format: text

text:
# Electric Field Effects on the Diffuse Scattering in PZN-8%PT

## I Introduction

The shape, size, density, and orientation of the polar nanoregions (PNR) that form below the Burns temperature $`T_d`$ Burns  in the lead-oxide class of relaxors Pb(Zn1/3Nb2/3)O3 and Pb(Mg1/3Nb2/3)O3 doped with PbTiO3 (PZN-$`x`$PT and PMN-$`x`$PT, respectively) are key parameters of interest to many researchers attempting to clarify the various mechanisms responsible for the exceptional piezoelectric properties exhibited by these materials. Park  First identified through optical measurements of the index of refraction by Burns and Dacol, Burns  the presence of PNR have been correlated with the onset of neutron diffuse scattering in PMN, Naberezhnov  a saturation of the unit cell volume below $`T_d`$Zhao  and the overdamping of long-wavelength phonon modes in PZN and PZN-8%PT. Gehring\_pzn ; Gehring\_pzn8pt  More recently an important model concerning the relationship between the PNR and the surrounding cubic lattice was presented by Hirota et al. Hirota  Based on neutron time-of-flight measurements of the diffuse scattering in PMN at 300 K performed by Vakhrushev et al.Vakhrushev  Hirota et al. noticed that the corresponding ionic displacements could be decomposed into a scalar shift (displacement) common to all atoms, and a pattern of shifts that satisfies a center-of-mass condition. Harada  It was further shown that these center-of-mass shifts are consistent with neutron inelastic measurements of the soft TO phonon intensity in PMN above $`T_d`$, thus providing compelling evidence that the polar nanoregions result from the condensation of a soft mode at the Burns temperature.

Subsequent measurements on PZN-8%PT using neutron diffraction techniques by Ohwada et al. demonstrate that the zero-field cooled structure at low temperature is not rhombohedral as had been previously believed. Ohwada  Instead, surprising evidence of a new phase, called phase X, was found that exhibits an average cubic unit cell structure. These findings motivated the high-energy x-ray study by Xu et al. on pure PZN, Xu  and the high-resolution neutron study by Gehring et al. on PMN-10%PT. Gehring\_pmn10pt  Both of these studies revealed a low-temperature bulk phase that is not rhombohedral, but rather consistent with the phase X observed by Ohwada et al. in PZN-8%PT. It has been suggested that the phase-shifted nature of the PNR could be responsible for stabilizing phase X at low temperatures as the uniform shift of the PNR would present a natural energy barrier in the system against the formation of a uniform polar state.

To shed more light on this idea, we have performed a study of the PNR in PZN-8%PT by measuring the response of the neutron diffuse scattering below the cubic-to-tetragonal phase transition temperature $`T_c470`$ K to an external electric field $`𝐄`$. As is well known, a classic ferroelectric system will break into many domains below $`T_c`$, and the application of an electric field can produce a nearly uniform polar state by aligning all of the domains via domain wall motion. In the case of the relaxor ferroelectric PZN-8%PT, however, our data show that for $`𝐄`$ oriented parallel to the  direction, only the diffuse scattering transverse to the (003) reciprocal lattice point decreases. The diffuse scattering transverse to the orthogonal (300) position is unaffected. Thus a macroscopic uniformly polarized state is not achieved. The model of phase-shifted PNR provides a possible explanation for these findings, as an electric field along  would remove the PNR shift along  while preserving that along .

## II Experimental Details

The neutron scattering data presented here were obtained on the BT9 triple-axis spectrometer located at the NIST Center for Neutron Research. The diffuse scattering near the reciprocal lattice points (300) and (003) was measured at a fixed neutron energy $`E_i=E_f=`$14.7 meV ($`\lambda =2.36`$ Å) using the (002) reflection of highly-oriented crystals of pyrolytic graphite (HOPG) as monochromator and analyzer. Horizontal beam collimations were 40-46-S-40-80 (S = sample).

