathrm{cos}\mathrm{\Phi },`$
$`𝒥_3=p_\mathrm{\Phi };\{𝒥_i,𝒥_j\}=ϵ_{ijk}𝒥_k,`$ (12)
and it is noteworthy that the angular part of the Hamiltonian is provided by the Casimir operator of the $`su(2)`$ algebra $`𝒥^2=𝒥_i𝒥_i=p_{\mathrm{\Theta }}^{}{}_{}{}^{2}+\mathrm{sin}^2\mathrm{\Theta }p_{\mathrm{\Phi }}^{}{}_{}{}^{2}`$.

Much alike the preceding case a transformation $`(x,\mathrm{\Theta },\mathrm{\Phi },p,p_\mathrm{\Theta },p_\mathrm{\Phi })(r,\theta ,\phi ,p_r,p_\theta ,p_\phi )`$ which brings the test Hamiltonian (11) to that associated with the model (1) (see Eq. (3) above) is relatively easy to deduce for the radial variables by comparing the relevant expressions for the conformal generators

$`x={\displaystyle \frac{1}{\sqrt{2}}}r[\sqrt{\mu ^2+(r/2R)^2p_r^2+(1/R)^2(p_\theta ^2+\mathrm{sin}^2\theta p_\phi ^2)}+q]^{1/2},`$
$`p=\sqrt{2}p_r[\sqrt{\mu ^2+(r/2R)^2p_r^2+(1/R)^2(p_\theta ^2+\mathrm{sin}^2\theta p_\phi ^2)}+q]^{1/2}.`$ (13)
Besides, one has to make the identification $`q^2=\mu ^2g/(2R)^2`$ and require the Casimir operator to remain invariant $`p_{\mathrm{\Theta }}^{}{}_{}{}^{2}+\mathrm{sin}^2\mathrm{\Theta }p_{\mathrm{\Phi }}^{}{}_{}{}^{2}=p_{\theta }^{}{}_{}{}^{2}+\mathrm{sin}^2\theta p_{\phi }^{}{}_{}{}^{2}`$. The latter requirement, however, does not fix the canonical transformations for the rest of the involved variables. Clearly, the reason lies in the additional $`SO(3)`$ symmetry characterizing the case under consideration. A sensible way out is to require all the symmetry generators in both pictures to coincide. In particular, we put $`𝒥_i=J_i`$, where the transformed generators $`J_i`$ have the same form as in Eq. (S0.Ex1) but involve $`(\theta ,\phi ,p_\theta ,p_\phi )`$ instead of $`(\mathrm{\Theta },\mathrm{\Phi },p_\mathrm{\Theta },p_\mathrm{\Phi })`$. Being algebraic equations, these allow one to express three variables

$`p_\mathrm{\Theta }=J_2\mathrm{cos}\mathrm{\Phi }J_1\mathrm{sin}\mathrm{\Phi },\mathrm{cot}\mathrm{\Theta }={\displaystyle \frac{1}{J_3}}\left(J_1\mathrm{cos}\mathrm{\Phi }+J_2\mathrm{sin}\mathrm{\Phi }\right),p_\mathrm{\Phi }=p_\phi ,`$ (14)
in terms of $`\mathrm{\Phi }`$. Besides, we demand the change to be canonical. Let us discuss the latter point in more detail.

The dependence of $`\mathrm{\Phi }`$ on the radial coordinates $`(r,p_r)`$ is dictated by the requirement that it commutes with the pair $`(x,p)`$ from Eq. (S0.Ex2). Given the transformation (S0.Ex2), the equality $`xp=rp_r`$ holds and one immediately faces the restriction

$$\{\mathrm{\Phi },rp_r\}=0.$$
(15)
It means, in particular, that $`\mathrm{\Phi }`$ is a function of $`(rp_r)`$. Making use of Eq. (15) one can verify that only one of the two equations $`\{\mathrm{\Phi },x\}=\{\mathrm{\Phi },p\}=0`$ is independent and amounts to

$`{\displaystyle \frac{\mathrm{\Phi }}{p_r}}+{\displaystyle \frac{r\{𝐉^2,\mathrm{\Phi }\}}{(2R)^2\sqrt{\mu ^2+(r/2R)^2p_r^2+(1/R)^2𝐉^2}\left(\sqrt{\mu ^2+(r/2R)^2p_r^2+(1/R)^2𝐉^2}+q\right)}}=0,`$
where $`𝐉^2=J_iJ_i`$. Taking into account that the Casimir operator maintains its form, the explicit expression for $`\{𝐉^2,\mathrm{\Phi }\}`$ can be easily computed. Then, introducing a specific subsidiary function

$`\alpha =A+{\displaystyle \frac{\sqrt{𝐉^2}}{R\sqrt{\mu ^2+(1/R)^2𝐉^2q^2}}}[\mathrm{arctan}\left({\displaystyle \frac{rp_r}{2R\sqrt{\mu ^2+(1/R)^2𝐉^2q^2}}}\right)`$
$`\mathrm{arctan}\left({\displaystyle \frac{qrp_r}{2R\sqrt{\mu ^2+(1/R)^2𝐉^2q^2}}}{\displaystyle \frac{1}{\sqrt{\mu ^2+(r/2R)^2p_r^2+(1/R)^2𝐉^2}}}\right)],`$ (17)
where $`A`$ depends on the angular variables $`(\theta ,\phi ,p_\theta ,p_\phi )`$ only, one can readily integrate the radial equation (S0.Ex3)

$`\mathrm{tan}\mathrm{\Phi }={\displaystyle \frac{J_3\sqrt{𝐉^2}}{J_2^2+J_3^2}}\mathrm{tan}\alpha {\displaystyle \frac{J_1J_2}{J_2^2+J_3^2}}.`$ (18)
Here we made use of Eq. (14) and assumed the conditions $`\{\mathrm{\Phi },\mathrm{\Theta }\}=\{\mathrm{\Phi },p_\mathrm{\Theta }\}=0,\{\mathrm{\Phi },p_\mathrm{\Phi }\}=1`$ to hold. Obviously, the last three equations are designed to fix the explicit form of $`A`$ which enters the subsidiary function. A straightforward calculation reveals the following restrictions

$`\{A,J_1\}=0,\{A,J_3\}={\displaystyle \frac{J_3\sqrt{𝐉^2}}{J_2^2+J_3^2}},\{A,J_2\}={\displaystyle \frac{J_2\sqrt{𝐉^2}}{J_2^2+J_3^2}}.`$ (19)
Beautifully enough, the following solution to the first equation:

$$A=\mathrm{arctan}\left(\frac{p_\phi \mathrm{sin}^2\theta \mathrm{tan}\phi p_\theta \mathrm{cot}\theta }{\sqrt{𝐉^2}}\right),$$
(20)
solves the others as well.

Having specified the explicit form of $`\mathrm{\Phi }`$, one has to verify yet that the whole change is canonical. It proves to be the case. In particular, the conjugate momentum $`p_\mathrm{\Phi }`$ commutes with $`(x,p,\mathrm{\Theta },p_\mathrm{\Theta })`$ while the pair $`(\mathrm{\Theta },p_\mathrm{\Theta })`$ is canonical $`\{\mathrm{\Theta },p_\mathrm{\Theta }\}=1`$. Besides, as $`\mathrm{\Phi }`$ has the vanishing bracket with the pair $`(x,p)`$, so do $`(\mathrm{\Theta },p_\mathrm{\Theta })`$.

To summarize, the canonical change of the variables exposed above in Eqs. (S0.Ex2), (14), (18) establishes the equivalence relation between the charged massive particle moving near the horizon of an extreme Reissner-Nordström black hole (see Eq. (3) above) and conformal mechanics (11). Although the transformation looks pretty bulky when applied to the angular variables, the quantities of physical interest like the angular momentum or the angular contribution to the Hamiltonian remain invariant and are easily handled. It is noteworthy that the equivalence holds for any fixed value of the black hole mass and is not bound to any specific limit.

4. A $`N=4`$ superparticle on $`AdS_2\times S^2`$ background

Among possible applications of the model (11) which we briefly outline in the concluding section there is one which can be addressed immediately. It has been known for a long time that conformal mechanics (2) admits supersymmetric generalizations . It is interesting to find analogous superextensions of the particle on $`AdS_2\times S^2`$. Since the full superisometry of the $`AdS_2\times S^2`$ background is known to be $`SU(1,1|2)`$, the corresponding $`N=4`$ superconformal mechanics should possess this symmetry. In this context the $`SU(2)`$ symmetry underlying the bosonic case comes out as the $`R`$–symmetry contained in the superconformal group.

