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# Heat transport by lattice and spin excitations in the spin chain compounds SrCuO2 and Sr2CuO3

## I Introduction

The physics of one-dimensional (1D) magnetic systems has been of interest for some time but particularly significant progress, both in experiment and theory, has been made during the last several years. The related research activities have been growing because the quantum nature of low-dimensional low-spin systems promises a rich variety of phenomena to be explored. Among other features, the transport of energy in 1D magnetic systems is expected to be highly unusual. A number of models describing one-dimensional systems are integrable, implying, for instance, conservation of energy current and, as a consequence, ballistic energy propagation and divergent thermal conductivity. The question whether the energy transport is diffusive or ballistic is currently under active discussion for atomic as well as spin 1D systems.

The 1D Heisenberg $`S`$=1/2 systems with antiferromagnetic coupling between adjacent spins are of particular interest. It is well established that elementary excitations in such systems are not $`S`$=1 magnons but $`S`$=1/2 quantum solitons, commonly called spinons. Spinons can only be created or destroyed in pairs but they may be treated as free particles, at least at large spatial separation. The interaction of spinons, as quantum solitons, with structural defects and other quasiparticles, such as phonons, is poorly investigated both theoretically and experimentally, although in classical Heisenberg and Ising 1D magnetic systems, the interaction of solitons with defects, phonons, and magnons demonstrates a number of interesting features (for a review, see Ref. ).

In order to probe the features of energy transport in $`S`$=1/2 Heisenberg chains, only a limited number of experiments, such as inelastic neutron scattering or NMR, is available. In case of a sufficiently strong coupling between the phonon and the spin subsystems, the energy transport mediated by magnetic excitations can also be monitored via experiments probing the thermal conductivity. Although the spin-lattice interaction as well as the influence of defects and interchain interactions make the spin system non-integrable, an anomalous behavior of the spin-mediated thermal conductivity may, nevertheless, be expected. Establishing the heat transport carried by spin excitations may, in addition, reveal information concerning magnetic defects and the spin-lattice interaction. The spin-lattice interaction is very important in 1D magnetic system, because it leads to modifications of the spectrum of spin excitations and, under special circumstances, to the formation of new phases, such as the spin-Peierls dimerised state. Besides defects and phonons, interchain interactions are also anticipated to influence the energy transport in the spin system and hence may be probed by thermal-conductivity experiments.

In previous work concerning the thermal conductivity $`\kappa (T)`$ in quasi-1D $`S`$=1/2 Heisenberg systems, observations of some spin-mediated heat transport, in addition to the dominant phonon contribution, have been reported for KCuF3, CuGeO3, and Yb4As3. The most pronounced effects, however, have been observed in (Sr,Ca)14Cu24O41, containing double-leg Cu-O ladders with 180 Cu-O-Cu bond angles. The thermal conductivity along the ladder direction exhibits an anomalous double-peak temperature dependence. It has fairly well been established by a detailed analysis that this two-peak feature in $`\kappa (T)`$ of (La,Sr,Ca)14Cu24O41 is caused by two main contributions, one due to phonons, responsible for the low-temperature peak, and the other due to itinerant spin excitations in the ladders, causing the additional high-temperature maximum.

In order to test the above mentioned conjectures concerning energy transport by spin excitations in $`S`$=1/2 1D Heisenberg systems, we have investigated the low-temperature thermal conductivities of two materials containing 180 Cu-O chains, namely SrCuO2 and Sr2CuO3. The crystallographic unit cells of the two compounds are schematically drawn in Fig. 1. The intrachain exchange coupling $`J`$ of 2100–3000 K in these two materials is of the same order of magnitude as the interactions along the ladder legs in Sr14Cu24O41 ($`J`$=1510 K). The compounds considered here exhibit different arrangements of the same type of chains. The structure of Sr2CuO3 contains Cu-O chains with a very small interchain interaction $`J^{}`$ ($`\alpha J^{}/J10^5`$). SrCuO2 is built by double Cu-O chains forming Cu-O ribbons containing Cu-Cu zig-zag chains (see Fig. 1). The interaction between the two chains occurs via 90 Cu-O-Cu bonds providing a weak ($`\left|\alpha \right|=`$ 0.1-0.2) ferromagnetic interaction. For comparison, the chains forming the double-leg ladders in (Sr,Ca)14Cu24O41 are connected via 180 Cu-O-Cu bonds (“rungs”), therefore for the ladders $`\alpha =0.55`$ is rather large. The spin excitation spectrum for the single-chain compound Sr2CuO3 is gapless. Because the interaction between the chains forming the Cu-O ribbons in the SrCuO2 is ferromagnetic, the excitation spectrum remains gapless, in contrast to the gapped spectrum of spin ladders where the interaction between the chains is antiferromagnetic.

In this paper, we present new experimental results on the thermal conductivity of SrCuO2 along the main crystallographic directions in the temperature region between 0.4 and 300 K. These data are analyzed together with those for Sr2CuO3 measured and presented previously. We offer a detailed analysis of phonon and spinon contributions to the thermal conductivity along different crystallographic directions. We show that the thermal transport perpendicular to the chain direction is predominantly phononic at all temperatures, whereas along the chain direction the spinon contribution is dominant at elevated temperatures. The scattering of phonons is mainly via other phonons, at dislocations, and at sample boundaries. The spinon thermal conductivity may reliably be evaluated only in the high temperature region above 60 K where it is predominantly limited by the spin-lattice interaction. At very low temperatures, the spin-lattice interaction appears to be rather weak and therefore the intrinsic spinon thermal conductivity cannot be observed.

For clarity we introduce an auxiliary notation of crystallographic directions. For both compounds we denote the direction along the chains as $`c^{}`$ ($`c`$ for SrCuO2 and $`b`$ for Sr2CuO3), the direction perpendicular to the CuO squares as $`b^{}`$ ($`a`$ for SrCuO2 and $`c`$ for Sr2CuO3), and the direction in the CuO square plane but perpendicular to the chains as $`a^{}`$ (see Fig. 1). This notation is compatible with the crystallographic axes of the spin-ladder system (Sr,Ca)14Cu24O41, for which $`a^{}`$, $`b^{}`$, and $`c^{}`$ correspond to the $`a`$, $`b`$, and $`c`$ directions, respectively.

## II Experimental details

The single crystals of SrCuO2 and Sr2CuO3 were grown by a traveling-solvent floating-zone method. The high structural quality of the crystals was confirmed by neutron diffraction experiments.

From each crystal, three specimens in the form of rectangular bars with typical dimensions 2.5$`\times `$1$`\times `$1 mm3 and with the longest dimension parallel to each principal axis were cut with a thin-blade diamond saw. The thermal conductivity was measured by a standard steady-state heat-flow technique, fixing the sample at one end to a heat sink. The temperature gradient along the sample was produced by a heater (1 k$`\mathrm{\Omega }`$ chip resistor) glued to the opposite end of the sample, and monitored in overlapping temperature ranges by a matched pair of RuO2 thermometers at $`T<5`$ K and by differential Chromel-Au + 0.07% Fe thermocouples at higher temperatures. The temperature difference between the thermometers was typically 1.5% of the absolute mean temperature of the sample. The estimated accuracy of $`\pm `$ 10% of the absolute value of $`\kappa (T)`$ is mainly caused by the uncertainty of the sample geometry, the relative error being of the order of 0.5% of the measured values of $`\kappa `$.

## III Experimental results

The results of the thermal conductivity measurements for SrCuO2 are presented in Fig. 2, together with our previous results on the thermal conductivity of Sr2CuO3. For both materials $`\kappa (T)`$ reveals similar general features. In particular, the thermal conductivities along the directions perpendicular to the chains ($`\kappa _a^{}`$, $`\kappa _b^{}`$) are similar not only in their features of the temperature dependence, but even in absolute values. At the same time, the thermal conductivity along the chains is distinctly higher than $`\kappa (T)`$ perpendicular to the chains in both cases. This is particularly evident at temperatures above the $`\kappa (T)`$ maxima. At room temperature, this excess conductivity for the double-chain material SrCuO2 exceeds that for the single-chain compound Sr2CuO3 by almost a factor of two. In the temperature region between 1 and 6 K, where magnetic phase transitions have been reported for both materials, no anomalous features in $`\kappa (T)`$ have been observed. Since these transitions are indicated by anomalies of the magnetic specific heat, the interaction between the spin and the lattice systems as well as the spin contribution to the measured thermal conductivity must be negligible in this temperature region for both materials.

Because both SrCuO2 and Sr2CuO3 are electrical insulators, electrons do not participate in the heat transport. Below, we thus analyze the experimental data assuming that the main heat carriers are phonons and spin excitations.

## IV Analysis of the phonon contribution

### A The model and fitting procedure

In general, the behavior of the phonon thermal conductivity $`\kappa _{\mathrm{ph}}(T)`$ is determined by scattering of phonons by structural defects, phonons and other quasiparticles. At temperatures $`T\mathrm{\Theta }_D`$, where $`\mathrm{\Theta }_D`$ is the Debye temperature, the phonon-phonon Umklapp-processes (U-processes) usually dominate and it often turns out that $`\kappa _{\mathrm{ph}}T^\alpha `$, where $`\alpha 1`$. The mean free path of the phonons is very small and comparable to interatomic distances. At temperatures below $`\mathrm{\Theta }_D`$ the probability of U-processes decreases exponentially and the phonon mean free path increases accordingly. The maximum mean free path of phonons, normally reached only at very low temperatures, is limited by the size of a sample. At this, so called Casimir limit, the thermal conductivity may be calculated by $`\kappa _{\mathrm{ph}}=1/3C_{\mathrm{ph}}vL_b`$, where $`C_{\mathrm{ph}}`$ is the lattice specific heat, $`v`$ is the average sound velocity along the chosen direction, and $`L_b`$ is a constant related to the sample size. Hence, for isotropic materials, $`\kappa _{\mathrm{ph}}T^3`$ at low temperatures. These two sources for scattering of phonons are always present in any material, generating some typical features of $`\kappa _{\mathrm{ph}}(T)`$ including a distinct maximum at $`T_{\mathrm{max}}\mathrm{\Theta }_D/10`$. Various defects, such as impurities, dislocations, stacking faults etc., also participate in phonon scattering, thereby reducing the thermal conductivity, especially in the region of $`T_{\mathrm{max}}`$. Various quasiparticle excitations such as magnons, electrons, excitons etc. also influence the thermal conductivity by scattering phonons and by providing additional channels of heat transport.