The high-quality single crystal of PZN-8%PT used in this study was grown by the flux solution method Mulvihill  at the Pennsylvania State University. It is a sister crystal to the one used by Ohwada et al. in an earlier study, some results from which are presented in this paper. Ohwada  The crystal weighs 1.1 gm (0.15 cm3), and is a rectangular block with 100 faces and dimensions $`7.2\times 6.9\times 3.0`$ mm3. Gold electrodes were plated onto the two largest surfaces of the crystal to which thin gauge copper wires were attached using a fired-on silver conductive adhesive epoxy cured at 100 C for 2 hours. In this geometry the field is always applied along a cubic  axis. These wires were twisted and soldered onto leads connected to a high voltage power supply. Tests were performed both before and after the experiment to verify that the voltage set by the power supply appeared across the sample. The difference between the set and measured voltage drop was always less than 1 %.

The crystal was mounted onto an electrically insulating boron nitride post using boron nitride paste to provide a strain-free environment for the sample. The crystal  axis was oriented vertically, giving access to reflections of the form $`(h0l)`$. The sample holder assembly was then mounted inside the vacuum space of a high-temperature closed-cycle 3He refrigerator, which was subsequently positioned and fixed onto the goniometer of the BT9 spectrometer.

## III Diffuse Scattering

The PZN-8%PT phase $`E`$-$`T`$ diagram has been mapped out by Ohwada et al., and is shown in Fig. 1. Ohwada  The data presented in the top panel were taken while cooling in a constant electric field, whereas those shown in the bottom panel were taken with increasing field at fixed temperature after first cooling in zero field. The electric field acts to stabilize the tetragonal phase as can be seen from the slope of the tetragonal (T) to cubic (C) phase boundary in Fig. 1(a), where the transition temperature increases with field. The transition temperatures, represented by the circles in Fig. 1, were determined from measurements of the lattice constants (Bragg peaks). But while this relaxor compound clearly exhibits a tetragonally-distorted structure, the precise nature of the polar order is still unknown.

Important information can be obtained about the polar order in the tetragonal phase of PZN-8%PT through measurements of the diffuse scattering. Fig. 2 shows neutron scattering measurements taken by Ohwada et al. (on a different PZN-8%PT single crystal, but grown using the same technique) near the (003) reciprocal lattice position, for which the diffuse scattering structure factor is known to be strong. Ohwada  The intensity at $`𝐐`$ = (0.04,0,3) is shown as a function of temperature at $`E=0`$ kV/cm (solid circles) and 3 kV/cm (open circles), with the field applied along the  direction. In the cubic phase at high temperature ($`T520`$ K) the diffuse scattering intensities are equal, indicating no field dependence. However at lower temperatures, in the tetragonal phase, the diffuse scattering is strongly suppressed by the field while the zero-field diffuse scattering intensity remains strong and increases with cooling. For purposes of comparison, the integrated Bragg intensity measured at (002) in zero-field is shown (scale on the right-hand side of Fig. 2). The Bragg intensity increases sharply below 500 K, which is consistent with the slope of the T-C phase boundary in Fig. 1.

The data in Fig. 2 were obtained at a fixed $`𝐐`$ value at two different field values. Information about the geometry of the diffuse scattering is presented in Fig. 3, which compares the diffuse scattering intensity measured at several different reciprocal lattice points at a fixed field strength of 2 kV/cm oriented along the  axis. The intensities measured around the (003) position (open circles) decrease upon cooling in field in agreement with the data of Fig. 2. However the striking behavior revealed in this figure is the that the diffuse intensities measured around the orthogonal (300) position remain high, much like the zero-field data shown in Fig. 2. The vertical arrows in this figure indicate the phase transition temperatures $`T_{MT}`$ and $`T_{TC}`$ between the monoclinic and tetragonal, and tetragonal and cubic phases, respectively.