In order to construct a $`N=4`$ superconformal mechanics in AdS space one could either use the non-linear realizations , or properly fix the gauge with respect to $`\kappa `$-symmetry in the $`0`$–brane Green-Schwarz action on $`AdS_2\times S^2`$  or, working in a more general geometric setting, analyse the conditions for a particle moving in an arbitrary curved background to admit a $`N=4`$ superconformal symmetry (see e.g. Refs ). Observe now that our consideration in the preceding section suggests quite new and interesting possibility to construct a $`su(1,1|2)`$–invariant superconformal mechanics in $`AdS_2\times S^2`$ space by making use of the Hamiltonian approach. Indeed, it suffices to extend the simple model (11) by fermions in a manner which complements the $`so(1,2)su(2)`$–symmetry algebra of the bosonic case to the entire $`su(1,1|2)`$ and then apply to the resulting theory the canonical transformation found above with the fermions kept untouched.

The construction turns out to be mostly algebraic. One introduces a pair of complex fermions $`(\psi ^i)^{}=\overline{\psi }_i`$, $`i=1,2`$, obeying the bracket $`\{\psi ^i,\overline{\psi }_j\}=i\delta _{}^{i}{}_{j}{}^{}`$, and modifies the $`su(2)`$ generators (S0.Ex1) by adding the appropriate fermionic bilinears (without spoiling the algebra!)

$`\stackrel{~}{𝒥}_1=𝒥_1+{\displaystyle \frac{i}{2}}(\psi ^2\overline{\psi }_1\psi ^1\overline{\psi }_2),\stackrel{~}{𝒥}_2=𝒥_2{\displaystyle \frac{1}{2}}(\psi ^2\overline{\psi }_1+\psi ^1\overline{\psi }_2),`$
$`\stackrel{~}{𝒥}_3=𝒥_3+{\displaystyle \frac{1}{2}}(\psi ^1\overline{\psi }_1\psi ^2\overline{\psi }_2).`$ (21)
Requiring them to obey proper Poisson brackets with the Poincaré supersymmetry generators $`G^i,\overline{G}_i`$, one severely restricts the form of the latter. Observing further that the bracket $`\{G^i,\overline{G}_j\}=2iH\delta _{}^{i}{}_{j}{}^{}`$, $`i=1,2`$, makes part of the $`su(1,1|2)`$ superalgebra, it suffices to find fermionic generators $`G^i`$ and $`\overline{G}_i`$ whose Poisson bracket yields a Hamiltonian which reduces to Eq. (11) in the bosonic limit. Besides, one has to make sure that the conditions $`\{G^i,G^j\}=\{\overline{G}_i,\overline{G}_j\}=0`$ hold which, by Jacobi identities, provide the conservation of the supercharges. It should be also mentioned that, in order to guarantee the stability of the vacuum (see the discussion in Refs. ) one is forced to set $`\mu =q`$. We thus put $`g=0`$ in our subsequent consideration.

It turns out that all these restrictions are met by the following representation for the supersymmetry charges

$`G^1=\left(p{\displaystyle \frac{2i}{x}}𝒥_3\right)\psi ^1+{\displaystyle \frac{2}{x}}\left(𝒥_1+i𝒥_2\right)\psi ^2+{\displaystyle \frac{i}{x}}\psi ^1\psi ^2\overline{\psi }_2,`$
$`G^2=\left(p+{\displaystyle \frac{2i}{x}}𝒥_3\right)\psi ^2+{\displaystyle \frac{2}{x}}\left(𝒥_1i𝒥_2\right)\psi ^1{\displaystyle \frac{i}{x}}\psi ^1\overline{\psi }_1\overline{\psi }^2,`$ (22)
which yield the Hamiltonian

$`H={\displaystyle \frac{1}{2}}\left[p^2+{\displaystyle \frac{4}{x^2}}(p_\mathrm{\Theta }^2+\mathrm{sin}^2\mathrm{\Theta }p_\mathrm{\Phi }^2)\right]+{\displaystyle \frac{2i}{x^2}}(𝒥_1i𝒥_2)\psi ^1\overline{\psi }_2{\displaystyle \frac{2i}{x^2}}(𝒥_1+i𝒥_2)\psi ^2\overline{\psi }_1`$
$`{\displaystyle \frac{2}{x^2}}𝒥_3(\psi ^1\overline{\psi }_1\psi ^2\overline{\psi }_2)+{\displaystyle \frac{1}{x^2}}\psi ^1\overline{\psi }_1\psi ^2\overline{\psi }_2.`$ (23)
Given the Hamiltonian, one can readily verify that the generators of dilatations and special conformal transformations maintain their previous form (7) (with the Hamiltonian taken from the previous line). Finally, evaluating the Poisson brackets of the supersymmetry charges with the generators of special conformal transformations one finds a representation for the superconformal generators

$$S^1=tG^1x\psi ^1,S^2=tG^2+x\psi ^2.$$
(24)
Having formulated the model in the conformal basis, we now proceed to construct its $`AdS_2\times S^2`$ equivalent. To this end we apply the transformation (S0.Ex2) (with $`\mu =q`$) to the Hamiltonian (S0.Ex7) which yields

$`H_{N=4}=(2R/r)^2[\sqrt{\mu ^2+(r/2R)^2p_r^2+(1/R)^2𝐉^2}\mu ]+[(J_1iJ_2)\psi ^1\overline{\psi }_2(J_1+iJ_2)\psi ^2\overline{\psi }_1`$
$`+iJ_3(\psi ^1\overline{\psi }_1\psi ^2\overline{\psi }_2){\displaystyle \frac{i}{2}}\psi ^1\overline{\psi }_1\psi ^2\overline{\psi }_2]{\displaystyle \frac{4i}{r^2(\sqrt{\mu ^2+(r/2R)^2p_r^2+(1/R)^2𝐉^2}+\mu )}}.`$ (25)
Because the bosonic limit of this theory does coincide with the Hamiltonian (3) one ends up with a $`SU(1,1|2)`$ supersymmetric generalization of the model (1). It is interesting to compare the result with the $`SU(1,1|2)`$ superparticle in the Green-Schwarz approach . This requires the construction of a Lagrangian formulation which will be given elsewhere.

5. Conclusion

To summarize, in the present paper we took advantage of the Hamiltonian formalism, in order to establish a precise classical correspondence between a massive charged particle moving near the horizon of an extreme Reissner-Nordström black hole and conformal mechanics (11). Since our construction does not rely upon a specific limit, it becomes possible to investigate in full generality quantum properties of the former model (at any finite value of the black hole mass) working with the latter theory. It is then tempting to study the quantum spectrum and the transition amplitude for the theory (11). Although we have a little hope to literally transform into the $`AdS`$ basis the results of the operator quantization because of the complexity of the transformations (S0.Ex2), (14), (18), the path integral quantization is still quite feasible.

In constructing a $`N=4`$ supersymmetric generalization of the model (11) we assumed the stability of the vacuum and set $`g=0`$. The case $`g0`$ can also be considered. It also remains to explore how the equivalence in the Hamiltonian approach is translated into the Lagrangian language and how it is linked to the off-shell map of Refs. .

Acknowledgements

This work was partially supported by INTAS grant No 00-0254 and the Iniziativa Specifica MI12 of the INFN Commissione Nazionale IV, as well as by European Community’s Human Potential Programme contract HPRN-CT-2000-00131 (S.B.), NATO Collaborative Linkage Grant PST.CLG.979389 (S.B. and A.G.), grants DFG No.436 RUS 113/669, RFBR-DFG 02-02-04002, RFBR-CNRS 01-02-22005 and a grant of the Heisenberg-Landau program (E.I. and S.K.).


text:
# Fluctuation-dissipation ratio of the Heisenberg spin glass

## Abstract

Fluctuation-dissipation (FD) relation of the three-dimensional Heisenberg spin glass with weak random anisotropy is studied by off-equilibrium Monte Carlo simulation. Numerically determined FD ratio exhibits a “one-step-like” behavior, the effective temperature of the spin-glass state being about twice the spin-glass transition temperature, $`T_{\mathrm{eff}}2T_g`$, irrespective of the bath temperature. The results are discussed in conjunction with the recent experiment by Hérisson and Ocio, and with the chirality scenario of spin-glass transition.

Off-equilibrium dynamics of spin glass (SG) has attracted much recent interest. In equilibrium, there holds a relation between the response and the correlation known as the fluctuation-dissipation theorem (FDT). In off-equilibrium, relaxation of physical quantities of SG depends on its previous history. Most typically, it depends not only on the observation time $`t`$ but also on the waiting time $`t_w`$, i.e., exhibits aging. While in the short-time quasi-equilibrium regime $`t_0<<t<<t_w`$ ($`t_0`$ is a microscopic time scale), relaxation is still stationary and FDT holds, it becomes non-stationary and FDT is broken in the long-time aging regime $`t>>t_w`$. In particular, the breaking pattern of FDT, and its possible relation to the static quantity, has been the subject of recent active studies.