In order to identify the dominant mechanisms of phonon scattering and to estimate their relative importance, we have fitted the experimental data by using the Debye approximation of the phonon spectrum combined with the relaxation-time approximation for calculating the thermal conductivity. The model assumes the same group velocities and relaxation rates for phonons of different polarizations. A more accurate and more complicated analysis, taking into account possible differences in the scattering rates for phonons of different polarisations, would require a detailed knowledge of elastic constants, which is still missing. The phonon thermal conductivity is thus calculated as

$$\kappa _{\mathrm{ph}}=\frac{k_\mathrm{B}}{2\pi ^2v}\left(\frac{k_\mathrm{B}}{\mathrm{}}\right)^3T^3\underset{0}{\overset{\mathrm{\Theta }_D/T}{}}\frac{x^4e^x}{(e^x1)^2}\tau (\omega ,T)𝑑x,$$
(1)
where $`\omega `$ is the frequency of a phonon, $`\tau (\omega ,T)`$ is the corresponding relaxation time, $`\mathrm{\Theta }_D`$ is the Debye temperature, and $`x=\mathrm{}\omega /k_\mathrm{B}T`$. As a further simplification we assume that all mechanisms of phonon scattering act independently. In this case,

$$\tau ^1=\tau _i^1,$$
(2)
where each term $`\tau _i^1`$ corresponds to an individual independent scattering mechanism. For instance,

$$\tau _b^1=v/L_b$$
(3)
for phonon scattering by sample boundaries,

$$\tau _{pd}^1=A\omega ^4$$
(4)
for phonon scattering by point defects (Rayleigh scattering), and

$$\tau _U^1=B\omega ^2T\mathrm{exp}\left(\mathrm{\Theta }_D/bT\right)$$
(5)
for phonon-phonon U-processes. As indicated in Eq. (2), there may be other contributions to $`\tau ^1`$, such as phonon-phonon N-processes, phonon-spin scattering, etc. In the first step only the three main mechanisms (boundaries, point defects and U-processes) were considered for all samples. In those cases where the fitting of the data with a reasonable accuracy failed, additional terms representing relevant scattering processes were introduced in Eq. (2).

For the fitting procedure we employed the Levenberg-Marquardt algorithm. The quantities $`L_b`$, $`A`$, $`B`$, and $`b`$, defined in Eqs. (3) to (5) were treated as freely adjustable parameters. The criterion of selecting additional terms in Eq. (2) was the minimization of the mean-square deviation $`\chi ^2`$. We used the $`\mathrm{\Theta }_D`$ values of 441 K for Sr2CuO3 (Ref. ) and 357 K for SrCuO2 (Ref. ). The mean sound velocity $`v`$ was calculated from the values of $`\mathrm{\Theta }_D`$, using the equation $`v=\mathrm{\Theta }_D\left(k_B\mathrm{/}\mathrm{}\right)(6\pi ^2n)^{1/3}`$, where $`n`$ is the number density of atoms.

### B Phonon thermal conductivity perpendicular to the chain direction

As may be seen in Fig. 2, the thermal conductivities of SrCuO2 and Sr2CuO3 in the directions perpendicular to the chains exhibit the temperature dependence that is typical for phonon heat transport. This includes $`\kappa T^1`$ at high temperatures and approaching $`\kappa T^3`$ at low temperatures, the latter being expected if the phonon mean free path $`l_{\mathrm{ph}}`$ is constant. Since $`l_{\mathrm{ph}}`$ turns out to be shorter than the smallest sample dimensions even at 0.4K (for SrCuO2), the influence of defects cannot be neglected.

It turns out that the three mechanisms initially included in Eq. (2) were not enough to fit the data in the entire covered temperature range. However, after considering various other possible scattering processes, very good agreement between the experimental and the calculated $`\kappa _a^{}(T)`$ and $`\kappa _b^{}(T)`$ curves in the temperature region between 0.4 and 100 K was achieved by including two additional terms in Eq. (2). The first one,

$$\tau _d^1=C\omega ,$$
(6)
where $`C`$ is a fit parameter, is usually attributed to phonon scattering by strain fields of dislocations. This term proved to be essential for fitting the temperature dependence of the thermal conductivity at $`T<T_{\mathrm{max}}`$. The second term is of resonant type

$$\tau _{res}^1=D\frac{\omega ^4}{(\omega ^2\omega _0^2)^2}\left(1cg^2(\omega _0,T)\right),$$
(7)
where $`\omega _0`$ is the resonance frequency, $`c`$ is the fractional concentration of scatterers and $`D`$ is a factor characterizing the strength of the resonant scattering. The function $`g(\omega _0,T)(p_{}p_+)`$, describing the difference in population of the upper ($`p_+`$) and lower ($`p_{}`$) states was taken as $`g(\omega _0,T)=\mathrm{tanh}(\mathrm{}\omega _0/2k_BT)`$, corresponding to a two-level system with singlet upper and lower levels. The parameters $`D`$, $`c`$, and $`\omega _0`$ are again fit parameters. A resonant term of this type was initially proposed for phonon scattering by magnetic impurities, but was also successfully used to explain the scattering of acoustic phonons by flat optical phonon modes.

The fit values of the adjustable parameters $`L_b`$, $`A`$, $`B`$, $`C`$, $`D`$, $`\omega _0`$, $`c`$, and $`b`$ are listed in Table I. The $`\kappa (T)`$ curves calculated using these values are shown in Fig. 3, together with the experimental data.

For a sample with a rectangular cross-section $`S_{cs}`$, a fully diffusive scattering of phonons at the sample boundaries leads to $`L_b=2\sqrt{S_{cs}/\pi }`$. The expected values of $`L_b`$ compatible with the dimensions of our samples are of the order of 1 mm, i.e., close to the fit values given in Table I. The small values of $`L_b`$ may possibly be caused by large defects, such as microcracks present in the samples.

The fitting procedure gave values of the parameter $`A`$ in Eq. (4) equal to 0 or less than $`10^{45}`$ s3. With $`A`$ that small, the influence of point defects on the phonon thermal conductivity is negligible in comparison with other processes of phonon scattering.

For materials with $`\nu `$ atoms in the unit cell, the parameter $`b`$ in Eq. (5) is expected to be given by $`b2\nu ^{1/3}`$ (Ref. ). The fit values of $`b`$ presented in Table I are in reasonable agreement with this expectation. The parameter $`B`$, characterizing the strength of U-processes, depends in a complex manner on elastic and anharmonic constants of a material.

The parameter $`C`$, associated with dislocation scattering, is given by

$$C=kn_d\overline{b}^2\gamma ^2,$$
(8)
where $`n_d`$ is the number of dislocations per unit area, $`\overline{b}`$ is the Burgers vector, $`\gamma `$ is the Grüneisen constant, and $`k`$ is a constant of the order of $`10^1`$. Assuming that $`\gamma 2`$ and $`b4`$Å, we get $`n_d10^{14}`$ m-2.

The origin of a resonant scattering of phonons in SrCuO2 and Sr2CuO3 is not a priori clear. However, the fact that $`c`$ defined in Eq. (7) turns out to be close to 1 means that the number of scattering centers is of the order of the number of unit cells in the sample, which severely limits the choice of scattering processes and excludes, for example, dilute magnetic impurities as scatterers. One possible origin of such scattering could be the interaction of acoustic phonons with a flat optical phonon branch, the situation that was promoted in Ref. . Another possible source of resonant scattering are excitations of segments of spin chains of finite lengths, created by the inclusion of nonmagnetic defects. In this latter case, the expression for $`g(\omega _0,T)`$ in Eq. (7) should be changed to describe the degeneracy of the ground and excited states of a chain segment. For chain segments with an even number of spins, which are expected to prevail in $`S=1/2`$ AFM Heisenberg chains, the low-energy resonance corresponds to a singlet-triplet transition and, therefore, $`g(\omega _0,T)=(1\mathrm{exp}(\mathrm{}\omega _0/k_BT))/(1+3\mathrm{exp}(\mathrm{}\omega _0/k_BT))`$. It appears, however, that choosing between $`g(\omega _0,T)`$ valid for either a singlet-singlet or a singlet-triplet excitation has only a minor effect on the resulting quality of the fit and the values of the parameters in Eq. (7). Therefore, at this point, we cannot distinguish these two possibilities.

As one can see in Fig. 3, the experimental data slightly deviate from the approximation above 100 K. The magnitude of the deviations increases with increasing temperature and, at room temperatures, it is as large as 1.5–2 W (m K)-1. Experimentally, heat losses by radiation result in measured values of $`\kappa (T)`$ higher than the intrinsic thermal conductivity. This effect is often observed at high temperatures for samples with poor thermal conductivity, if no special precautions are taken. Estimates have shown, however, that in our experimental setup the heat losses via radiation are at least an order of magnitude too small to explain the excess conductivity and hence the observed deviation should be attributed to an intrinsic mechanism. Since with increasing temperature the heat is mainly transported by high-frequency phonons for which the Debye model is not a good approximation, the deviations may in principle be attributed to shortcomings of the employed simple model. Another source of high-temperature deviations may be an additional heat transport by optical phonons. We recall that high-temperature deviations of the same magnitude can also be discerned in our $`\kappa _a^{}(T)`$ data for the spin-ladder system (Sr,Ca)14Cu24O41. The similarity of the high-temperature behavior of $`\kappa _{a^{},b^{}}(T)`$ of spin-chain and spin-ladder materials seems intriguing and may hint to a common origin of the feature such as, as discussed later, diffusive energy transport via the spin system.

### C Phonon thermal conductivity parallel to the chain direction

In contrast to the successful interpretation of the thermal conductivity perpendicular to the chains by considering phonon heat transport alone, we failed completely in obtaining a reasonably good fit of the anomalous $`T`$-dependence of $`\kappa _c^{}`$ at temperatures above $`T_{\mathrm{max}}`$ with a similar approach. In order to emphasize the anomalous feature in $`\kappa _c^{}(T)`$, we show the anisotropy ratio $`\beta =\kappa _c^{}/\kappa _b^{}`$ in Fig. 4. For comparison, $`\beta =\kappa _c^{}/\kappa _a^{}`$ ratios for the spin-ladder system Sr14-xCaxCu24O41 ($`x`$=0, 2) are included in Fig. 4. At low temperatures the anisotropy is relatively weak and varies little with increasing temperature. A distinct rise of $`\beta `$ is observed above 30-40 K.

The obvious similarity of the three systems containing similar Cu-O chains with different interchain interactions suggests a common cause for this anomaly. The anomaly might be due to drastic changes in the phonon heat transport above $`T_{\mathrm{max}}`$, but we argue below that this is not the case. Indeed, in the vast literature on properties of Sr2CuO3 and SrCuO2 no observation of any phase transition above 6 K has been reported and, therefore, no drastic changes in elastic interatomic interactions at $`T>T_{\mathrm{max}}`$ is expected. Without such a change affecting the lattice, the chain-like structure of the lattice itself cannot explain the strong temperature-dependent anisotropy of the thermal conductivity above $`T_{\mathrm{max}}`$. To illustrate this point, we show in the inset of Fig. 4 the anisotropy of the phonon thermal conductivities for Hg2Cl2 and Te (data from Refs.  and , respectively), two chain-type materials with pronounced elastic anisotropies. Hg2Cl2 and Te were chosen as examples because in both cases $`\kappa (T)`$ varies as $`T^1`$ at high temperatures, i.e., the phonon-phonon scattering dominates above $`T_{\mathrm{max}}`$. This demonstrates that even for chain-type materials with strong elastic anisotropies, the anisotropy of the phonon thermal conductivity above Tmax is only weakly temperature-dependent.