To clarify this behavior wide scans were made of the scattered neutron intensity as a function of the reduced momentum transfer $`q`$ transverse to both the (300) and (003) Bragg positions as a function of field and temperature. The resulting data are plotted on a log-intensity scale in Fig. 4. The top two panels display transverse $`q`$-scans in zero field, and the bottom two panels show the same scans taken after cooling the sample in a 2 kV/cm field. In the cubic phase at 500 K we observe diffuse scattering of roughly equal intensity in zero field along directions transverse to both $`𝐐`$ = (300) and (003). This scattering does not change when an external electric field of 2 kV/cm is applied along the  direction. In the tetragonal phase at 400 K the diffuse scattering in zero field increases slightly, becoming somewhat stronger around (003) compared to (300). Then when the sample is field cooled, the diffuse scattering transverse to (003) is reduced substantially, as is suggested by the data shown in Fig. 3. Remarkably, however, the diffuse scattering transverse to (300) is unaffected. This latter result indicates that the application of a 2 kV/cm field is insufficient to produce a uniform polarization in the tetragonal phase. The dotted line in the lower left panel of Fig. 4 indicates the measured instrumental (Gaussian) resolution function. Although data are not shown, the same behavior was observed at 300 K in the monoclinic phase of PZN-8%PT as in the tetragonal phase at 400 K.

An effort was made to determine the field strength $`E_c`$ at which the diffuse scattering transverse to (300) begins to decrease. Fig. 5 shows the diffuse scattering intensity measured at $`𝐐`$ = (3,0,-0.06) at 450 K, still in the tetragonal phase, from zero to 10 kV/cm. All of these data were taken as a function of increasing electric field strength after first field cooling from 520 K in a field of 2 kV/cm except for the zero field data point, which was obtained after zero-field cooling. The solid and open circles are successive measurements at the same temperature and $`𝐐`$. The solid square shows the diffuse scattering intensity at 450 K at $`E`$ = 2 kV/cm. These data clearly reveal the inability of even a strong external electric field to diminish the diffuse scattering orthogonal to the field direction. Hence the underlying mechanism responsible for the diffuse scattering in PZN-8%PT must have an energy barrier that is sufficiently large in order to stabilize it against external fields of at least 10 kV/cm.

## IV Discussion

The results on PZN-8%PT presented here are significant not because the diffuse scattering measured transverse to (003) is suppressed by an external electric field, but rather because the diffuse scattering measured transverse to (300) is *not*. Independent of any model, our data provide unambiguous evidence that the field-induced polar state in this important relaxor material is not macroscopically uniform. This unusual finding must therefore be explained by any model that purports to address the fundamental properties of these lead-oxide relaxor compounds. While not unique, we believe that the concept of the phase-shifted polar nanoregions provides a natural explanation for the observed field and $`𝐐`$-dependence of the diffuse scattering in PZN8%PT. This phase shift, or uniform displacement, of the PNR occurs with respect to the surrounding cubic lattice at the Burns temperature $`T_d`$ where the PNR condense from the soft TO phonon mode (see the top panel in Fig. 6). This soft TO mode is in fact coupled to the TA mode as first shown by Naberezhnov et al., and later studied by Wakimoto et alNaberezhnov ; Wakimoto1  The uniform phase shift is believed to result from the fact that the soft TO mode is actually a soft-*coupled* mode that contains a significant transverse acoustic component, an idea originally proposed by Yamada and Takakura. Yamada