A quantity playing a central role here is the so-called fluctuation-dissipation ratio (FDR) $`X`$, which may be defined by the relation,

$$R(t_1,t_2)=\frac{X(t_1,t_2)}{k_BT}\frac{C(t_1,t_2)}{t_1},$$
(1)
where $`R(t_1,t_2)`$ is a response function measured at time $`t_2`$ to an impulse field applied at time $`t_1`$, $`C(t_1,t_2)`$ is a two-time correlation function in zero field at times $`t_1`$ and $`t_2`$, and $`T`$ is the bath temperature. One may regard $`T/XT_{\mathrm{eff}}`$ as an effective temperature. In the case FDT holds, one has $`X=1`$ and $`T_{\mathrm{eff}}=T`$.

Via the study of certain mean-field models, Cugliandolo and Kurchan showed that, in the limit of infinite time $`t_1,t_2\mathrm{}`$, the FDR $`X`$ depended on the times $`t_1`$ and $`t_2`$ only through the correlation function $`C(t_1,t_2)`$, i.e., $`X(t_1,t_2)=X(C(t_1,t_2))`$ . It was further suggested that $`X(C)`$ could be related to an appropriate static quantity, i.e., $`X(C)`$ is equivalent to the $`x(q)`$-function describing the replica-symmetry breaking (RSB) pattern in the Parisi’s scheme, which is related to the overlap distribution function via $`P(q)=\frac{\mathrm{d}x(q)}{\mathrm{dq}}`$. This conjecture was supported both by numerical simulation and analytic work (see, however, also ref.).

Experimental studies on the FDR of SG have been hampered for a long time by the difficulty in performing high-precision measurements of correlations (noise measurements), although some interesting preliminary results were reported. Recently, however, a remarkable experiment by Hérisson and Ocio for an insulating Heisenberg SG CdCr1.7In0.3S4 has eventually opened a door to experimental access to the FDR of SG. Some comparison was already made between these expeirmental results and the numerical results obtained by off-equilibrium simulation on certain SG models.

Meanwhile, it should be remembered that all numerical results of the FDR so far available are limited to the Ising-like SG models, which represent an extremely anisotropic limit . By contrast, the SG material studied in ref. was more or less Heisenberg-like. Recent experimental and numerical studies suggested that both equilibrium and off-equilibrium properties might differ significantly between the Ising and Heisneberg SGs. Under such circumstances, in order to make a direct link between theory and experiment, it is clearly desirable to study the Heisenberg-like SG where magnetic anisotropy is weak. The purpose of the present Letter is to perform extensive off-equilibrium simulations on such a weakly anisotropic Heisenberg-like SG model, and numerically investigate its FDR. Interestingly, the calculated FDR of the three-dimensional (3D) Heisenberg SG exhibits a feature of the so-called one-step RSB.

I consider the weakly anisotropic classical Heisenberg model whose Hamiltonian is given by

$$=\underset{<ij>}{}(J_{ij}𝐒_i𝐒_j+D_{ij}^{\mu \nu }S_i^\mu S_j^\nu )h\underset{i}{}S_i^z,$$
(2)
where $`𝐒_i`$ =$`(S_i^x,S_i^y,S_i^z)`$ is a three-component unit vector at the $`i`$-th site, and the sum runs over all nearest-neighbor pairs of a 3D simple cubic lattice with $`N=L^3`$ spins. $`J_{ij}`$ is the isotropic random exchange coupling taking the value $`J`$ or $`J`$ with equal probability ($`\pm J`$ or binary distribution), $`D_{ij}^{\mu \nu }`$ ($`\mu ,\nu =x,y,z`$) is the random exchange anisotropy which is assumed to be symmetric ($`D_{ij}^{\mu \nu }=D_{ij}^{\nu \mu }`$) and uniformly distributed between the interval \[$`D`$,$`D`$\], and $`h`$ is a magnetic field applied along $`z`$-direction. Aimed at clarifying the properties in the limit of weak anisotropy, I assume here a rather weak anisotropy of $`D/J=0.01`$. The SG transition temperature of this model estimated from equilibrium Monte Carlo (MC) simulation is $`T_g/J0.21`$.

Dynamical Monte Carlo simulation is performed according to the standard single spin-flip heat-bath method. At time zero, I quench the system from an infinite temperature to a working temperautre $`T`$ below $`T_g`$, and wait in zero field during the time $`t_w`$. In calculating the response, a weak DC field of intensity $`h`$ is applied, and subsequent growth of the magnetization per spin, \[$`<m_z(t+t_w)>`$\], is recorded at time $`t+t_w`$ ($`<\mathrm{}>`$ and \[$`\mathrm{}`$\] are thermal average and average over quenched randomness). In calculating correlation, I measure the two-time correlation function of magnetization at times $`t_w`$ and $`t+t_w`$, $`C(t;t_w)=[<\stackrel{}{m}_z(t_w)\stackrel{}{m}_z(t+t_w)>]`$, always staying in zero field in this case.

The integrated FD relation eq.(2) yields the zero-field cooled (ZFC) susceptibility $`\chi [<m_z(t_w+t)>]/h`$ as,

$$\chi (t;t_w)=\frac{1}{3k_BT}_{C(t;t_w)}^1X(C^{})dC^{},$$
(3)
where the factor $`\frac{1}{3}`$ takes care of the number of components of Heisenberg spins.

The lattice size mainly studied is $`L=32`$ with periodic boundary conditions. I generate total of $`10^6`$ Monte Carlo steps per spin (MCS) in each run, with $`t_w=2.5\times 10^4`$ or $`10^5`$ MCS. Sample average is taken over 40-160 independent bond realizations.

The calculated spin autocorrelation functions are shown in Fig.1 as a function of observation time scaled by the waiting time, $`t/t_w`$, for several temperatures below $`T_g`$. The decay of the autocorrelation at lower temperatures occurs in two steps. Near the end of the quasi-equilibrium regime, the decay curves tend to level off exhibiting a plateau-like structure, which is expected to correspond to the static Edwards-Anderson order parameter $`q_{\mathrm{EA}}`$. Furthermore, at lower temperatures $`T/J=0.10`$ and 0.05 the two curves for different $`t_w`$ cross around $`t/t_w1`$, and at $`t>t_w`$, the data for larger $`t_w`$ lie above the one for smaller $`t_w`$ (superaging). Such a superaging behavior means that the aging is apparently more enhanced than the one expected from the naive $`t/t_w`$-scaling. The observed superaging of spin correlations is similar to the one previously observed in the Heisenberg SG with the Gaussian coupling. At higher temperatures $`T/J=0.15`$ and 0.20, by contrast, the curve for longer $`t_w`$ lies slightly below the one for shorter $`t_w`$ (subaging), or nearly comes on top of it for longer $`t`$ (near full aging). To examine the robustness of the observed aging behavior against the system size and the waiting time, I show in the inset the autocorrelation for the smaller size $`L=16`$ for the temperatures $`T/J=0.15`$ and 0.05, with $`t_w=5\times 10^3`$ and $`2.5\times 10^4`$. The superaging/subaging tendency observed for $`L=32`$ can also be seen here.

Hence, whether the spin correlation exhibits superaging or subaging apparently depends on the bath temperature, superaging at lower temperatures and subaging (or near full aging) at higher temperatures. In the present case, the borderline temperature is around $`T/J0.15`$, corresponding to $`0.7T_g`$. In the recent noise experiment by Hérisson and Ocio, subaging behavior is observed at $`T0.8T_g`$. It might be interesting to see experimentally whether the superaging behavior as observed here ever arises at lower temperatures. In real experiment, however, care needs to be taken to an inevitable cooling-time effect which might give some bias toward apparent subaging.

In the lower panel of Fig.2, I show the growth of the ZFC susceptibility $`T\chi (t;t_w)`$ as a function of $`t/t_w`$ at several temperatures. I applied a very week field of intensity $`h/J=0.01`$. A word of caution is in order here. Generally, applied fields should be sufficiently weak so that one is in the linear response regime. In the previous simulations on the Ising SG, the field intensity of $`h/J=0.1`$ turned out to be weak enough. In the case of Heisenberg SG, however, still weaker field appears to be necessary to guarantee the linearity of the response. This is illustrated in the upper panel of Fig.2 where I show the $`t`$-dependence of the ZFC susceptibility at $`T/J=0.15`$ for three different field intensities, $`h/J=0.05,0.02`$ and $`0.01`$. Some deviation is discernible between these curves at longer $`t`$, suggesting that the requirement of the linearity is rather severe in the Heisenberg case. In the following, I show the response data for the weakest field studied, $`h/J=0.01`$, where the linearity seems almost satisfied in the investigated time range.