From the point of view of elastic properties, the spin-chain cuprates are rather ordinary, weakly anisotropic materials. For example, the anisotropy of the sound velocities of Sr14Cu24O41 is found to be very weak. Therefore, as we have already argued in Ref. , well above $`T_{\mathrm{max}}`$ one may expect not only a weak temperature dependence of $`\beta `$, but also a rather small anisotropy of the phonon-phonon scattering, and therefore $`\beta 1`$.

On the other hand, the high-temperature features of $`\kappa _c^{}(T)`$ do correlate with features in magnetic properties. In Fig. 5 we reproduce the results of Zhai et al. for the dynamic magnetic susceptibilities $`\chi _c^{\prime \prime }(\omega ,T)`$ of SrCuO2, Sr2CuO3, and Sr14-xCaxCu24O41 ($`x=0`$, 2) in the $`c^{}`$-direction, measured at $`\omega =`$ 10 GHz. By comparison of Figs. 4 and 5, the correlation between the thermal conductivity and the magnetic susceptibility along the chain direction is obvious and indicates that the anomalous $`\kappa _c^{}(T)`$ is of magnetic origin.

Based on the arguments presented above, the increase of $`\beta (T)`$ for SrCuO2 and Sr2CuO3 with increasing temperature is attributed to an additional, non-phononic channel of heat transport along the chain direction. Most naturally, this excess thermal conductivity is associated with an energy transport via spin excitations of the spin chains. This additional heat transport is large enough to be separated reliably from the phonon contribution.

In order to achieve this separation of the spin-mediated contribution to the thermal conductivity from the experimental data on $`\kappa _c^{}`$, some assumptions about the phonon background have to be made. As we have argued before, the phonon-phonon scattering is most likely almost isotropic. For the evaluation of the relaxation rate via phonon-phonon scattering along the chain direction, one can therefore use the average values of the parameters $`B`$ and $`b`$, obtained by fitting $`\kappa (T)`$ along the other directions (see Table I). With this assumption, we have fitted the data for $`\kappa _c^{}(T)`$ at low temperatures ($`T10`$ K) where the influence of spin-mediated heat transport, as argued above, is negligible. The fitting procedure was the same as for $`\kappa _a^{}`$ and $`\kappa _b^{}`$ but now, only the parameters $`L`$, $`A`$, $`C`$, and $`D`$ were kept free. For the parameters $`c`$ (concentration of resonant scatterers) and $`\omega _0`$ (resonance frequency), again the average values obtained by fitting $`\kappa _a^{}(T)`$ and $`\kappa _b^{}(T)`$ were used. The best fits are shown in Fig. 2 as solid lines and the corresponding fit parameters are listed in Table I.

### D Evaluation of the heat transport in the spin system

The spin contribution $`\kappa _s`$ to the heat transport along the chain direction was extracted by subtracting the calculated phonon contribution from the experimental data of $`\kappa _c^{}(T)`$. The resulting $`\kappa _s(T)`$ dependences are shown in Fig. 6 as open symbols. It is these data that are used for the subsequent analysis of spinon heat transport. However, the way of evaluating $`\kappa _s`$, described above, strongly relies on the assumption of isotropic phonon-phonon scattering. Alternatively, one may consider that the anisotropy of the phonon thermal conductivity does not completely vanish for $`T>T_{\mathrm{max}}`$, but is similar in magnitude as for the case of chain materials Hg2I2 and Te discussed above (see the insert of Fig. 4). The limiting case is then that the anisotropy of the phonon thermal conductivity is constant and equal to that in the region of $`T_{\mathrm{max}}`$. This situation is illustrated in Fig. 2 where the dashed line represents the phonon thermal conductivity along the $`c^{}`$-axis, averaged along the $`a^{}`$ and $`b^{}`$ -axes and scaled to the value of $`\kappa _c^{}(T_{\mathrm{max}})`$. The result of subtracting this calculated phonon contribution from the experimental $`\kappa _c^{}(T)`$ values fixes the lower boundary of possible values of $`\kappa _s(T)`$ and coincides with the lower edge of the shaded areas in Fig. 6. These areas indicate the possible uncertainty of $`\kappa _s(T)`$, caused by the ambiguity of our evaluation of the phonon parts of the thermal conductivities. The uncertainty is large at low temperatures, but at higher temperatures it is small enough to allow for a quantitative analysis of the thermal conductivity via spin excitations.

## V Analysis of the spin contribution

### A Heat transport via diffusion

An important question which can be answered immediately is whether the observed energy transport via spin excitations is diffusive or ballistic. For uniform 1D spin systems the energy transport is expected to be diffusive for spin $`S>`$1/2 and ballistic for $`S`$=1/2. However, the diffusive energy transport in $`S`$=1/2 chains may be restored by, for example, interchain interactions or intrachain next-nearest-neighbor interactions. In case of diffusive energy transport, the thermal conductivity is given by $`\kappa _s=D_EC_s`$, where $`C_s`$ is the spin specific heat per unit volume and $`D_E`$ is the energy diffusion constant. In the high-temperature limit, $`D_E`$ for a quantum spin system is given by $`D_E=KJ[S(S+1)]^{1/2}a^2/\mathrm{}`$, where $`a`$ is the distance between neighboring spins and $`K`$ is a constant which, in different theoretical models, varies between 0.25 and 3. In the low-temperature region, $`D_E`$ is expected to be nearly independent of temperature. Using, for the specific heat, the low-temperature ($`TJ/k_B`$) result of a Bethe ansatz solution for a uniform chain of $`N`$ spins $`S=1/2`$

$$C_s=\frac{2Nk_B^2}{3J}T,$$
(9)
the thermal conductivity in the diffusive regime is

$$\kappa _sn_s\frac{a^2k_B^2}{\mathrm{}}T.$$
(10)
Here, $`n_s`$ is the number of spins per unit volume. Eq. (10) predicts rather small values for $`\kappa _s`$ (of the order of 1 W (m K)-1 at 300 K) decreasing linearly with decreasing temperatures. The observed $`\kappa _s(T)`$ along the $`c^{}`$-axis is much higher than predicted by Eq. (10) and, at least at $`T>80`$ K, it increases with decreasing temperature. This is a clear sign of non-diffusive energy transport via spin excitations along the chains, in agreement with theoretical predictions. It is worth noting that also the spin diffusion constant $`D_S`$ has experimentally been found to be strongly enhanced in Sr2CuO3. This observation was considered as indicating the ballistic nature of spin transport.

In contrast to the $`c^{}`$-direction, the high-temperature excess thermal conductivity along the $`a^{}`$ and $`b^{}`$ directions, discussed in section IV B, is in fair agreement with Eq. (10) both in absolute values and with respect to its temperature dependence. We therefore argue that the possible energy transport perpendicular to the Cu-O chains via the spin system is small and diffusive. On the contrary, the energy transport via spins along the chains is substantial and relies on the ballistic propagation of spin excitations, interacting with lattice imperfections and other quasiparticles.

### B Spinon heat transport along the chain direction

As mentioned in the introduction, the elementary excitations of a uniform Heisenberg 1D AFM $`S=1/2`$ system carry a spin $`S=1/2`$. Therefore the low-temperature thermodynamic behavior of such an ensemble can be accounted for by using the usual Fermi-Dirac distribution $`f=(\mathrm{exp}(\epsilon /k_BT)+1)^1`$ with zero chemical potential, where $`\epsilon `$ is the spinon energy. The dispersion relation for spinons is given by

$$\epsilon (k)=\frac{J\pi }{2}\left|\mathrm{sin}ka\right|.$$
(11)
For spinons, the possible values of the wave vector $`k`$ are restricted to one half of the Brillouin zone. The low-temperature specific heat, calculated using the general equation

$$C_s=\frac{2Na}{\pi }\underset{0}{\overset{\pi /2a}{}}\frac{f}{T}\epsilon 𝑑k,$$
(12)
agrees with the low-temperature result of Eq. (9). As illustrated in Fig. 7, the high-temperature specific heat calculated with Eq. (12) qualitatively reproduces the main high-temperature features of the results of the Bethe ansatz solution. The disagreement between the two models is not important for our analysis since our results have been obtained in the low temperature region $`k_\mathrm{B}T/J<0.15`$.

Applying the Boltzmann-type approximation, the thermal conductivity of a spinon system is

$$\kappa _s=\frac{2n_sa}{\pi }\underset{0}{\overset{\pi /2a}{}}\frac{f}{T}\epsilon v_sl_s𝑑k,$$
(13)
where $`v_s=\mathrm{}^1\epsilon /k`$ is the group velocity and $`l_s`$ is the mean free path of a spinon. Cast in another but equivalent form,

$$\kappa _s=\frac{2n_sk_\mathrm{B}^2a}{\pi \mathrm{}}T\underset{0}{\overset{J\pi /2k_\mathrm{B}T}{}}\frac{x^2e^x}{(e^x+1)^2}l_s(\epsilon ,T)𝑑x,$$
(14)
where $`x=\epsilon /k_\mathrm{B}T`$. If several independent scattering mechanisms have to be considered, the spinon mean free path can be represented as $`l_s^1(\epsilon ,T)=l_{s,i}^1(\epsilon ,T)`$, where each $`l_{s,i}(\epsilon ,T)`$ term corresponds to an independent scattering channel. This is analogous to the case of phonons, considered in Eq. (2).

The most straightforward way to analyze our $`\kappa _s(T)`$ data would be analogous to that employed for the phonon conductivity, i.e., by choosing a set of $`l_{s,i}(\epsilon ,T)`$ terms in the equation for the mean free path of spinons and fitting the data of $`\kappa _s(T)`$ to Eq. (14). However, the energy and temperature dependences for most of the plausible scattering mechanisms have not yet been worked out. That is why we treated the $`\kappa _s(T)`$ data by inserting the spinon mean free path $`l_s(T)`$, averaged over all $`\epsilon `$, at a given temperature. In that case, $`l_s(T)`$ may be taken out of the integral in Eqs. (13) and (14) and thus may be calculated from the $`\kappa _s(T)`$ data, using the known values of $`J`$ for the materials investigated here. For these calculations, $`J/k_\mathrm{B}=`$ 2100 K (Ref. ) and 2620 K (Ref. ) were used for SrCuO2 and Sr2CuO3, respectively. The resulting values of $`l_s(T)`$ for SrCuO2 and Sr2CuO3 are shown in Fig. 8.