The results of our study can be explained quite simply on the basis of the shifted nature of the PNR, as illustrated by the three-panel schematic diagram shown in Fig. 6. In the top panel, the system is in the cubic phase, below the Burns temperature. The white squares represent the non-polar regions of the lattice (note that these are not individual unit cells), while the PNR are shown as the red hatched regions (corresponding to something of the order of 10 unit cells), which are slightly displaced in different directions from the cubic lattice. The arrows represent the direction and size of the uniform shift, which occurs in the direction of the PNR polarization. In the tetragonal phase ($`T<T_c`$) the lattice develops its own polarization as indicated by the red dotted shading, while the uniform shift of the PNR remains intact (see the upper left panel of Fig. 4). Under the application of an external electric field, the shifts antiparallel to $`𝐄`$ are removed, thereby reducing the local disorder, and in turn suppressing the diffuse scattering. (As it is unclear how much of the diffuse scattering transverse to the (003) reciprocal lattice position remains (see the lower left-hand panel of Fig. 4), we can only speculate that parallel shifts may be unaffected.) But the orthogonal PNR shifts are unaffected, and hence the corresponding diffuse scattering is also unaffected. Thus a macroscopically ordered polar phase is not achieved in this system, even under applied electric field strengths up to 10 kV/cm.

Interesting high-$`q`$ resolution studies in zero field have now been performed by Gehring et al. on PMN-10%PT, and Xu et al. on PMN-20%PT and PMN-27%PT. Gehring\_pmn10pt ; Xu\_pmn  These studies have examined the low-temperature phase in the PMN-$`x`$PT system, and document the existence of phase X up to PbTiO3 concentrations as high as 20%. The 27% sample finally exhibits the expected rhombohedral phase. The stability of this new phase X against the formation of a global rhombohedral polar phase at temperatures below $`T_c`$ can also be understood in terms of the phase-shifted PNR model. The latter study by Xu et al. in particular demonstrates that phase X is both undistorted and rhomohedrally polarized.

## V Acknowledgments

We would like to thank R. Erwin, Y. Fujii, K. Hirota, C. Stock, and S. Wakimoto, for stimulating discussions, and P. W. Rehrig for supplying the high quality PZN-8%PT single crystal. We acknowledge financial support from the U. S. Dept. of Energy under contract No. DE-AC02-98CH10886. We also acknowledge the U.S. Dept. of Commerce, NIST Center for Neutron Research, for providing the neutron scattering facilities used in this study.


text:
# Probing Molecular Dynamics at Attosecond Resolution with Femtosecond Laser Pulses

## Abstract

The kinetic energy distribution of D+ ions resulting from the interaction of a femtosecond laser pulse with D2 molecules is calculated based on the rescattering model. From analyzing the molecular dynamics, it is shown that the recollision time between the ionized electron and the D$`{}_{}{}^{+}{}_{2}{}^{}`$ ion can be read from the D+ kinetic energy peaks to attosecond accuracy. We further suggest that more precise reading of the clock can be achieved by using shorter fs laser pulses (about 15fs).

preprint: Prepare for Physical Review Letter, version 0.15,

Human experience shows that new areas of science and technology open up with the ability to make measurements at increasingly shorter time regime. With the advent of femtosecond (fs) lasers, femtochemistry became possible where chemical reaction dynamics can be probed at the atomic scale Zewail00 . Clearly, fs lasers cannot be used directly to probe electron dynamics which is in the attosecond (as) regime. While a substantial effort is being dedicated to developing single attosecond pulses Drescher01 ; Hentschel01 ; Drescher02 ; Baltuska03 , presently few laboratories have such lasers available.

An ingenious suggestion for performing measurements at attosecond resolution with fs lasers was proposed by Corkum and his group recently. Their results were reported in two recent publications, here to be called I Niikura02  and II Niikura03 , respectively. In their experiment, a 40 fs pulse, with mean wavelength ranging from 800 nm to 1850 nm, and peak intensity of about $`1.5\times 10^{14}`$ W/cm2, was used to ionize a D2 molecule to produce D+ ion. It was assumed that D2 was first ionized near the peak of the laser pulse to create a correlated electronic and nuclear wave packet. Within a single optical cycle, the electron was driven back to collide with D$`{}_{}{}^{+}{}_{2}{}^{}`$ and to excite it to the excited $`\sigma _u`$ electronic state which subsequently dissociated to produce D+. The kinetic energy of the D+ ion reflects the internuclear distance, as well as the time when the rescattering occurs. With proper laser intensity, both the initial ionization and the rescattering are found to occur at time interval of far less than one optical cycle, thus providing attosecond temporal resolution, irrespective of the femtosecond pulse duration of the laser. In II, by changing the wavelength of the fs laser, they concluded that the dissociation dynamics of D$`{}_{}{}^{+}{}_{2}{}^{}`$ can be used as a molecular clock and the clock can be read with attosecond resolution.