Indeed, such a strong nonlinearity of the response appears to be even more enhanced in the isotropic limit $`D=0`$. I also made a preliminary simulation on the fully isotropic Heisenberg SG with $`D=0`$ at a temperature $`T/J=0.15`$ to study its response, with varying the field intensity $`H/J=0.05,0.02,0.01`$ and 0.005. While, for a field of moderate intensity $`H/J=0.05`$, the response $`\chi (t)`$ of the isotropic system $`D=0`$ is almost common with the one of the weakly anisotropic system $`D/J=0.01`$, on decreasing the field intesnity, $`\chi (t)`$ of the isotropic system constantly gets larger at longer observation time beyond the corresponding value for $`D/J=0.01`$, without showing any tendency of saturation up to $`H/J=0.005`$. This strongly suggests that the field scale associated with the linear response is closely correlated with the strength of the mangetic anisotropy $`D`$, although its detailed properties are yet to be clarified.

As can be seen from the lower panel of Fig.2, the curve for longer $`t_w`$ tends to lie slightly above the one for shorter $`t_w`$ (subaging), whereas for $`t>>t_w`$ the two curves for different $`t_w`$ merge asymptoticaly (full aging). The superaging behavior, which has been seen in the correlation, is not clearly visible here in the reponse. Experimentally, response of SG usually exhibits a weak subaging or near full aging, which seems consistent with the present result.

In Fig.3(a), I show a parametric plot $`T\chi (t;t_w)`$ versus $`C(t;t_w)`$ for several temperatures. The straight line in the figure is the FDT line, $`T\chi =(1C)/3`$. In the short-time quasi-equilibrium regime, the data lie on the FDT line, and deviate from the line in the long-time aging regime. In the aging regime, the data for longer $`t_w`$ tend to lie above the data for shorter $`t_w`$, slightly, but systematically. Such a systematic drift of the data with varying $`t_w`$ is a common aspect observed both in experiment and in simulations on the Ising SG .

In Fig.3(b), the data for longer $`t_w`$ are replotted in the form of $`\chi (t;t_w)`$ versus $`C(t;t_w)`$. One sees that the data in the aging reime at various temperatures lie on top of each other, indicating that $`\chi `$ is temperature independent in the aging regime, apparently satisfying Parisi-Toulouse hypothesis.

Remarkable in Fig.3 is the strikingly linearity of the plot in the aging regime, although some curvature is discernible in the part where the data begin to deviate from the FDT line. In particular, the data in the aging regime appear to come to the $`C=0`$ axis with a nonzero tangent. Such a behavior seems distinct with the behavior of the Ising SG where the data exhibit some more curvature, and appear to come to the $`C=0`$ axis almost horizontally, or at least be consistent with a vanishing tangent at $`C=0`$. By making a linear fit of the data in the aging regime in Fig.3(b), I estimate the slope to be about 0.8, which corresponds to the effective temperature $`T_{\mathrm{eff}}0.42J2T_g`$, irrespective of the bath temperature $`T(<T_g0.21J)`$.

Such a one-step-like behavior of the FDR, though familiar in structural glasses, may sound surprising in SG. However, this observation finds a natural explanation in the recently developed chirality scenario of SG transition, which ascribes the true order parameter of the SG order to the chirality. In this scenario, chirality exhibits a one-step-like RSB in the ordered state (chiral-glass state), which is manifested in the SG order in real Heisenberg-like SG via the weak random magnetic anisotropy. Thus, the chirality theory predicts the occurrence of a one-step-like RSB in the SG ordered state of real Heisenberg-like SG, which, in its off-equilibrium dynamics, might well be reflected in a one-step-like behavior of the FDR. In particular, a nonzero tangent is expected at $`C=0`$ for the FDR, which corresponds to the delta-function peak in the static overalp distribution function $`P(q)`$ at $`q=0`$. The present numerical observation seems fully consistent with such an expectation from the chirality scenario.

Now, I wish to compare the present numerical result of the FDR with the recent experiments. The one-step-like linear behavior observed in the present simulation seems at least not inconsistent with the experimental data of refs., although the data of ref. appear to exhibit some curvature showing a tendency to level off toward $`C=0`$. It would be interesting to experimentally explore further deep into the aging regime (smaller $`C`$ regime), to see whether a finite tangent persists or not at $`C0`$. Meanwhile, the experimentally determined effective temperautre of the SG state of CdCr1.7In0.3S4 was $`T_{\mathrm{eff}}30K1.9T_g`$ ($`T_g`$ 16.2K) at the measuring temperature $`T=13.3K`$, which is in good agreement with the present estimate of $`T_{\mathrm{eff}}`$ given above.

It should be noticed that CdCr1.7In0.3S4, though basically a Heisenberg-like magnet, might possess a bit stronger anisotropy than the very weak anisotropy assumed here ($`D/J=0.01`$). Such Ising-like tendency of CdCr1.7In0.3S4 might be a possible cause of the curvature observed in the $`\chi `$-$`C`$ plot of ref.. It would then be highly interesting, both experimentally and numerically, to investigate $`T_{\mathrm{eff}}`$ at various bath temperatures for various systems with varying degrees of anisotropy.

In summary, I studied the fluctuation-dissipation ratio of the 3D Heisneberg SG with weak random anisotropy by off-equlibrium MC simulation. The calculated FDR exhibits a one-step-like behavior with the effective temperature of the SG state $`T_{\mathrm{eff}}2T_g`$ irrespective of the bath temperature. The observed one-step-like behavior of the FDR is interpreted in terms of the recently developed chirality scenario of SG transition.

The author is thankful to M.Ocio, E.Vincent and H.Yoshino for useful discussion. The numerical calculation was performed on the Hitachi SR8000 at the supercomputer center, ISSP, University of Tokyo.


text:
# Anisotropic optical conductivities due to spin and orbital orderings in LaVO3 and YVO3: First-principles studies

## I Introduction

The strong couplings among the spin, lattice and charge degrees of freedom in transition-metal oxides (TMO) are essentially mediated by the orbital degree of freedom (ODF), which plays a crucial role in controlling the phases and various physical properties Orbital ; LSMO ; JPC . The direct observation of orbital structure is difficult, yet several experiments X-ray ; PCMO ; LMO  have been developed to detect the anisotropy induced by spin and orbital orderings. Among them, the measurement of anisotropic optical conductivity PCMO ; LMO  by using polarized light can provide us with useful information. The low-energy optical excitations below the strong O $`2p`$ to transition-metal $`3d`$ charge-transfer peak mostly come from the transition-metal $`3d`$-to-$`3d`$ transitions. Those transitions reflect sensitively the spin and orbital structures of the system through optical transition matrix elements, and show anisotropy when spin and orbital are cooperatively ordered Millis ; Igor . Nevertheless, the proper analysis of experimental anisotropic optical spectra requires the detailed understanding of electronic and magnetic structures.

Both LaVO3 and YVO3 are insulators with a $`Pbnm`$ orthorhombic unit cell with $`abc/\sqrt{2}`$ at room temperature. There are two $`3d`$ electrons per V3+ site. Synchrotron X-ray and neutron diffraction results LVO  suggested that LaVO3 undergoes a magnetic phase transition at 143K Miyasaka2  and a structural phase transition at 140K. The low temperature phase has the C-type antiferromagnetic (AF) spin configuration (i.e., ferromagnetic (FM) coupling along the $`c`$-axis and AF coupling in the $`ab`$-plane). Due to the Jahn-Teller distortion, one of the V-O bond is longer than other two in the VO6 octahedron. The longer bond lies in the $`ab`$-plane and its orientation alternates for the neighboring V sites in the plane. The stacking of the longer bonds also alternates along the $`c`$-axis. Hereafter we call this kind of distortion the G-type Jahn-Teller distortion. This low temperature phase has P21/$`a`$ crystal symmetry.

The structural and magnetic phases for YVO3 are quite complicated YVO1 ; YVO2 ; YVO3 . With lowering the temperature, this compound first undergoes a structural phase transition at 200K from a disordered phase to the G-type Jahn-Teller distorted structure, the same structure as the low temperature phase of LaVO3. Then the C-type AF ordering develops at 116 K ($`T_{N1}`$). With further lowering the temperature to 77K ($`T_{N2}`$), another structural and magnetic phase appears. The low temperature ($`<`$77K) phase recovers the $`Pbnm`$ crystal symmetry with the C-type Jahn-Teller distortion (i.e., the longer bonds stack along the $`c`$-axis in the same orientation rather than alternately). The magnetic structure of this low temperature phase is G-type AF structure (i.e., AF coupling both in the $`ab`$-plane and along the $`c`$-axis). Strong temperature-induced magnetization reversal can be observed at $`T_{N1}`$ and $`T_{N2}`$ YVO4 .