Here again, the shaded areas reveal the possible range of $`l_s`$ values caused by the uncertainties in evaluating the phonon thermal conductivities. In Ref. , it was noted that $`l_s(T)`$ for Sr2CuO3 may be approximated by

$$l_s^1=l_{sp}^1+l_{sd}^1=A_{sp}T\mathrm{exp}(T^{}/T)+L_{sd}^1,$$
(15)
where the two terms were attributed to spinon scattering by phonons and defects, respectively. Here, the parameter $`A_{sp}`$ characterizes the strength of spin-lattice interaction, $`T^{}`$ is related to the minimum energy needed to produce a single spinon-phonon Umklapp-process, and $`L_{sd}`$ is the mean distance between magnetic defects effectively scattering spin excitations in a spin chain. It may be seen that with Eq. (15) and the appropriate parameters, $`l_s(T)`$ may be well approximated not only for Sr2CuO3 but also for SrCuO2. The values of $`A_{sp}`$=7.1$`\times 10^5`$ m-1K-1, $`T^{}`$=177 K, $`L_{sd}`$=8.1$`\times 10^8`$ m for Sr2CuO3, and $`A_{sp}`$=6.7$`\times 10^5`$ m-1K-1, $`T^{}`$=204 K, $`L_{sd}`$=2.42$`\times 10^7`$ m for SrCuO2, were obtained by fitting the data of $`l_s(T)`$ with Eq. (15). The fits are shown as solid lines in Fig. 8. The parameter values for Sr2CuO3 are slightly different from those presented in Ref. , because of a somewhat different way of evaluating the phonon thermal conductivity. The agreement between the experimental data and the fit is very good above approximately 50 K, but at lower temperatures the uncertainty in extracting $`l_s(T)`$ becomes far too large to draw any reliable conclusion concerning its temperature dependence and the involved scattering mechanisms.

The fit values of the parameters $`A_{sp}`$ and $`T^{}`$ which are related to the spin-lattice interaction are similar in magnitude for the two compounds, in spite of the different chain arrangements. The values of $`T^{}`$ scale with the Debye temperatures, supporting the idea that the term $`l_{sp}^1`$ in Eq. (15) is indeed related to the spin-lattice interaction. It appears that the main difference between the two materials is in the defect scattering, which is three times more efficient for Sr2CuO3 than for SrCuO2. The low-temperature values of $`l_s`$ for Sr2CuO3 have been found to be in fair agreement with the mean distance between neighboring bond-defects causing local changes in the magnetic coupling between Cu spins, as extracted from NMR data. Unfortunately, similar NMR results revealing the distance between bond-defects are absent for SrCuO2. Our data suggest an about three times smaller concentration of these defects in SrCuO2 than in Sr2CuO3.

### C Influence of spinon-phonon scattering

For the two investigated materials, the evaluation of the spinon part of the thermal conductivity has been achieved only in a limited temperature region, characterized by $`0.015T/J0.15`$. Two mechanisms of spinon scattering seem to be effective, namely the temperature-dependent spinon-phonon interaction and the temperature-independent scattering of spinons by defects. The significance of other scattering mechanisms, if any, is negligible. For example, normal processes of spinon-spinon scattering cannot change the total momentum of the spinon system and, therefore, should not contribute to the thermal resistance. The spinon-spinon Umklapp-processes are expected to play a serious role only at temperatures $`TJ/k_\mathrm{B}`$.

Supposing that the validity of Eq. (15) extends beyond the region $`0.015T/J0.15`$, we may estimate the expected spinon thermal conductivity at lower and higher temperatures using Eq. (14). The result is shown as solid lines in Fig. 6. Since $`l_s(T)`$ is constant and equal to $`L_{sd}`$ at very low temperatures, $`\kappa _s(T)`$ is expected to vary linearly with $`T`$ as $`\kappa _s=n_sak_\mathrm{B}^2\pi L_{sd}T/3\mathrm{}`$. The phonon thermal conductivity varies as $`T^3`$ at low temperatures and hence the spinon contribution should progressively dominate with decreasing temperature. This expectation is obviously not met by our low-temperature results. First of all, no linear contribution to the total measured thermal conductivity has been identified and, second, no distinct feature in $`\kappa (T)`$ is observed at the Néel temperature $`T_N`$, indicating a negligible spinon contribution $`\kappa _s`$. This suggests that at some temperature below 30 K the spinon contribution deviates from the predicted behavior shown in Fig. 6 and by 6 K, spinons are excluded from heat transport. At this point, a discussion of the spin-lattice interaction is in order.

Although the spin-lattice interaction reduces both the phonon- and the spin-related thermal conductivities because of scattering processes involving both types of quasiparticles, some degree of it is needed for the spin-related heat conduction to be observable in a thermal conductivity experiment. The energy provided by a heater generates only phonons, and the spin-phonon interaction is needed for an energy transfer from the lattice to the spin system. The effective spinon thermal conductivity $`\kappa _{s,\mathrm{eff}}`$ which is accessible in a coupled spin-lattice system, is

$$\kappa _{s,\mathrm{eff}}=(\kappa _s+\kappa _{ph})\left(1+\frac{\kappa _s}{\kappa _{ph}}\frac{\mathrm{tanh}(AL_{\mathrm{sample}}/2)}{AL_{\mathrm{sample}}/2}\right)^1\kappa _{\mathrm{ph}},$$
(16)
where $`L_{\mathrm{sample}}`$ is the sample length,

$$A=\left(\tau _{sp}^1\frac{\kappa _s^1+\kappa _{ph}^1}{C_{ph}^1+C_s^1}\right)^{1/2},$$
(17)
and $`\tau _{sp}`$ is the spin-lattice relaxation time. For very short spin-lattice relaxation times ($`\tau _{sp}^1\mathrm{}`$), $`\kappa _{s,\mathrm{eff}}=\kappa _s`$. In the opposite case of a very weak spin-lattice interaction ($`\tau _{sp}^10`$), however, $`\kappa _{s,\mathrm{eff}}=0`$ and the thermal transport by spinons cannot be observed in an experiment, regardless of how large the intrinsic $`\kappa _s`$ of the sample is.

If the first term in Eq. (15) is indeed dictated by the spin-lattice interaction, it is possible to establish the temperature region in which the observed $`\kappa _{s,\mathrm{eff}}`$ equals the intrinsic $`\kappa _s`$. For this purpose, the ratio $`\kappa _{s,\mathrm{eff}}/\kappa _s`$ was calculated by assuming $`\tau _{sp}=l_{sp}/v_s`$ (see Eq. (15) ) and $`v_s=Ja\pi /2\mathrm{}`$, valid for low-energy spinons which dominate at $`TJ/k_B`$. The result is shown in the inset of Fig. 6. Although the extrapolation of Eq. (15) to lower temperatures may not exactly be correct, it is nevertheless clear (see the inset of Fig. 6) that at very low temperatures the spin-lattice interaction turns out to be too weak for the spinon thermal conductivity to be observed.

From our discussion it is obvious that the interaction between the spin and the phonon system should show up both in spinon and phonon heat transport. However, other mechanisms of phonon scattering, mainly the phonon-phonon interaction, may be stronger and mask the scattering of phonons by spin excitations. This may be the reason why a term corresponding to the phonon-spinon scattering does not have to be included in Eq. (2) for a reasonable description of $`\kappa _{\mathrm{ph}}(T)`$. On the other hand, a phonon-spinon relaxation rate $`\overline{\tau }_{ps}(T)`$, averaged over the entire phonon spectrum at a given temperature, may roughly be approximated by

$$\overline{\tau }_{ps}^1\frac{N_s}{N_{\mathrm{ph}}}\tau _{sp}^1,$$
(18)
where at a fixed temperature $`T`$, $`N_{\mathrm{ph}}(T)`$ and $`N_s(T)`$ are the average numbers of phonons and spinons per unit volume, respectively. At high temperatures, where spin-phonon interaction is important, Eq. (18) for the phonon-spinon scattering rate gives $`\overline{\tau }_{ps}^1T\mathrm{exp}(T^{}/T)`$, i.e., the same temperature dependence as is characteristic for the phonon-phonon interaction. That is why, even if the influence of phonon scattering by spin excitations is not negligible, it is difficult to separate it from the phonon-phonon interaction.

In the present discussion, we do not consider the possibility of a mutual drag between spin and lattice excitations, which may be considerable under certain conditions, as described in Ref. .

## VI Summary

In this paper the thermal conductivities of the spin-chain compounds SrCuO2 and Sr2CuO3 were studied. Although the crystal structures of the two compounds are different in the sense that the former contains linear and the latter zig-zag Cu-O chains, the thermal conductivity of both materials is remarkably similar. In particular, the heat transport in the directions perpendicular to the chains is dominated by phonons, but along the chain direction and at high temperatures there is a substantial excess contribution related to the transport of energy by spinons.

The phonon thermal conductivity is analyzed employing a Debye-type approximation. The main sources of phonon scattering are phonons at high temperatures and lattice defects, presumably dislocations, at low temperatures. The spin-phonon interaction is not seen in the phonon heat transport, most likely because it is masked by other scattering processes.

An eventual energy transport via the spin system in the directions perpendicular to the spin chains is found to be small and, if any at all, of diffusive character. On the contrary, the spin-mediated energy transport along the chain direction is large and propagating ballistically. The contribution of spin excitations (spinons) is reliably singled out along the chain direction at high temperatures where it exceeds the phonon contribution quite substantially. Our analysis based on a fermion model suggests that the expected infinite spinon thermal conductivity is limited by the influence of defects and phonons.

###### Acknowledgements.

This work was financially supported in part by the Schweizerische Nationalfonds zur Förderung der Wissenschaftlichen Forschung.


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# A hard X-ray constraint on the presence of an AGN in the ultra-luminous infrared galaxy Arp220

## 1 introduction

With an 8–1000$`\mu `$m luminosity of $`L_{\mathrm{ir}}1.2\times 10^{12}`$L, Arp220 is one of the nearest ultra-luminous infrared galaxies (ULIGs) discovered by IRAS (Soifer et al 1987; we adopt a distance of 73 Mpc for Arp220 throughout). Since Arp220 is often regarded as a nearby template for dusty galaxies at high redshift undergoing a vigorous star formation (e.g., faint SCUBA sources), it is important to identify its power source. The general consensus since ISO observations (Sturm et al 1996; Genzel et al 1998) has been massive young stars. However, some infrared luminous galaxies like NGC4945 and NGC6240, which apparently show no outward evidence for an active galactic nucleus (AGN) even in ISO observations, have turned out to contain a heavily obscured AGN visible only in the hard X-ray band (e.g., Iwasawa et al 1993; Done et al 1996; Vignati et al 1999). The soft X-ray data of Arp220 taken by the ROSAT PSPC and HRI show extended emission similar in shape to the H$`\alpha `$ nebula. This can be well explained by starburst-driven winds (Heckman et al 1996). The soft X-ray luminosity of $`5\times 10^{40}`$erg s-1, however, appears to be small relative to the large infrared luminosity, when compared with other starburst galaxies. This raises concern with regard to the intensity of starburst (Iwasawa 1999).