To read the molecular clock accurately, the rescattering mechanism which leads to the measurable D+ kinetic energy distribution has to be understood in details. In this Letter we report the main conclusion of our careful analysis of the rescattering mechanism. In contradiction to I and II, our analysis shows that the D+ ions are not produced by the dissociation of the excited D$`{}_{}{}^{+}{}_{2}{}^{}`$ ions. We found that the excited D$`{}_{}{}^{+}{}_{2}{}^{}`$ ions are readily further ionized by the laser and thus the D+ ions measured in I and II are mostly coming from the Coulomb explosion along the D+ \+ D+ potential curve. Our conclusion is consistent with the recent experiment of Alnaser et al. Alnaser03  where the branching ratio of D+ produced from Coulomb explosion vs. from dissociation was determined. Our analysis also shows that the dominant peak of the D+ kinetic energy distribution is from the third return of the rescattering process, rather than from the first return, as assumed in I and II. This has the effect that the previous molecular clock was not read correctly. From our analysis we further suggest that a more precise reading of the clock can be achieved with a shorter fs pulse.

In Fig. 1 we depict the physical processes in the rescattering

mechanism which are used for reading a “molecular clock”. Similar to the experimental arrangement of I and II, the D2 molecules are aligned perpendicular to the direction of a linearly polarized infrared laser. This configuration eliminates D+ ions from being produced either through bond softening or through charge resonance enhancement ionization Zou95a ; Bandrauk99 , even though both processes produce D+ ions at lower kinetic energies which can be separated from the higher energy ions produced through the rescattering process Alnaser03  considered here. Following Fig. 1, a D2 molecule is ionized near the peak field of the laser pulse at t0. This ionization launches two correlated wave packets: an electronic wave packet which is driven by the combined laser field and the Coulomb field of the D$`{}_{}{}^{+}{}_{2}{}^{}`$ ion, and a vibrational nuclear wave packet which is assumed to propagate freely in the $`\sigma _g`$ ground potential of D$`{}_{}{}^{+}{}_{2}{}^{}`$. The vibrational wave packet at t0 is taken to be the ground vibrational state of D2, assuming Frank-Condon principle. For $`t>t_0`$, the vibrational wave packet propagates outward and broadens, as shown in the top frame of Fig. 1. The electron initially is driven out by the laser field but returns after $`2/3`$ of an optical cycle to recollide with D$`{}_{}{}^{+}{}_{2}{}^{}`$ at time t1. The rescattering can excite D$`{}_{}{}^{+}{}_{2}{}^{}`$ to higher electronic states or to ionize it. To simplify the operation of the clock, the laser intensity is chosen such that the returning electron has small energy and ionization is negligible. Once the D$`{}_{}{}^{+}{}_{2}{}^{}`$ is in the excited electronic state, it can dissociate or it can be further ionized by the laser field. Since the laser pulse lasts for many optical cycles, the electron can revisit the D$`{}_{}{}^{+}{}_{2}{}^{}`$ ion many cycles later after the initial ionization. Thus rescattering can occur on the second return at t2, on the third return at t3, etc, see Fig. 1. For each initial t0, the return times $`t_1,t_2,t_3`$, … are fairly well defined. Since the initial ionization at t0 occurs only in a sub-fs time interval, the rescattering times ti (i=1,2,3,…) are also defined at the sub-fs (or attosecond) accuracy. If the rescattering populates only the lowest excited electronic state, $`\sigma _u`$, and then the D$`{}_{}{}^{+}{}_{2}{}^{}`$ dissociates, the peaks of the kinetic energy released can be used to read the clock at the rescattering times, as depicted in Fig. 1.