Sawada and Terakura studied the electronic and magnetic structures of LaVO3 and YVO3 by using the full-potential linearized augmented-plane-wave (FLAPW) method. They first compared the results sawada1  between LDA (local density approximation) and GGA (generalized gradient approximation), and then applied the LDA+$`U`$ method LDAU  to LaVO3 sawada2 . They found that the LDA and GGA are not sufficient, and LDA+$`U`$ is necessary in order to predict the low temperature phase correctly. Recently, the polarized optical conductivities of LaVO3 and YVO3 were measured by Miyasaka et al. Miyasaka  and very clear anisotropy was observed. To understand the implications of those spectra, we developed the plane-wave pseudopotential method based on LDA+$`U`$ to calculate the optical conductivity and studied the effects of spin and orbital orderings on the anisotropy. The experimental spectra of both LaVO3 and YVO3 at low temperature can be qualitatively explained by our calculations, while the studies for the intermediate temperature phase ($`77K<T<116K`$) for YVO3 suggest the complication of magnetic and orbital structures. In Section II of this paper, we will describe our method, and the results are discussed in Section III.

## II Method

The Vanderbilt type ultra-soft pseudopotential PP  is useful not only for efficient calculations for transition-metal oxides but also for implementing the LDA+$`U`$ method to treat effects of strong correlation. In the LDA+$`U`$ method, the strong Coulomb interaction is explicitly taken into account in the subspace of localized orbitals through a Harteree-like scheme. The detailed description of our LDA+$`U`$ scheme was given in Ref.\[JPC, \].

The inter-band optical conductivity is calculated from the converged Kohn-Sham wave functions $`|\psi _{n𝐤}`$ and eigen values $`E_n(𝐤)`$ by using the following Kubo formula Kubo  (in Ry units):

$`\sigma _{\alpha \beta }(\omega )`$ $`=`$ $`{\displaystyle \frac{16}{V}}{\displaystyle \underset{𝐤n}{}}if_{n𝐤}{\displaystyle \underset{m}{}}{\displaystyle \frac{1}{\omega _{mn}^2(\omega +i\delta )^2}}`$ (1)
$`\left[{\displaystyle \frac{\omega +i\delta }{\omega _{mn}}}Re(\pi _{nm}^\alpha \pi _{mn}^\beta )+iIm(\pi _{nm}^\alpha \pi _{mn}^\beta )\right]`$
where $`\alpha `$ and $`\beta `$ (=$`x,y,z`$) are indices for directions, $`\omega `$ is the excitation energy, $`V`$ is the volume of the unit cell, $`n`$ and $`m`$ are band indices, $`f_{n𝐤}`$ is the Fermi distribution function, $`\omega _{mn}=E_m(\mathrm{k})E_n(\mathrm{k})`$ and $`\delta `$ is the lifetime broadening ($`\delta `$=0.01Ry in this work), $`\pi _{nm}^\alpha =\psi _{n𝐤}|(i_\alpha )|\psi _{m\mathrm{k}}`$ are the matrix elements of the momentum operator. The calculations for the matrix elements $`\pi _{nm}^\alpha `$ require the all electron wave-functions $`\psi _{n𝐤}`$, which can be obtained from the following core compensation form Fujiwara ; Matrix :

$$|\psi _{n𝐤}=|\varphi _{n𝐤}+\underset{i}{}\{|\psi _i|\varphi _i\}\beta _i|\varphi _{n𝐤}$$
(2)
where $`\varphi _{n𝐤}`$ are the pseudo-wave-functions obtained from the self-consistent pseudopotential calculations, $`i`$ is the index for atomic orbitals, $`\psi _i`$ and $`\varphi _i`$ are atomic all-electron and pseudo- wave functions respectively, $`\beta _i`$ are the localized functions as defined in Ref.\[PP, \]. Therefore, the matrix elements of momentum operator can be obtained as Fujiwara ; Matrix :

$`\pi _{nm}^\alpha `$ $`=`$ $`\psi _{n𝐤}|(i_\alpha )|\psi _{m𝐤}`$ (3)
$`=`$ $`\varphi _{n𝐤}|(i_\alpha )|\varphi _{m𝐤}+{\displaystyle \underset{ij}{}}\varphi _{n𝐤}|\beta _i\{\psi _i|(i_\alpha )|\psi _j`$
$`\varphi _i|(i_\alpha )|\varphi _j\}\beta _j|\varphi _{m𝐤}`$
Practically, the core contribution (second term of eq.(3)) can be calculated in the pseudopotential generation process and stored as input of self-consistent calculations. The present process has been well checked by using LaMnO3 as an example Millis ; Igor . Throughout the calculations, 30Ry has been used for the cutoff energy of plane-wave expansion, and we use $`(6\times 6\times 4)`$ mesh for the k-points in the linear tetrahedron method with the curvature correction. The parameter $`U_{eff}`$ in LDA+$`U`$ scheme is chosen to be about 3.0eV in order to reproduce the experimental band gaps gap ; Miyasaka ; JPC .

## III Results and Discussions

### III.1 Electronic structures

The unit cell and coordinates are defined in Fig.1. Four V atoms, say V-1, V-2, V-3 and V-4, are included in the unit cell. Following the common convention, we defined the $`x`$, $`y`$ and $`z`$ directions as the , \[1̄10\] and  directions of the unit cell respectively. Three structures, LaVO3 at 10K LVO , YVO3 at 65K YVO3 , and YVO3 at 100K YVO3  are treated here, which have the G-type, C-type and G-type Jahn-Teller distortions, respectively. For each fixed structure, relative stability is studied among four kinds of collinear magnetic structures: C-type AF, G-type AF, A-type AF(i.e., FM layers coupled antiferromagneticaly along the $`c`$-axis), and FM spin ordering (SO) states.

Each of the above Jahn-Teller distortions is accompanied by the same type of orbital ordering (OO) and stabilizes a specific related magnetic structure. In the present case, our calculations suggest that the G-type and C-type OO favor the C-type and G-type AF SO, respectively. This result is consistent with experimental observations and also with the previous calculations sawada1 ; sawada2  and unrestricted Hartree-Fock studies Mizokawa . Now we concentrate on the discussion for the electronic structures of the lowest energy magnetic state of each structure. They are A) LaVO3 10K with G-OO and C-SO; B) YVO3 65K with C-OO and G-SO; C) YVO3 100K with G-OO and C-SO. The obtained magnetic moments for these three states are all about 1.7$`\mu _B`$/V. The calculated electronic projected densities of states (PDOS) are summarized in Fig.2, where different orbitals are shown by different colors. The O-$`2p`$ and V-$`e_g`$ states are not plotted.

For A), the occupied electronic configuration can be nominally expressed as V-1: $`d_{xy}^{}d_{yz}^{}`$; V-2: $`d_{xy}^{}d_{zx}^{}`$; V-3: $`d_{xy}^{}d_{zx}^{}`$; V-4: $`d_{xy}^{}d_{yz}^{}`$. One of the two electrons on each V site will occupy the $`d_{xy}`$ orbital, and another electron will occupy the $`d_{yz}`$ or $`d_{zx}`$ orbital alternately from one V atom to its neighboring V atoms, resulting in G-OO. The C-SO is manifested as the up spin state for V-1 and V-3, and the down spin state for V-2 and V-4. Due to deviation from the cubic structure, certain degree of mixture of orbitals can be observed: for example, the small occupation of $`d_{zx}^{}`$ orbital (green line) for V-1 site. Note here that, in our calculation, for each fixed structure and spin configuration the orbital polarization is fully relaxed self-consistently. The calculated electronic and magnetic structures of YVO3 in the intermediate temperature (100K) phase (panel C in Fig.2) can be understood in the same way as the low temperature phase of LaVO3 in terms of the same spin and orbital orderings. This can be seen from the similarity of the panel A) to the panel C) in Fig.2.

For the low temperature phase of YVO3 (panel B in Fig.2), the situation is different. The nominal electronic occupations can be understood as V-1: $`d_{xy}^{}d_{yz}^{}`$; V-2: $`d_{xy}^{}d_{zx}^{}`$; V-3: $`d_{xy}^{}d_{yz}^{}`$; V-4: $`d_{xy}^{}d_{zx}^{}`$. As for the OO and SO in the $`ab`$-plane, the present situation is the same as those of A) and C). However, the OO and SO along the $`c`$-axis are different. In the present case, all the V atoms along a given $`c`$-axis have the same orbital occupation, while those belonging to the nearest neighbor $`c`$-axes have different orbital occupations. For instance, the $`d_{yz}`$ orbital is occupied for both V-1 and V-3 sites. This C- OO leads to stability of the G-SO through AF superexchange. Comparing LaVO3 with YVO3, we can find strong mixture of orbitals in YVO3. This is due to the enhanced structural distortion in YVO3 compared with LaVO3. The V-O-V angles are about 157 degrees in LaVO3, while they are reduced to about 144 degrees in YVO3.

Similar analysis was made for all other magnetic phases of these three structures. Among several results obtained, we noticed the following interesting and possibly important feature: for a fixed crystal structure, a change in the magnetic structure will not cause any significant change in the orbital ordering. It is likely that the orbital structure is mostly determined by the specific structure distortion in the present case.