The previous hard X-ray limits on Arp220 by HEAO-1 (Rieke 1988), CGRO/OSSE (Dermer et al 1997) and Ginga ruled out a bright hard X-ray source ($`>10^{11}`$erg cm-2 s-1). A short ASCA observation also indicates no evidence for an active nucleus (Iwasawa 1999). The only possibility for an energetically significant active nucleus to exist in Arp220 would be in the form of a “Compton-thick source”: no detection of transmitted light in the ASCA bandpass ($`10`$ keV) means that a central source must be absorbed by a column density in excess of $`2\times 10^{24}`$cm-2. Such an X-ray source could be detected above 10 keV, provided that the column desnity is not so large, that all the transmitted X-ray flux is highly reduced. Although faint reflected/scattered light may exist, it should be very faint, given the ASCA constraint on the 5–10 keV emission. A large X-ray telescope such as Chandra and XMM-Newton is needed to investigate it. The main aim of our BeppoSAX observation is to search for a hard X-ray source above 10 keV with the PDS detector. Since the ASCA result indicates that a reflection component alone, if at all present, should be below the PDS sensitivity limit, any detection with the PDS would therefore be due to radiation transmitted through a column density of a few times $`10^{24}`$cm-2.

## 2 Observation and data reduction

Arp220 was observed with the NFI instruments (LECS, MECS and PDS) onboard BeppoSAX (Boella et al 1997) on two occasions in 2000 August. Details of the two BeppoSAX observations are given in Table 1. The LECS and MECS data were reduced from the event files provided by the BeppoSAX Data Centre (SDC), using the FTOOLS version 5.0. The events from the MECS2 and MECS3 have been merged after equalization. Background data of these imaging instruments were taken from a source-free region in the observations. These background data were then compared with the blank sky data extracted from the same detector region to correct the source spectra. The PDS data were reduced via the SAXDAS pipeline processing. Significant instrumental background events, which appear as spikes in the light curves, have been removed with the $`5\sigma `$ threshould.

We have checked the individual observations and found the two observations to be consistent in flux and spectral shape. Therefore the two data sets are merged together for the data analysis below.

## 3 Results

### 3.1 X-ray images and LECS/MECS spectra

While the short ASCA observation failed to detect X-ray emission above 5 keV, the MECS detects significant X-ray emission up to 10 keV. The 5–10 keV MECS image shows a point-like source at 7.5$`\sigma `$ above the background of the surrounding region. The offset of the position of this 5–10 keV source from the optical position of Arp220 is 0.7 arcmin, which is within the positional accuracy ($`1`$ arcmin) of BeppoSAX at the time of the observation.

It has been known that a soft X-ray source is located at $`2`$ arcmin to the SSW of Arp220 (“southern source”, Heckman et al 1996). The LECS and MECS images below 4 keV show some elongation towards the southern source. A most likely origin of this source is a background group of galaxies at a redshift of $`0.09`$ (Ohyama et al 1999). With the relatively broad point spread function of the LECS and MECS, cross contamination between Arp220 and the southern source is unavoidable. We therefore collected spectral data from a region containing both Arp220 and the southern source (a circular region of a radius of 3 arcmin for the MECS and 4 arcmin for the LECS, respectively), and then corrected for the southern source contribution by utilizing the similarity in spectral shape and flux in the 0.5–2 keV band between the two sources (see Iwasawa 1999; this spectral similarlity is only valid for a low spectral resolution detector such as the ROSAT PSPC and a detailed analysis of the ASCA SIS data does show some difference in temperature and metallicity between the two sources), which should suffice for the present quality of data. Above 4 keV, contamination from the southern source is negligible. The spectrum presented in Fig. 1 contains the southern source but the flux and luminosity of Arp220 quoted in this paper have been corrected for the contamination.

A power-law fit to the 2–10 keV MECS data gives $`\mathrm{\Gamma }=1.70_{0.46}^{+0.35}`$ when Galactic absorption ($`N_\mathrm{H}`$ = $`4\times 10^{20}`$cm-2) is assumed. The spectral slope of Arp220 should be slightly harder, since the data contains some contribution from the southern source up to 4 keV. The thermal emisson model requires a temperature higher than 4.5 keV (the best-fit value is about 10 keV).

Extrapolating the power-law to lower energies leaves surplus soft X-ray emission below 2 keV, which can be attributed to thermal emission from the extended gas. Although actual X-ray emission from a starburst galaxy is probably more complex than a single temperature plasma (e.g., Dahlem et al 2000), the present quality of the data is insufficient to decompose multiple components. The LECS and MECS data were fitted with an absorbed power-law plus the MEKAL thermal emission model with Solar abundance, modified only by Galactic absorption. The temperature of the thermal emission model obtained is $`kT=0.53_{0.22}^{+0.46}`$ keV. The absorption column density for the power-law is $`N_\mathrm{H}`$$`=2_2^{+4}\times 10^{21}`$cm-2, when a photon index of $`\mathrm{\Gamma }=1.8`$ is assumed. The $`\chi ^2`$ value of this fit is 56.4 for 45 degrees of freedom.

As a Fe-L bump around 1 keV is evident, metallicity of the gas is not unusually low, as suggested by the fit to the ROSAT PSPC data by Read & Ponman (1998). This is also true for the ASCA SIS spectrum taken only from the Arp220 region. As far as reasonable metallicity ($`Z0.1`$$`Z_{}`$) is assumed for the MEKAL model, no exess absorption above Galactic value is required.

No emission line feature is clearly detected in the spectrum in the energy band above 2 keV; the excess around 6 keV is not statistically significant. The 90 per cent upper limit of a narrow line flux at 6.4 keV in the galaxy-frame is $`1.1\times 10^6`$ph s-1 cm-2, corresponding to the equivalent width of 600 eV.

The observed fluxes of Arp220 in the 0.5–2 keV and 2–10 keV bands are $`8\times 10^{14}`$ erg cm-2 s-1 and $`1.8\times 10^{13}`$ erg cm-2 s-1, respectively. These values are consistent with the ASCA measurements (Iwasawa 1999). The corresponding luminosities for our assumed distance are $`5\times 10^{40}`$erg s-1 in the 0.5–2 keV band and $`1.1\times 10^{41}`$erg s-1 in the 2–10 keV band. The uncertainty in the soft X-ray flux induced by the contamination from the southern source is about 30 per cent at most.

### 3.2 PDS upper limit

The 13–50 keV PDS count rate obtained from the two observations is $`0.032\pm 0.016`$ ct s-1, where the quoted error is statistical only. This count rate is comparable with the systematic error of the PDS instrument (Guainazzi & Matteuzzi 1997), and we therefore treat it as an upper limit in this energy range.

## 4 interpretation

### 4.1 X-ray emission below 10 keV

The X-ray spectrum of Arp220 below 10 keV can be described by a combination of sub-keV thermal emission and a moderately absorbed power-law, as suggested by Iwasawa (1999) based on the ASCA observation. The soft X-ray emission is explained well with thermal emission from the interstellar medium (ISM) heated by a Galactic-scale outflow, probably driven by a starburst (Heckman et al 1996).

Although the origin of the 2–10 keV emission tail is unclear, we suggest a population of X-ray binaries as a good candidate. As shown in Fig. 2, the 2–10 keV spectra of Arp220 and M82 are very similar. ASCA monitoring observations of M82 showed a significant X-ray variability in the 2–10 keV band (Ptak & Griffiths 1998; Matsumoto & Tsuru 1999). A recent Chandra HRC observation revealed that there are many discrete sources in the galaxy as well as underlying diffuse hot gas, and the brightest off-nuclear source is highly variable (e.g., Matsumoto et al 2001). Combining these results, much of the hard X-ray tail in M82 is likely to be due to a collection of discrete sources, the majority of which are probably black hole binaries. A similar picture is also suggested for another nearby starburst galaxy NGC253 with an XMM-Newton observation (Pietsch et al 2001). A Chandra ACIS image of the Antennae Galaxy (NGC4038/4039), a galaxy merger with a strong starburst, also shows many X-ray binaries (Fabbiano, Zezas & Murray 2001) which are responsible for the X-ray emission above 2 keV, and thus support the X-ray binary interpretation. The X-ray luminosity of the bright source in M82 in its high state ($`8.7\times 10^{40}`$erg s-1) is comparable to the luminosity of the 2–10 keV tail in Arp220 ($`1\times 10^{41}`$erg s-1).

The lack of a strong Fe K line rules out the possibility of reflected emission from a hidden active nucleus. The upper limit of the 6.4 keV line ($`EW600`$ eV) means that any reflection shoud be the order of half of or less than the observed X-ray emission around 6 keV, assuming standard cold reflection from optically thick cold matter with Solar abundance which would have a 6.4 keV line with $`EW1`$ keV (e.g., George & Fabian 1991). The faint observed hard X-ray luminosity despite the large bolometric luminosity and suggested high star formation rate in this galaxy means that the inverse-Compton scattering, which has been proposed to account for the hard X-ray emission in starburst galaxies (e.g., Moran, Lehnert & Helfand 1999), may not be efficient. However, since this process depends on a number of parameters we do not know, it cannot be ruled out.

### 4.2 Weak soft X-ray emission

The relatively faint soft X-ray emission of Arp220 among powerful far-infrared galaxies, with some possible reasons, was discussed in Iwasawa (1999). Although whether (thermal) soft X-ray emission is a good measure of starburst intensity is not entirely clear, a reasonably good correlation between far-infrared and X-ray luminosities for star-forming galaxies has been reported (e.g., Griffiths & Padovani 1990). Here we make a further investigation using other 17 starburst galaxies for which soft X-ray data are avaialble. Fig. 3 shows the $`L_{\mathrm{SX}}`$$`L_{(\mathrm{FIR})}`$ relation for far-infrared luminous starburst galaxies (M82, NGC253, NGC1808, NGC2146, NGC2623, NGC3079, NGC3256, NGC3310, NGC3628, NGC3690, NGC4038/NGC4039, NGC4631, NGC4666, NGC4945, NGC6240, Mrk231, and Mrk273) and the correlation obtained for a sample of nearby Wolf-Rayet galaxies (Stevens & Strickland 1998). The soft X-ray (0.1–2 keV) luminosities measured either by the ROSAT PSPC or BeppoSAX are collected from literature (Dahlem, Weaver & Heckman 1998; Sansom et al 1996; Zezas, Georgantopolous & Ward 1998; Heckman et al 1999; Moran, Lehnert & Helfand 1999; Awaki et al 1996; Read & Ponman 1998; Della Ceca, Griffiths & Heckman 1997; Della Ceca et al 1999; Turner et al 1997; Vignati et al 1999; Guainazzi et al 2000). The correlation is not very tight, especially in the lower luminosity range ($`L_{\mathrm{FIR}}10^{44}`$erg s-1) where a contribution from X-ray binaries becomes significant thus may cause the scatter in X-ray luminosity. Nevertheless Arp220 appears to be an order of magnitude underluminous in soft X-rays given the large far-infrared luminosity.