We have examined the rescattering model in details and found three major modifications to the simple model used in I and II. First, we found that excitation to the excited $`\pi _u`$ electronic state is not negligible in general. Second, once the D$`{}_{}{}^{+}{}_{2}{}^{}`$ ions are in the excited electronic states, they are readily ionized by the laser fields such that the D+ ions are predominantly produced from the Coulomb repulsion. This modifies the D+ ion energy distributions. Third, we found that rescattering from the third return is more important than from the first return, in disagreement with the model of I and II. However, our conclusion is identical to the rescattering model results of He where multiple returns have been shown to be dominant Yudin01 .

In the modelling, we calculate the ionization rate at t0 using the molecular tunneling (MO-ADK) model for a D2 molecule aligned perpendicular to the laser polarization Tong02b . The subsequent trajectory of the ionized electron is calculated classically in the field of D$`{}_{}{}^{+}{}_{2}{}^{}`$ and the laser, with initial longitudinal and transverse velocity distributions determined according to the ADK theory. The return energy and return time of the electron at the distance of closest approach are calculated. To obtain electron impact excitation probability from $`\sigma _g`$ to the excited $`\sigma _u`$ and $`\pi _u`$ electronic states of D$`{}_{}{}^{+}{}_{2}{}^{}`$, we used scaling relation similar to that used for He Yudin01 , taking the 1s to 2p excitation cross section for electron impact on H and He+ as input data Bray . Since D$`{}_{}{}^{+}{}_{2}{}^{}`$ is aligned perpendicular to the electron beam direction, we use the 2p1 excitation cross section for the $`\sigma _u`$ state and the 2p0 excitation cross section for the $`\pi _u`$ state, but each rescaled with their respective excitation energies. It is interesting to note that electron impact excitation to 2p0 is five to three times larger than excitation to 2p1 in the energy region of interest (the branching ratio for data from Bray Bray03  for H and from the experimental data of Merabet99  for He are essentially identical). Thus, different from I and II, we found that excitation to $`\pi _u`$ state is not negligible. Once the D$`{}_{}{}^{+}{}_{2}{}^{}`$ ions are in the excited electronic states, they can dissociate or further ionized by the laser. We use the MO-ADK model Tong02b  to calculate the ionization rate of D$`{}_{}{}^{+}{}_{2}{}^{}`$ in the $`\sigma _u`$ and $`\pi _u`$ states, at different internuclear separations and for molecules aligned perpendicular to the laser polarization. Since the electron cloud of the $`\pi _u`$ state for the perpendicularly aligned D$`{}_{}{}^{+}{}_{2}{}^{}`$ is along the laser field direction, it is readily ionized. For the $`\sigma _u`$ the ionization rates are smaller but increase rapidly with laser intensity. Using the ionization rates which are large only near $`t_1^{^{}},t_2^{^{}}`$, … (see Fig. 1) following the excitation of D$`{}_{}{}^{+}{}_{2}{}^{}`$ at $`t_1,t_2`$, etc, we calculated the ionization and dissociation yield and the D+ kinetic energy distributions. Since the vibrational wave packet spreads as time increases, we need to weight the R-dependence at each time in calculating the ionization and dissociation yields, as well as the corresponding energy of D+. In the simulation, we also have to integrate t0 near the peak of the field where ionization of D2 was initiated.