### III.2 Optical conductivities

The results for optical conductivity are summarized in Fig.3. Experimentally, two peak structures ($`\alpha `$ and $`\beta `$) are observed for E//$`c`$ in both compounds, with peak $`\beta `$ located at higher energy than peak $`\alpha `$. For LaVO3, peak $`\alpha `$ has a very sharp structure at low temperature and is significantly suppressed above the transition temperature. Peak $`\beta `$ is quite weak and almost temperature independent. In YVO3, on the other hand, peak $`\beta `$ has a larger weight with strong temperature dependence and peak $`\alpha `$ is weak with only little temperature dependence. For both LaVO3 and YVO3, the E//$`a`$ spectra are quite broad and almost temperature insensitive.

#### III.2.1 LaVO3 low temperature phase:

For LaVO3 at 10K, the G-OO with C-SO state is the most stable state. We first analyze the case of E//$`c`$, where we consider the inter-site transition between V-1 and V-3 as the transition dipole is along the $`c`$-axis. The calculated optical conductivity for C-AF in Fig.3 shows clearly a sharp peak corresponding to the experimental peak $`\alpha `$. Looking back to the calculated PDOS in Fig.2, and taking the transitions from V-1 site to other sites as examples, we can assign the sharp peak $`\alpha `$ for E//$`c`$ to the transition from V-1-$`d_{yz}^{}`$ to V-3-$`d_{yz}^{}`$ as denoted by the solid red arrow in Fig.2. This transition is not allowed if the magnetic structure along $`c`$-axis is AF, like in the G-AF and A-AF states, where no peak is obtained around the same position of peak $`\alpha `$. Therefore, the peak $`\alpha `$ should be suppressed above the magnetic transition temperature as observed in experiment. On the other hand, peak $`\beta `$ seen in experiment does not exist in the calculated spectra for C-AF. Since the spectral weight of peak $`\beta `$ is very small and temperature insensitive in experiment, we speculate that this peak may come from certain component of imperfect spin ordering along the $`c`$-axis. For example, let us reverse the spin of V-3 site in Fig.2A. The transition from V-1-$`d_{yz}^{}`$ to V-3-$`d_{yz}^{}`$ located at higher energy (denoted by the red dashed arrows in Fig.2) will be allowed and contribute to a sharp peak near the position of peak $`\beta `$, as shown in the spectra for the G-AF and A-AF state for E//$`c`$. Before moving to YVO3, we briefly discuss the case of E//$`a`$, where the intersite electronic transitions between V-1 and V-2 are important. The two transitions from V-1-$`d_{xy,yz}^{}`$ to V-2-$`d_{xy,yz}^{}`$ (denoted as solid blue and red arrows in Fig.2) are allowed for the $`ab`$-plane spectra, which show a broad structure due to the broad band width of unoccupied minority spin states. These $`ab`$-plane transitions produce a structure in E//$`a`$ curve at the position of peak $`\beta `$ of E//$`c`$ curve. Due to the doubling of transition paths, one may expect a strong $`ab`$-plane spectral weight. However, by calculating the matrix elements, the actual $`ab`$-plane spectrum is not so much weighted due to the longer bonds in the $`ab`$-plane. The shoulder in the experimental E//$`a`$ curve at about 1.5 eV, i.e., the energy of peak $`\alpha `$ in the E//$`c`$ curve may originate from the spin disordering in the $`ab`$-plane. First we note that a very tiny peak is seen at this energy in the C-AF ground state configuration. This structure mainly comes from the transition from the occupied V-1-$`d_{zx}^{}`$ component to a small V-2-$`d_{zx}^{}`$ component just above the Fermi level. However, this structure is too weak to explain the shoulder at 1.5 eV. If the spin state between V-1 and V-2 may become parallel like in A-AF and FM, the transition corresponding to the red dashed arrow may become allowed and produces a peak as shown in Fig.3.

From the above assignment, some important parameters can be estimated by using the Hartree-Fock model. The peak position of $`\alpha `$ should corresponds to energy $`UJ`$, and peak $`\beta `$ corresponds to $`U+J`$, where $`U`$ and $`J`$ are on site Coulomb and exchange parameters. The estimated values for $`U`$ and $`J`$ are 2.2eV and 0.6eV from our calculations, and about 2.1eV and 0.32eV from experiments for LaVO3. The smaller $`J`$ parameter estimated from experiments may suggests the spin canting or fluctuation at elevated temperature, especially for YVO3 as discussed below.

#### III.2.2 YVO3 at low temperature (T$`<`$77K):

Now let us discuss the low temperature phase of YVO3. In this case, the C-OO with G-SO state is the most stable state. As the results, the strong peak $`\beta `$ for E//$`c`$ can be explained as the transition from V-1-$`d_{yz}^{}`$ to V-3-$`d_{yz}^{}`$ as noted by the solid red arrow in Fig.2B with energy $`U+J`$. This transition is not allowed for the FM coupling along the $`c`$-axis as in the case of C-AF or FM state, and should show strong temperature dependence as observed in experiment. As for the small peak $`\alpha `$, the situation for C-OO is different from the case of LaVO3 with G-OO. In the present case of C-OO, the significant mixture of different orbitals under strongly distorted VO6 environment is crucially important to produce this small peak $`\alpha `$ located at energy $`UJ`$ (corresponding to the transition as noted by the green arrow in Fig.2B). Let us explain the situation in more details. If there is no orbital mixing (the inter-site hybridization for the same orbitals still exists), $`d_{yz}`$ is fully occupied and $`d_{zx}`$ is empty in the majority spin state both at V-1 and V-3. The unoccupied $`d_{zx}^{}`$ at V-1 hybridizes with unoccupied $`d_{zx}^{}`$ (not $`d_{yz}^{}`$) at V-3 to produce a small $`d_{zx}^{}`$ component at V-3 site at the energy of majority spin empty state. In this case, the weight of the transition from V-1-$`d_{zx}^{}`$ to V-3-$`d_{zx}^{}`$ is zero because of the zero occupation of V-1-$`d_{zx}^{}`$ state, and the small peak $`\alpha `$ should not exist. However, as already mentioned the orbital mixing between $`d_{yz}`$ and $`d_{zx}`$ is significant due to the lattice distortion and produces the partial occupation of V-1-$`d_{zx}^{}`$ state (green line in Fig.2B). This will contribute to the small peak $`\alpha `$. We should emphasize here that by keeping the C-OO any magnetic coupling along the $`c`$-axis will produce a peak around $`\alpha `$ only through the orbital mixing and therefore the peak $`\alpha `$ will never be strong, in contrast to the case of LaVO3. Nevertheless, those states with different orbital ordering, like the intermediate temperature phase with G-OO and C-SO, can contribute to the peak structure around $`\alpha `$ as shown in Fig.2C.

#### III.2.3 YVO3 at intermediate temperature (77K$`<`$T$`<`$116K):

The observed spectra for the intermediate phase of YVO3, which has G-OO and C-SO, is hard to be explained by our calculations. Our calculations suggest a picture similar to that of the low temperature phase of LaVO3, because the two systems have the same spin and orbital orderings. However, the observed spectra is quite similar to the low temperature phase of YVO3, which has different spin and orbital orderings. In particular, the observed peak $`\beta `$ is stronger than peak $`\alpha `$ and temperature dependent, while the calculations suggest the opposite. One possible scenario to explain the observed picture is to suggest the persistence of low temperature phase (C-OO and G-SO) at elevated temperature, or at least certain mixture of other magnetic states, like G-OO with G-SO or G-OO with A-SO states. This argument can be supported by the following facts. First, the small $`J`$ parameter (about 0.25eV) estimated from experiment suggests the possibility of strong canting or magnetic fluctuation at elevated temperature (100K). Second, the recent neutron experiment Keimer  on this compound actually suggests the existence of G-type spin canting and significant reduction of magnetic moment at 100K. Nevertheless, according to our calculations, to be able to reproduce the observed shape, substantial (more than 50 percent) mixture of low temperature phase is required.

In conclusion, we developed the first-principles plane-wave-pseudopotential method based on LDA+$`U`$ to calculate the inter-band optical conductivity. We calculated the anisotropic optical conductivities of LaVO3 and YVO3 for different orbital and spin ordered phases, and studied the effects of spin and orbital ordering on the anisotropy. The experimentally observed spectra for both LaVO3 and YVO3 at low temperature can be qualitatively explained by our calculations. On the other hand, our calculation for the intermediate temperature phase for YVO3 suggests that substantial mixture of low temperature phase may persist at elevated temperature.

###### Acknowledgements.

The authors appreciate Prof. Y. Tokura and Dr. S. Miyasaka for fruitful discussions and providing their experimental data. The authors also acknowledge the valuable discussion with Dr. I. V. Solovyev and Dr. Y. Motome.


text:
# 1 Introduction

## 1 Introduction

In a series of lattice studies - the gluon propagator in QCD has been computed at large momenta, and it was shown that its behavior was compatible with the perturbative expectation provided a rather large $`1/p^2`$ correction was considered. In an OPE approach this correction has been shown  to stem from an $`A^2`$ gluon condensate which has not to vanish since the calculations are performed in the Landau gauge.