It is interesting to compare between the wide-band energy distributions of Arp220 and a similar far-infrared galaxy NGC6240, which is also a merger system with a comparable, but factor of 2 smaller, infrared luminosity (Fig. 4). The nuclei of both galaxies are classified as LINERs (e.g., Veilleux, Kim & Sanders 1998) and their optical, near-infrared to mid-infrared spectral features are dominated by starburst emission (Genzel et al 1998; Lutz, Veilleux & Genzel 1999; but also see Dudley 1999). The energy distributions of the two objects are rather similar from millimetre to optical bands, but differ significantly in the X-ray band (also in the radio band longward of several GHz, which could be due to free-free absorption). Firstly, the soft X-ray emission of Arp220 is about an order of magnitude below that of NGC6240, as demonstrated in Fig. 4. Secondly, in NGC6240, a heavily obscured active nucleus emerges in the hard X-ray band while the soft X-ray emission still originates from the starburst (Iwasawa & Comastri 1998; Vignati et al 1999). A recent Chandra HRC soft X-ray image of NGC6240 shows no point-like source but extended emission, suggesting thermal emission originating from the starburst to be a dominant soft X-ray source, although it could be a powerful photoionized nebula due to the hidden active nucleus, reminiscent of that in NGC1068 (Zezas et al 2001). Both galaxies show large-scale H$`\alpha `$/soft X-ray nebulae which are probably both produced by starburst-driven winds (“superwinds”, Heckman, Armus & Miley 1990; Heckman et al 1996). The luminosity of the H$`\alpha `$ nebula of Arp220 is also an order of magnitude below that of NGC6240 (Heckman, Armus & Miley 1987). The near-infrared H2 line luminosities of Arp220 and NGC6240 (e.g., Rieke et al 1985) also suggest that, if this line is shock-heated by the superwinds, the mechanical luminosity of the wind in Arp220 is a factor of $`10`$ smaller than NGC6240. Therefore, in terms of the products of the superwinds, NGC6240 is much more powerful than Arp220, and yet possesses a powerful active nucleus hidden from direct view.

Besides the X-ray properties, following two points may highlights possible presence or absense of a massive central objects in the two galaxies. The stellar velocity dispersions inferred from the near-infrared CO band absorption features of NGC6240 ($`\sigma 360`$ km s-1) and Arp220 ($`\sigma 150`$ km s-1) are very different (Doyon et al 1994; Shier, Rieke & Rieke 1996). The dispersion velocity of NGC6240 is, in fact, unusually large compared with other infrared galaxies. This may indicate that NGC6240 has a massive object in the centre while Arp220 does not. The other is their radio morphology. NGC6240 shows two strong compact sources with diffuse emission (Colbert et al 1994) whilst many radio sources distributed over the galaxy, reminiscent of those in the nearby starburst galaxies M82 and NGC253, have been found in Arp220 (Smith et al 1998).

The nearby far-infrared galaxy NGC4945 is less powerful than Apr220 and NGC6240 but has similar characteristics and is a prototype of active nuclei with absorption column density exceeding $`10^{24}`$cm-2. Interestingly, the hard X-ray ($``$20–150 keV) and radio emission of NGC4945 would compare with that of NGC6240, when the SED of NGC4945 is scaled for the 60–100$`\mu `$m luminosity to match Arp220 (Fig. 4).

Among possible explanations for the small soft X-ray luminosity in Arp220 are 1) an obscuration in the X-ray nebula; 2) a dense environment for the star forming region; 3) the age of the starburst; 4) metallicity effects; and 5) a weak starburst. These possibilities are discussed below.

Observed soft X-ray emission is subject to photoelectric absorption and could easily be suppresed by an order of magnitude. Although the soft X-ray emission in Arp220 is extended over a 20 kpc scale (Heckman, Armus & Miley 1987), if it is emitted from a number of small, dusty clumps (see Strickland et al 2000 for the case of NGC253), suppression of thermal X-ray emission is possible through absorption within the individual clumps. A study of NaD absorption features in starburst galaxies by Heckman et al (2000) suggests that the column density is a few times of $`10^{21}`$cm-2. However, the absorption feature due to the interstellar medium is shallower in Arp220 than in NGC6240. Therefore, as far as the comparison between the two galaxies is concerned, there is no reason why the H$`\alpha `$/X-ray nebula of Arp220 should be more obscured than NGC6240. Since the extended HI gas around Arp220 avoids the superwind region (Hibbard, Vacca & Yun 2000), absorption by this HI gas is also unlikely. Properties of the obscured starburst region itself are constrained by ionizing photon arguments (Shioya, Trentham & Taniguchi 2001) and the millimetre emission measurement (Scoville, Yun & Bryant 1997). We note that the 5–10 keV X-ray emission is least absorbed and so should be a good direct probe of starburst activity.

To yield the faint superwind features, the mechanical luminosity emerged outside the starburst region for heating the ISM should be small (since the superwind-heated soft X-ray luminosity is almost proportional to the mechanical luminosity, see Heckman et al 1996). Perhaps an unusually dense environment in the starburst region in Arp220 suppresses the conversion from the mechanical energy of supernovae and stellar winds to that driving the superwind, due to less effective thermalization than in other superwind galaxies. The energy lost here goes to UV radiation via fast cooling of the dense medium, which, in turn, heats surrounding dust and increases the infrared emission. This could make a fainter superwind-heated X-ray nebula and more luminous infrared dust radiation, i.e, a larger $`L_{\mathrm{FIR}}/L_{\mathrm{SX}}`$, than in a lower density medium for which the initial thermalization is efficient. The condition for this to occur (cooling time becomes shorter than expansion timescale) would be the density of the interstellar medium being larger than $`10^6`$ cm-3 (e.g, Fabian & Terlevich 1996), which is, however, much larger than $`2\times 10^4`$ cm-3 estimated for the nuclear molecular disk (Scoville et al 1997).

X-ray production by a starburst somewhat delays through thermalization of the core injection region and formation of X-ray binaries. The evolution of X-ray emission due to starburst-driven winds is computed by Strickland & Stevens (2000) and X-ray properties as a function of merger evolution are discussed in Read & Ponman (1998). It is possible that about one order of magnitude variation in X-ray luminosity occurs after a burst of star formation. However, since the far-infrared luminosity reflects on-going star formation, finding a match between large $`L_{\mathrm{FIR}}`$ and a small $`L_{\mathrm{SX}}`$ as seen in Arp220 appears to be difficult. A study of molecular gas dynamics suggets that the galaxy merger in NGC6240 is in an earlier stage than in Arp220 and an even more intensive star formation is still to come in NGC6240 as the merger advances (Tacconi et al 1999). This predicts an increase in the far-infrared luminosity of NGC6240 to rival Arp220 but does not seem to help the soft X-ray emission in NGC6240, which is already one order of magnitude more luminous than Arp220, to decline to match that of Arp220, unless there is an unknown mechanism to suppress the soft X-ray production during the peak of star formation.

Metallicity afftects the emissivity of the hot gas (e.g., Strickland & Stevens 2000). However, the evident Fe-L emission in the soft X-ray spectrum rules out an anomalously low metallicity in the X-ray nebula. The massive X-ray binary population appears to depend in part on the metallicity of a galaxy (Clarke et al 1978). This could be due to effects on the initial-mass function, binary evolution or on stellar wind rates. Unusually high metallicity is needed to suppress the formation of X-ray binaries.

The last possibility of a weak starburst leaves an accretion-powered massive black hole to play a significant role in the energetics in Arp220. Despite the lack of AGN features in any waveband, this is still viable, although it is hard to prove. A central source must be thoroughly buried in heavy obscuration. Since the central part of Arp220 is extremely rich in molecular gas (Sanders, Scoville & Soifer 1991; Solomon, Radford & Downes 1992), there is no shortage in supply for such obscuring material. Here it is interesting to note that the dense molecular gas in Arp220 is in the shape of a thin disk with a radius $`200`$ pc containing the two nuclei (Scoville, Yun & Bryant 1997), while in NGC6240, the highest molecular concentration occurs between the two nuclei (Tacconi et al 1999), which may cause a difference in their nuclear obscuration. The optical depth of the dust shrouds must be large so that the temperature of the dust reradiation we are seeing is cool as observed, and the covering factor must also be almost unity in order not to expose a hot dust region. Under this condition, the PAH emission, which is observed strongly (Strum et al 1996; Genzel et al 1998), should not be destroyed by X-ray irradiation (Voit 1992) and the photon-excess problem due to AGN discussed by Shioya et al (2001) would become irrelevant. A large covering factor of the obscuration is also required to explain the lack of reflected X-ray light, i.e., there should be little light escaping from the nuclear obscuration to be scattered into our line of sight. One of the few recognizable spectral features expected other than black body emission is a deep silicate absorption feature at 10$`\mu `$m, which is indeed observed and a scaled-up protostar model can explain the mid-infrared spectrum of Arp220 (Dudley & Wynn-Williams 1997).

Since we detected neither absorbed hard X-ray emission nor reflection from such an active nucleus, the only viable solution is to have a Compton-thick source without significant reflected light. In the next subsection, we use the PDS upper limit to constrain the properties of such an X-ray nucleus, if present.

### 4.3 Hard X-ray constraint on a hidden active nucleus

The hard X-ray flux limit implied from the PDS data depends on assumed spectral models. In the interest of an absorbed power-law component, we first estimate the lowest possible $`N_\mathrm{H}`$ value. Suppose the PDS upper limit was real and no emission from such an absorbed source is detected with the MECS (see the previous subsection), then a lower bound of absorption column density could be estimated by combining with the MECS data at the high energy end (say 7–10 keV data). When a photon index of $`\mathrm{\Gamma }=2`$ is assumed for the absorbed power-law, the lower limit of $`N_\mathrm{H}`$ is $`2\times 10^{24}`$cm-2, where the effect of Compton scattering in a spherical obscuration is taken into account (Matt et al 1999). The 13–50 keV flux for the PDS upper limit is then $`3.5\times 10^{12}`$erg cm-2 s-1(or $`2.1\times 10^{42}`$erg s-1 in luminosity).