In the deep infrared (IR) region, where the perturbative approach is completely meaningless, the present knowledge of the coupling constant is not so clear, in spite of all the effort that has been dedicated for years (See  and references therein).

Lattice calculations provide a unique laboratory to obtain the behavior of the coupling at scales below the hadronization scale, where a complete understanding of the non-perturbative coupling would be a very important step towards the comprehension of hadronization. In this framework, the non-perturbative coupling has been computed from different vertices, the quark-gluon vertex , the ghost-gluon vertex , the three-gluon vertex, different propagators , etc.

Instantons  have been proposed, via the instanton liquid picture, to describe a number of non-perturbative phenomena in QCD, and particularly to explain the low part of the Dirac operator spectrum and hence the genesis of the chiral Goldstone boson, see - to mention only a few papers.

Instanton studies on the lattice have used essentially the cooled gauge configurations, -, which allow to see instanton-like structures. These results have been used to introduce a new definition of the strong coupling constant in the IR .

This cooling method has been criticized  as creating a distortion on the original thermalised gauge configuration, and it was claimed that a direct study of the local chirality on a thermalized gauge configuration contradicted the instanton liquid picture. However other authors, , concluded from a similar analysis that the dominance of instantons on topological charge fluctuations is not ruled out by local chirality measurements.

In this letter we study another observable, namely the strong coupling constant $`\alpha _{\mathrm{MOM}}`$ in the deep IR region on thermalised gauge configurations and we show that it strongly supports the instanton liquid picture.

Simultaneously we think that we provide a very simple and appealing understanding of the IR behavior of $`\alpha _{\mathrm{MOM}}`$. This tends to confirm the claim presented in  that an instanton liquid might explain the $`<A^2>`$ condensate observed via power corrections to the perturbative behavior of the gluon propagator and $`\alpha _{\mathrm{MOM}}`$ in the large momentum regime.

We will recall the lattice definition of $`\alpha _{\mathrm{MOM}}`$, derive the behavior of $`\alpha _{\mathrm{MOM}}`$ in an instanton liquid and compare the latter with numerical results in the low momentum region. We then use cooled gauge configurations to compare, as a test, the instanton density derived from $`\alpha _{\mathrm{MOM}}`$ to that which is directly observed from shape recognition. We then conclude.

## 2 Instanton background effect on $`\alpha _{\mathrm{MOM}}`$

### 2.1 Non-perturbative definition of $`\alpha _{\mathrm{MOM}}`$

Let us recall shortly the non-perturbative MOM definition of $`\alpha _s(p^2)`$  in Landau gauge. We consider the three-gluon Green function $`G_{}^{(3)}{}_{\mu _1\mu _2\mu _3}{}^{a_1a_2a_3}(p_1,p_2,p_3)`$ at the symmetric point, $`p_1^2=p_2^2=p_3^2\mu ^2`$.

The tree-diagram three-gluon vertex is given by $`g_sT^{tree}`$ with $`T^{tree}`$ defined by

$$T_{\mu _1\mu _2\mu _3}^{tree}=\left[\delta _{\mu _1^{}\mu _2^{}}(p_1p_2)_{\mu _3^{}}+\text{cycl. perm.}\right]\underset{i=1,3}{}\left(\delta _{\mu _i^{}\mu _i}\frac{p_{i\mu _i^{}}p_{i\mu _i}}{p_i^2}\right)$$
(1)
The three-gluon Green function may be expanded on a basis of tensors. We are interested in the scalar function $`G^{(3)}(\mu ^2,\mu ^2,\mu ^2)`$ which multiplies $`T^{tree}`$. It is obtained by the following contraction

$$G^{(3)}(\mu ^2,\mu ^2,\mu ^2)=\frac{i}{18\mu ^2}\frac{f^{a_1a_2a_3}}{24}G_{}^{(3)}{}_{\mu _1\mu _2\mu _3}{}^{a_1a_2a_3}(p_1,p_2,p_3)$$

$$\left[T_{\mu _1\mu _2\mu _3}^{tree}+\frac{(p_1p_2)_{\mu _3}(p_2p_3)_{\mu _1}(p_3p_1)_{\mu _2}}{2\mu ^2}\right]$$
(2)
The Euclidean two point Green function in momentum space writes in the Landau Gauge:

$$G_{}^{(2)}{}_{\mu _1\mu _2}{}^{a_1a_2}(p,p)=G^{(2)}(p^2)\delta _{a_1a_2}\left(\delta _{\mu _1\mu _2}\frac{p_{\mu _1}p_{\mu _2}}{p^2}\right)$$
(3)
where $`a_1,a_2`$ are the color indices ranging from 1 to 8.

Then the renormalised coupling constant is given by

$$g_R(\mu ^2)=\frac{G^{(3)}(p_1^2,p_2^2,p_3^2)Z_3^{3/2}(\mu ^2)}{G^{(2)}(p_1^2)G^{(2)}(p_2^2)G^{(2)}(p_3^2)}$$
(4)
where

$$Z_3(\mu ^2)=G^{(2)}(\mu ^2)\mu ^2$$
(5)
### 2.2 Solution in an instanton liquid

Let us consider an instanton liquid picture - i.e. a gauge field given by

$$A_\mu ^{(I)a}(𝐱)=\underset{i}{}R_{(i)}^{a\alpha }\overline{\eta }_{\mu \nu }^\alpha (x_\nu z_\nu ^i)\rho _i^2P\left(\frac{(xz^i)^2}{\rho _i^2}\right),$$
(6)
where $`z^i`$ ($`\rho _i`$) are the center (radius) of the instantons, $`\overline{\eta }_{\mu \nu }^\alpha `$ is known as ’t Hooft symbol, $`R_{(i)}^{a\alpha }`$ are color rotations embedding the canonical $`SU(2)`$ instanton into the $`SU(3)`$ gauge group, $`\alpha =1,3`$ ($`a=1,8`$) is an $`SU(2)`$ ($`SU(3)`$) color index, and the sum is extended over instantons and anti-instantons.

In order to take into account instanton deformation resulting from their interaction 222We assume a non-negligible instanton density. we do not assume that the radial function $`P(u)`$ is equal to $`2/(u^2(u^2+1))`$ as for ’t Hooft-Polyakov’s instanton.

The field’s Fourier transform is

$`\stackrel{~}{A_\mu ^{(I)a}}(𝐩)=i{\displaystyle \underset{i}{}}R_{(i)}^{a\alpha }\overline{\eta }_{\mu \nu }^\alpha e^{ikz^i}\rho _i^3{\displaystyle \frac{p_\nu }{p}}I(p\rho _i)`$ (7)
for $`p0`$ and $`\stackrel{~}{A_\mu ^{(I)a}}(0)=0`$. The function $`I(p\rho _i)`$ is given by

$$I(s)=\frac{4\pi ^2}{s}_0^{\mathrm{}}z^3𝑑zJ_2(sz)P(z);$$
(8)
$`J_2`$ being the second order Bessel J function.

From eqs. (3), (7) and the relation

$$G_{}^{(2)}{}_{\mu \nu }{}^{ab}(p)=\frac{1}{V}<\stackrel{~}{A_\mu ^a}(𝐩)\stackrel{~}{A_\mu ^b}(𝐩)>$$
(9)
where the average $`<\mathrm{}>`$ stands here for the average over instantons, we get

$$G^{(2)}(p^2)=\frac{n}{8}<\rho ^6I(p\rho )^2>$$
(10)
$`n`$ being the instanton density and $`\rho `$ being the instanton radius. When computing the result in eq. (10) we have used the relations concerning the $`\eta `$ tensors from the appendix A in ref.  and the orthogonality relation

$$\underset{a}{}R_{(i)}^{a\alpha }R_{(i)}^{a\beta }=\delta ^{\alpha ,\beta }<\underset{a}{}R_{(i)}^{a\alpha }R_{(j)}^{a\beta }e^{ip(z_iz_j)}>_{ij}0$$
(11)
For brevity we skip the derivation of the first of these equations. The second one is not exact but expresses the hypothesis 333In ref. , using variational methods it is shown that the color orientation of different instantons seems to be weakly correlated. that the color rotations are at random for different instantons as well as the phases $`e^{ip(z_iz_j)}`$. The cross-products are thus reasonably assumed to average to zero.