We then estimate the absorption-corrected 2–10 keV luminosity of the power-law source with various absorption column densities larger than the lower limit value obtained above. Spherical obscuration is assumed for all cases. The 2–10 keV luminosity is then converted to bolometric luminosity, assuming a typical energy distribution of Seyfert galaxies and QSOs (e.g., Elvis et al 1994). A reasonable range of the $`L_{210\mathrm{k}\mathrm{e}\mathrm{V}}/L_{\mathrm{bol}}`$ ratio is 3 to 10 per cent. Provided all the absorbed radiation from an obscured source is reradiated in the infrared band, the upper limit the AGN fraction powering the infrared luminosity of Arp220 can be plotted as a function of absorption column density (Fig. 5). This plot shows that the column density must exceed $`10^{25}`$cm-2 for a spherically-obscured active nucleus to be the major power source in Arp220. In this case, the column density is so high that Compton down-scattering suppresses the transmitted light to an undetectable level. As mentioned in the Introduction, even if cold reflection is present, the limit obtained from the MECS data predicts its flux level well below the PDS detection limit.

If the hard X-ray source in NGC1068 ($`0.2`$ ct s-1 detected by the BeppoSAX PDS, Matt et al 1997), a Compton-thick AGN with no transmitted hard X-ray component at the distance of 14 Mpc, is scaled by the $`L_{\mathrm{ir}}`$ and located at the distance of Arp220, then the expected PDS count rate is $`0.05`$ct s-1, which is consistent with no significant detection in the PDS data.

## 5 summary

Neither a strong Fe K line nor hard X-ray excess emission is detected from Arp220 with BeppoSAX. Although the lack of AGN signatures points to a starburst being a major energy source of the luminous infrared emission, the weakness of the soft X-ray emission, which should also be powered by the starburst, remains puzzling. In the context of starburst outflow, Arp220 does not appear to be as powerful as expected from the large infrared luminosity. An alternative is that much of the bolometric luminosity is powered by an active nucleus entirely obscured by thick absorbing matter, which must exceed $`10^{25}`$cm-2.

## Acknowledgements

We thank Dave Sanders, Joss Bland-Hawthorn, Neil Trentham and Yoshiaki Taniguchi for useful discussion. This research has made use of the NASA/IPAC Extragalactic Database (NED) which is operated by the Jet Propulsion Laboratory, California Institute of Technology, under contract with the National Aeronautics and Space Administration. PPARC (KI) and Royal Society (ACF) are thanked for support.


text:
# Anisotropic scaling and generalized conformal invariance at Lifshitz points

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## Abstract

The behaviour of the $`3D`$ axial next-nearest neighbour Ising (ANNNI) model at the uniaxial Lifshitz point is studied using Monte Carlo techniques. A new variant of the Wolff cluster algorithm permits the analysis of systems far larger than in previous studies. The Lifshitz point critical exponents are $`\alpha =0.18(2)`$, $`\beta =0.238(5)`$ and $`\gamma =1.36(3)`$. Data for the spin-spin correlation function are shown to be consistent with the explicit scaling function derived from the assumption of local scale invariance, which is a generalization of conformal invariance to the anisotropic scaling at the Lifshitz point.

. \]

The modern understanding of critical phenomena is governed by the notion of scale invariance. For isotropic critical systems the extension from global, spatially homogeneous scaling to space-dependent rescaling factors leads to the requirement of conformal invariance of the correlators. This approach has proven to be very fruitful when examining isotropic equilibrium critical systems, especially in two dimensions.

On the other hand, little is known for systems with strongly anisotropic critical points, where the value of the anisotropy exponent $`\theta `$ differs from unity. In these cases, the two-point function $`C(\stackrel{}{r}_{},r_{})`$ satisfies the scaling form

$$C(\stackrel{}{r}_{},r_{})=b^{2x}C(b\stackrel{}{r}_{},b^\theta r_{})=r_{}^{2x}\mathrm{\Omega }(r_{}r_{}^\theta )$$
(1)
where $`r_{}`$ and $`r_{}=|\stackrel{}{r}_{}|`$ are the distances parallel and perpendicular with respect to a chosen axis, $`x`$ is a scaling dimension, $`\theta `$ is the anisotropy exponent and $`\mathrm{\Omega }(v)`$ is a scaling function. Scale invariance alone is not enough to determine the form of the function $`\mathrm{\Omega }(v)`$.

Recently, a generalization of conformal invariance involving local space-time-dependent scale transformations for anisotropy exponents $`\theta 1`$ has been proposed. This approach attempts to generalize the scaling (1), usually considered with $`b`$ constant, to space-dependent rescaling $`b=b(\stackrel{}{r}_{},r_{})`$, thereby assuming that the two-point functions still transform in a simple way. These transformations are constructed, starting from the conformal transformations $`r_{}(\alpha r_{}+\beta )/(\gamma r_{}+\delta )`$ with $`\alpha \delta \beta \gamma =1`$, in such a way that the transformations in the ‘spatial’ coordinates $`\stackrel{}{r}_{}`$ are consistent with the anisotropic scaling (1). Systems which are invariant under these transformations and whose correlators, generalizing (1), transform covariantly under them, are said to satisfy local scale invariance (LSI). It turns out that if $`\theta =2/N`$, where $`N`$ is a positive integer, $`\mathrm{\Omega }(v)`$ satisfies the differential equation

$$\alpha _1\frac{\mathrm{d}^{N1}\mathrm{\Omega }(v)}{\mathrm{d}v^{N1}}v^2\frac{\mathrm{d}\mathrm{\Omega }(v)}{\mathrm{d}v}\zeta v\mathrm{\Omega }(v)=0$$
(2)
where $`\zeta =2x/\theta `$ and $`\alpha _1`$ is a constant. Eq. (2) can be explictly solved in terms of hypergeometric functions $`{}_{2}{}^{}F_{N1}^{}`$ (conformal invariance is reproduced for $`N=2`$ and $`N=1`$ gives the non-relativistic Schrödinger invariance). Evidently, the above hypothesis of LSI in systems satisfying (1) is a strong one and relies on certain assumptions about the structure of the underlying field theory. In this letter, we shall test the idea of LSI by explicitly checking the resulting expressions for $`\mathrm{\Omega }(v)`$ in a non-trivial spin system which satisfies the strongly anisotropic scaling (1).

While dynamical scaling (1) occurs in critical dynamics (then $`\theta `$ is referred to as dynamical exponent) or in true non-equilibrium phase transitions such as directed percolation, well-known examples of stongly anisotropic equilibrium criticality are the Lifshitz points  encountered in systems with competing interactions. At a Lifshitz point, a disordered, an uniformly ordered and a periodically ordered phase become indistinguishable. The simplest model for these is the ANNNI (axial next-nearest neighbour Ising) model which describes faithfully, among others, magnetic systems, alloys or uniaxially modulated ferroelectrics. Recently, a large variety of new physical systems (ferroelectric liquid crystals, uniaxial ferrolectrics, block copolymers or even quantum systems) were shown to possess a Lifshitz point which has stimulated renewed interest in its properties. Furthermore, new field theory studies have lead to more refined estimates (in the framework of an $`ϵ`$-expansion) of the critical exponents of the general $`m`$-fold Lifshitz points in $`d`$ dimensions with a $`n`$-component order parameter.

Here, we study the $`3D`$ ANNNI model, defined on a cubic lattice with periodic boundary conditions. The Hamiltonian is

$``$ $`=`$ $`J{\displaystyle \underset{xyz}{}}s_{xyz}\left(s_{(x+1)yz}+s_{x(y+1)z}+s_{xy(z+1)}\right)`$ (4)
$`+\kappa J{\displaystyle \underset{xyz}{}}s_{xyz}s_{xy(z+2)}`$
with $`s_{xyz}=\pm 1`$, whereas $`J>0`$ and $`\kappa >0`$ are coupling constants. In $`z`$-direction competition between ferromagnetic nearest neighbour and antiferromagnetic next-nearest neighbour couplings takes place, leading to a rich phase diagram with a multitude of different phases, both commensurate and incommensurate to the underlying cubic lattice. The anisotropy exponent $`\theta =\nu _{}/\nu _{}`$, where $`\nu _{}`$ und $`\nu _{}`$ are the exponents of the correlation lengths parallel and perpendicular to the $`z`$-axis. At the uniaxial Lifshitz point, a recent careful field-theoretical calculation shows that $`\theta =\frac{1}{2}aϵ^2+O(ϵ^3)`$ in a second-order $`ϵ`$-expansion (with $`ϵ=4.5d`$) where $`a0.0054`$ for the $`3D`$ ANNNI model.

Our main purpose will be the numerical computation and thorough analysis of the critical spin-spin correlation function at the uniaxial Lifshitz point of the ANNNI model through a large-scale Monte Carlo simulation. The agreement between our numerical results and the analytic expression for $`\mathrm{\Omega }(v)`$ derived from (2) presents evidence that local scale invariance, as formulated in Ref. , is realized as a new symmetry in strongly anisotropic equilibrium critical systems.

Such a study does require reliable and precise estimates of the critical exponents. However, published estimates of critical exponents obtained with different techniques spread considerably, see Table I. We therefore undertook large-scale Monte Carlo simulations to estimate the exponents reliably. Previous Monte Carlo studies considered only small systems of (mostly) cubic shape. Here, we present calculations for large systems of anisotropic shape with $`L\times L\times N`$ spins, with $`20L240`$ and $`10N100`$, taking into account the special finite-size effects coming from the anisotropic scaling at the Lifshitz point. This is the first study of the ANNNI model where the exponents $`\alpha `$, $`\beta `$, and $`\gamma `$ are computed independently.

As usual, the problems coming from critical slowing-down encountered when using local Monte Carlo dynamics, are alleviated by using non-local methods, such as the Wolff cluster algorithm. For the Ising model with only a nearest neighbour coupling $`J`$, this algorithm may be described as follows: one chooses randomly a lattice site, the seed, and then builds up iteratively a cluster by including a lattice site $`j`$ (with spin $`s_j`$), neighbour to a cluster site $`i`$ (with spin $`s_i`$), with probability $`p=\frac{1}{2}\left(1+\text{sign}\left(s_is_j\right)\right)\left(1\mathrm{exp}\left[2J/(k_BT)\right]\right)`$. One ends up with a cluster of spins having all the same sign which is then flipped as a whole. This kind of same-sign clusters are obviously not adapted to our problem because of the competing interactions along the z-direction, see (4).