Similarly,

$$G^{(3)}(p^2,p^2,p^2)=\frac{n}{48p}<\rho ^9I(p\rho )^3>$$
(12)
where we have used again ref.  and

$$\underset{abc}{}R_{(i)}^{a\alpha }R_{(i)}^{b\beta }R_{(i)}^{c\gamma }f_{abc}=ϵ^{\alpha \beta \gamma }.$$
(13)
We skip again the derivation of this equation and again we neglect crossed terms for the same reason as in (11). The strong coupling constant is then given by

$$\alpha _{\mathrm{MOM}}(p)\frac{g_R^2}{4\pi }=\frac{1}{4\pi }\left[\frac{G^{(3)}(p^2,p^2,p^2)}{(G^{(2)}(p^2))^3}(p^2G^{(2)}(p^2))^{3/2}\right]^2=\frac{1}{18\pi }n^1p^4$$
(14)
where we have assumed, for simplicity, that all the instantons have equal radii; this will be discussed later. The very remarkable feature of this result is that it does not depend on the shape of the instanton-like structures i.e. on the function $`I`$ (that has all the information about the profile function $`P(u)`$), neither on the scale $`\rho `$ appearing in (6) i.e. on the instanton radius. It only depends on the instanton density $`n`$.

## 3 Lattice three gluon vertex.

In several lattice works, the scheme outlined in 2.1 has been used  to compute the running coupling constant in a quite wide range of lattice volumes and spacings. The region of high momenta has been precisely described according to the perturbative running plus non-perturbative corrections in an Operator Product Expansion framework (Figure 1(b)).

The smaller momenta, on the contrary, are not yet theoretically understood. The aim of this paper is to try an instanton interpretation at very low momentum, as far as possible from the perturbative regime. We will therefore make a fit of the deep IR region combining all points from different lattice settings in order to achieve enough statistics. The use of different lattice settings, with varying statistics, makes it difficult to estimate the errors with the usual jacknife method. Therefore, calling $`\chi _{\mathrm{min}}^2`$ the minimum $`\chi ^2`$, we estimate the errors by assuming that one standard deviation is reached when $`\chi ^2=\chi _{\mathrm{min}}^2+1`$ while, of course, the central value corresponds to $`\chi ^2=\chi _{\mathrm{min}}^2`$.

A quick inspection of the points in fig. 1(a) shows that even for very small momenta the scaling is very good, i.e. the simulations with different lattice spacings agree strikingly. We have used unusually low values of $`\beta `$ i.e. unusually large lattice spacings - and hence large volumes - in order to reach small momenta. The quality of the scaling for these small momenta as well as for larger ones makes us confident that we do not introduce a sizable bias with these small $`\beta `$’s. We take the ratios between lattice spacings for different $`\beta `$’s from ref.  and $`a^1(\beta =6.0)=1.97`$ GeV.

If we fit the low tail of the coupling (up to momenta $`0.8\mathrm{GeV}`$) by a power law, a power $`3.84(8)`$ is obtained, in good agreement with the expected power-four behavior.

Fixing now the power to be four, the density resulting from formula (14) is $`n=5.27(4)\mathrm{fm}^4`$, with $`\chi ^2/d.o.f.=3.8`$ (Figure 1(a)). This is in the right ballpark since several arguments  point toward a few $`\mathrm{fm}^4`$’s. The rather large $`\chi ^2/d.o.f.=3.8`$ is due to two points which have unusually small errors, maybe because of the small statistics used in this preliminary study. Furthermore an exact power 4 should not be taken too seriously since the instanton radii distribution can presumably distort this power law. Indeed the dispersion of the ’t Hooft instanton radii leads to an effective power smaller than four at small momenta, but the deviation from four is small.

So within this approach, we are able to compute the instanton density directly from the thermalised lattice, and we obtain a result which is not biased by a cooling procedure.

An important question arises here. How can we be sure that what we see are really instanton-like objects ? We have already noticed that the result in (14) is obtained for any radial profile of the semi-classical structures considered, provided the tensorial structure is that of eq. (6). But it is easy to see that any semi-classical field configuration different from eq. (6) would also produce a $`p^4`$ law but with a different prefactor. Therefore we might as well have seen other structures than instantons and thus our estimate of the density, which relies on the prefactor as compared to the one-instanton prediction, could be wrong.

In order to check our interpretation we appeal to cooled configurations. We insist that we do not use the controversial cooled configurations to infer the properties of the thermalised ones, but only to check our new method to estimate the instanton density against the instanton shape recognition (ISR) method which can only be applied after cooling. We cool the configurations according to the method described in  and compute the “strong coupling constant” 444For simplicity we call “coupling constant” this quantity computed according to the definitions in section 2.1 although being aware that in cooled configurations this denomination is not really appropriate. according to the scheme described section 2.1. The first striking result is that after cooling the coupling constant grows in the whole energy range (Figure 2). It reaches exceedingly large values at large momenta, the reason of which being the $`p^4`$ law and the large prefactor due to a small instanton density, see eq. (14).

We now make a fit to a $`p^4`$ law for $`\alpha _{\mathrm{MOM}}(p)`$ on lattice configurations which have been submitted to a large number of cooling sweeps (200) so that UV fluctuations should have disappeared leaving only semiclassical structures. We do not take in the fit the few smallest momenta for reasons which will be discussed soon. We compare the instanton density extracted via formula (14) applied to the $`p^4`$ fit of $`\alpha _{\mathrm{MOM}}(p)`$ to the instanton density coming from the geometrical “instanton shape recognition” (ISR) method described in . We obtain the qualitative agreement shown in table 1. Notice that these values for the instanton densities have nothing to do with the latter density in the thermalised configuration 555For simplicity we have used the lattice spacing of the thermalised configurations.. What is relevant is the fair agreement between both methods to estimate the instanton density.

We expect differences in table 1 between both estimates, mainly at small $`\beta `$, because the ISR method does not recognize small instantons in lattice units, which induces for ISR a systematic underestimate of the density . The general tendency in table 1 supports this argument, as both estimates of the density are closer for large values of beta 666As the lattice spacing is increased an increasingly large number of instantons are missed by the ISR method because they become too small in lattice units..

In figure 2(a) it can be seen that at low momentum the points for $`\alpha _{\mathrm{MOM}}`$ are below the fit. The log-log plot of the same quantity for different cooling sweeps in figure 2(b) confirms that the behavior at small momenta differs slightly from the large momenta one. In fact the detailed dependence of the slopes in the momentum and the number of cooling sweeps seems to be involved but it is striking that the slope stays always in the range three to five, i.e. close to the expected slope four.

Anyhow, why do the thermal configuration seem to agree at small momentum with the $`p^4`$ law, fig. 1(a), while the cooled configurations seem unexpectedly to agree with the same law only at larger momentum ? One might argue that at large distance instanton deformation  as well as instanton (anti-)instanton repulsion (attraction) might have been generated by the cooling itself 777During the cooling instanton anti-instanton pair annihilation occurs which confirms that correlations are generated by the cooling.. This would explain why the $`p^4`$ law observed at small momentum in the thermalised configurations tends to be distorted with cooling. Honestly this argument has to be submitted to closer scrutiny and for now we consider the detailed understanding of these slopes as an open question, but we would like to stress that anyhow the observed behaviour is never far from $`p^4`$.

## 4 Conclusion and discussion

* We have found that the lattice simulations indicate good scaling of $`\alpha _{\mathrm{MOM}}(p)`$ when the lattice spacing is varied, even at rather small $`\beta `$ when $`p`$ is small.
* We find

$$\alpha _{\mathrm{MOM}}(p)\frac{1}{18\pi }n^1p^4,\mathrm{for}p0.8\mathrm{GeV}$$
(15)
as expected from an instanton liquid picture and eq. (14).
* The fitted density

$$n=5.27(4)\mathrm{fm}^4$$
(16)
is in fair agreement with expectations.
* We have checked that the calculation of the instanton density from eq. (14) via a $`p^4`$ fit of $`\alpha _{\mathrm{MOM}}(p)`$ is comparable to a direct counting of instantons recognised from their shape. We take this as a convincing evidence that this new $`\alpha _{\mathrm{MOM}}`$-method to measure instanton density is reliable.

This makes it highly plausible that this $`\alpha _{\mathrm{MOM}}(p)p^4`$ is an effect of a liquid of instantons, i.e. that such a liquid of instantons indeed exists in the thermalised configurations and that the quantum fluctuations do not affect significantly $`\alpha _{\mathrm{MOM}}(p)`$ for $`p0.8`$ GeV.

These results open a Pandora box of new questions: can this simple explanation also apply to other definitions of $`\alpha _s`$, to other Green functions (the gluon propagator in particular) ? How is this interpretation related to Schwinger-Dyson or renormalisation group deduced small momentum behavior of these quantities ?

A look at figure 1 (b) shows a nice theoretical understanding (solid lines) of $`\alpha _{\mathrm{MOM}}(p)`$ both in the large (perturbative QCD + OPE) and small (instanton liquid picture) momentum regimes. How to understand better the transition between these two regimes ?

## 5 Acknowledgments

We are grateful to Dmitri Shirkov for illuminating discussions. This work was supported in part by the European Network ”Hadron Phenomenology from Lattice QCD” HPRN-CT-2000-00145 and by Picasso agreement HF2000-0056. F.S. is indebted to the Spanish Fundación Cámara for financial support.