We therefore propose the following modified cluster algorithm. Starting with a randomly chosen seed, one again builds up iteratively a cluster. Consider a newly added cluster lattice site $`i`$ with spin $`s_i`$. A lattice site $`j`$ with spin $`s_j`$ nearest neighbour to $`i`$ is included with probability $`p_\mathrm{n}=p`$, whereas an axial next-nearest neighbour site $`k`$ with spin $`s_k`$ is included with probability $`p_\mathrm{a}=\frac{1}{2}\left(1\text{sign}\left(s_is_k\right)\right)\left(1\mathrm{exp}\left[2J\kappa /(k_BT)\right]\right)`$. Thus, the final cluster, which will be flipped as a whole, contains spins of both signs. Ergodicity and detailed balance are proven as usual. This algorithm works extremely well in the ferromagnetic phase and in the vicinity of the Lifshitz point. Generalization to other systems with competing interactions is straightforward. For the computation of the spin-spin correlation function we adapt in a similar way a recently proposed very efficient algorithm using Wolff clusters. This algorithm yields the infinite-system correlation functions at temperatures above $`T_c`$ and largely reduces finite-size effects at the critical temperature as compared to a more traditional approach. These algorithms will be discussed in detail elsewhere.

We now outline the determination of the critical exponents. The results are listed in Table I. As an example, Figure 1 shows the effective exponent

$$\beta _{\mathrm{eff}}=\frac{\mathrm{d}\mathrm{ln}m}{\mathrm{d}\mathrm{ln}t},$$
(5)
where $`m`$ denotes the magnetization and $`t=1T/T_c`$. In the limit $`t0`$ the effective exponent yields the critical exponent $`\beta `$, provided finite-size effects can be neglected. The two sets of data in Figure 1 correspond to two different paths in the temperature-interaction space, both ending at the point ($`\kappa =0.270`$, $`T_c=3.7475`$), setting $`J/k_B=1`$. For set (a) $`\kappa `$ was fixed at 0.270, whereas for set (b) $`\kappa =0.270+1.6(1/T1/T_c)`$. The corrections to scaling for set (b) are small compared to set (a), resulting in a plateau for $`t0.06`$, thus making a very precise estimation of $`\beta `$ possible. Of course, finite-size effects have to be monitored carefully. As usual, we adjust the system size in order to circumvent finite-size dependences. For the determination of the susceptibility and specific heat critical exponents $`\gamma `$ and $`\alpha `$, see Table I, data obtained at temperatures both below and above $`T_c`$ were analysed. Our error bars take into account the sample averaging as well as the uncertainty in the location of the Lifshitz point. Based on our data, we locate the Lifshitz point at $`\kappa =0.270\pm 0.004`$, $`T_c=3.7475\pm 0.0005`$, thus confirming an estimation from a high temperature series expansion.

The agreement of the independently estimated exponents $`\alpha `$, $`\beta `$ and $`\gamma `$ with the scaling relation $`\alpha +2\beta +\gamma =2`$, up to $`0.8\%`$, illustrates the reliability of our data.

We are now ready to discuss the scaling of the spin-spin correlation function $`C(\stackrel{}{r}_{},r_{})=s_{\stackrel{}{r}_{},r_{}}s_{\stackrel{}{0},0}`$ and its scaling function $`\mathrm{\Omega }(v)`$ as defined in (1). In $`(d_{}+1)`$ dimensions, one has $`\zeta =2(d_{}+\theta )/\theta (2+\gamma /\beta )`$. For the $`3D`$ ANNNI model, $`\zeta =1.30\pm 0.05`$, where the error follows from the errors in the values of the critical exponents. In Figure 2 we show selected data for the function

$$\mathrm{\Phi }\left(u\right)=u^\zeta \mathrm{\Omega }(1/u)$$
(6)
with $`u=\sqrt{r_{}}/r_{}`$, as computed by Monte Carlo simulations of a system with $`200\times 200\times 100`$ spins (assuming $`\theta =1/2`$). This permits a nice visual test of the data collapse and establishes scaling.

The small deviations (of order $`2\%`$) from the value $`\theta =1/2`$ obtained in recent field-theoretical calculations are not yet distinguishable from the purely numerical errors in our data and the exponents derived from them. Therefore, for our purposes, namely the test of LSI, it is enough to set $`\theta =2/N=1/2`$, leading to $`N=4`$ in the differential equation (2). In addition, the scaling form (1) implies the boundary condition $`\mathrm{\Omega }(v)v^\zeta `$ for $`v\mathrm{}`$. For $`N=4`$, there are two independent solutions of eq. (2) satisfying this boundary condition and the scaling function becomes

$$\mathrm{\Omega }(v)=b_0F_0(v/(4\alpha _1)^{1/4})+b_1vF_1(v/(4\alpha _1)^{1/4})$$
(7)
where

$`F_0(x)`$ $`=`$ $`{\displaystyle \frac{\mathrm{\Gamma }(3/4)}{\mathrm{\Gamma }(\zeta /4)}}{\displaystyle \underset{n=0}{\overset{\mathrm{}}{}}}{\displaystyle \frac{\mathrm{\Gamma }(n/2+\zeta /4)}{n!\mathrm{\Gamma }(n/2+3/4)}}\left(x^2\right)^n`$ (8)
$`F_1(x)`$ $`=`$ $`{\displaystyle \frac{\mathrm{\Gamma }(3/2)}{\mathrm{\Gamma }(\frac{1}{4}(\zeta +1))}}{\displaystyle \underset{n=0}{\overset{\mathrm{}}{}}}{\displaystyle \frac{\mathrm{\Gamma }((n+1+\zeta )/4)s(n)}{\mathrm{\Gamma }(n/4+1)\mathrm{\Gamma }(\frac{1}{2}(n+3))}}(x)^n`$ (9)
and $`s(n)=\frac{1}{\sqrt{2}}(\mathrm{cos}\frac{n\pi }{4}+\mathrm{sin}\frac{n\pi }{4})\mathrm{cos}\frac{n\pi }{4}`$. Here $`\alpha _1`$ is the constant occuring in (2) and $`b_{0,1}`$ are free parameters. Since $`b_0`$ and $`\alpha _1`$ are merely scale factors, the functional form of the scaling functions $`\mathrm{\Omega }(v)`$ and $`\mathrm{\Phi }\left(u\right)=u^\zeta \mathrm{\Omega }(1/u)`$ depends on the single universal parameter $`p:=\alpha _1^{1/4}b_1/b_0`$.

To see this, consider the moments $`M(n):=_0^{\mathrm{}}𝑑uu^n\mathrm{\Phi }(u)`$. For $`\theta =1/2`$ and taking into account (7), it follows that in the scaling region the moment ratios

$$J(\left\{m_i\right\};\left\{n_j\right\}):=\underset{i=1}{\overset{k}{}}M(m_i)/\underset{j=1}{\overset{k}{}}M(n_j)$$
(10)
with $`k2`$ and $`_im_i=_jn_j`$ are independent of $`b_0`$ and $`\alpha _1`$ and only depend on the functional form of $`\mathrm{\Phi }(u)`$ as parametrized by $`p`$. Our Monte Carlo data for the spin-spin correlator will be consistent with LSI if the values of $`p`$ determined from several different ratios $`J`$ coincide.

As we are not able to compute numerically the function $`\mathrm{\Phi }(u)`$ for values of $`u`$ below $`u_00.22`$ a direct analysis along the lines just sketched is not possible. Instead we have to consider the moments $`\stackrel{~}{M}(n):=_{u_0}^{\mathrm{}}𝑑uu^n\mathrm{\Phi }(u\alpha _1^{1/4})=\alpha _1^{(n+1)/4}_{w_0}^{\mathrm{}}𝑑ww^n\mathrm{\Phi }(w)`$ with $`w_0=u_0\alpha _1^{1/4}`$. The moment ratios $`\stackrel{~}{J}(\left\{m_i\right\};\left\{n_j\right\})`$ (defined in complete analogy with (10)) then depend on the scale factor $`\alpha _1^{1/4}`$ through $`w_0`$. The parameters $`\alpha _1`$ and $`p`$ are determined from the following scheme. Choosing a suitable starting value for $`\alpha _1`$ we compute an approximative value for $`p`$ by comparing the values of the moment ratios $`\stackrel{~}{J}`$ (obtained from the full data set for $`\mathrm{\Phi }(u)`$ as shown in the inset of Figure 2) with the $`p`$-dependent expressions coming from integrating the $`\stackrel{~}{M}(n)`$ using the analytic form (7,8). An improved value for $`\alpha _1`$ is then derived by comparing the values $`\stackrel{~}{M}(m)/\stackrel{~}{M}(n)`$ for arbitrary $`m`$ and $`n`$ obtained (i) from our numerical data and (ii) from the analytical expressions after inserting the value of $`p`$. The final values of $`\alpha _1`$ are obtained by averaging over five different pairs $`(m,n)`$.

The values of $`p`$ and $`\alpha _1`$ determined from several distinct moment ratios are collected in Table II. We obtain the mean values $`p=0.11(1)`$ and $`\alpha _1=33.2(8)`$. The consistency of the different determinations of the two parameters provides clear evidence in favour of the applicability of the hypothesis of local scale invariance to the Lifshitz point of the ANNNI model.

Finally, $`b_00.41`$ is obtained by adjusting the scale of $`\mathrm{\Phi }`$. Inserting these values into the analytical expression yields for $`\mathrm{\Phi }`$ the full curve shown in the inset of Figure 2. The agreement between our MC data and the theoretical result is remarkable.

Local scale invariance had been confirmed before at the Lifshitz point of the ANNNS model. In that exactly solvable model, the Ising model spins in (4) are replaced by spherical model spins $`s_{xyz}𝙸𝚁`$ together with the usual spherical constraint. At the Lifshitz point, one has $`\theta =1/2`$ and the exactly known spin-spin correlator agrees with the scaling form (7) for $`b_1=0`$. Our finding that LSI also appears to hold for the ANNNI model suggests that the domain of validity of LSI should extend beyond the context of free field theory which underlies the ANNNS model. It appears plausible that LSI will also hold true for the Lifshitz points of the ANNNXY, ANNNH,…models which are intermediate between the ANNNI and the ANNNS model. Since the number of dimensions $`d_{}`$ merely enters as a parameter, local scale invariance could also be tested along the lines of an $`ϵ`$-expansion. Finally, the consistency of other correlators (e.g. energy-energy) with LSI should be tested. We plan to come back to this elsewhere. It would be tempting to see whether the powerful techniques of $`2D`$ conformal invariance might be extended to the situation of anisotropic scaling realized at Lifshitz points. This would lead to numerous physical applications and is under investigation.

In conclusion, the precise localisation of the $`3D`$ ANNNI model Lifshitz point and improved estimates of its critical exponents allowed for the first time to determine reliably the scaling of the spin-spin correlator. Its functional form was found to agree with the prediction of local scale invariance. The confirmation of the applicability of local scale invariance to this situation suggests a new symmetry principle for the description of equilibrium systems with anisotropic scaling, especially for systems with competing interactions at their Lifshitz points.

Acknowledgements: We thank H.W. Diehl and M. Shpot for communicating their two-loop results before publication and the CINES Montpellier for providing substantial computer time (projet pmn2095).