Figure 2(a) shows the total D+ spectra obtained from the present rescattering model. The total yield from ionization and dissociation is shown in solid line. Note that the

dissociation alone, shown in dashed lines, contributes little to the ion yield, except at lower energies. In Fig. 2(b) we identify the dissociation and ionization yields from rescattering at different times. This is important since it determines how precisely a molecular clock can be read. In the figure we separate the contributions into 1st and 2nd cycles. Each cycle is defined to be one full optical cycle after the electron is born. Thus the ionization peak from the first cycle measures D+ ion from rescattering occurring near t1, while the ionization yield from the second cycle is due to rescattering occurring mostly at t2 and t3. Since the return energy at t2 is smaller, contribution in the second cycle comes mostly from rescattering at t3. From Fig. 2(b), the peak position for the 3rd return in the ionization spectra essentially coincides with the peak position from the first return in the dissociation spectra. This peak in the total D+ ion spectra was identified in II as a reading of the clock at t1, while our analysis shows that this should be a reading of t3. (Note that the spectra in Fig. 2(a) include contributions from higher returns that are not shown in Fig. 2(b).)

In Fig. 3(a) we show the calculated D+ spectra at four different

wavelengths used in II. The data are to be compared to their Fig. 2 except that we plot against the sum energy which is twice the energy per D+ used in II. The comparison shows reasonable agreement, but not in details, since the modelling does not account for the volume effect and the finite acceptance angle used in the experiment. However, the shift of the main peak with increasing wavelength is clear. In Table 1 we compare the data

deduced from II with the data deduced from our calculations shown in Fig. 3(a). The experimental peak energy for each wavelength is shown in column 2. Assuming that the peak is due to dissociation for rescattering at t1, the expected kinetic energy, the mean internuclear separation and the rescattering time t1 were derived in II, and are shown in the third column. According to our model, the peak at each wavelength is due to rescattering at t3, obtained from the ionization signal. The predicted deuteron energies from our modelling , shown in the 4th column, are in good agreement with the experimental data. However, we read a different mean internuclear separation and a different rescattering time. From this Table, we note that these measurements imply a sub-angstrom resolution in the internuclear separation or an attosecond resolution in the recollision time.

In Fig. 3(a) the peak positions for the 1530 nm and 1850 nm data points are not very sharp. From Table I we note that t3 for each case is 8.6 fs and 10.5 fs respectively. At such long time after the wave packet is created, the spreading of the vibrational wave packet is large such that the clock can no longer be well read. In fact, the peak energy and the mean internuclear separation for these two wavelengths are calculated from the third return alone, not from the full spectra. Thus the longer wavelength laser blurs the reading of the clock.

Another issue that affects the reading of the clock is the pulse duration. A clock designed to read t1 appears preferable since the vibrational wave packet is not significantly broadened within one optical cycle. However, at t1 the mean internuclear separation is small and the molecular potential curves are steep. Upon reflection, this results in a rather broad D+ kinetic energy spectrum, see the dissociation or ionization peaks from the first return in Fig. 2(b). Signals from the first return are also weak, and the structures are easily buried by contributions from the third return. Indeed, our model indicates that the kinetic energy spectra are dominated by rescattering from the third return. Even though the vibrational wave packet is broadened more at t3, the breakup occurs at larger internuclear separations where the potential curves are rather flat, resulting in sharper deuteron energy spectra, see Fig. 2(b). Unfortunately for a 40 fs pulse used in I and II, higher returns ( for $`t>t_3`$) still contribute to the rescattering process. These higher returns modify the ion yield in the lower energy region, thus shifting the overall peak position. By using a shorter laser pulse, contributions from these higher multiple returns can be eliminated. In Fig. 3(b) we show the calculated ion yield for a 15 fs laser pulse at the same intensity as in Fig. 3(a). Clearly the main peak in the ion yield is more prominent and thus the time resolution is improved. Note that the clock is not expected to be affected by the lack of knowledge of the absolute phase of the few-cycle laser pulse since the clock is measured from the time t0 where D2 is first ionized. However, our analysis does not include volume effect, nor the acceptance angle of D+ ions, which can reduce the precision of the molecular clock.

In summary, we examined the rescattering mechanism for the production of high energy D+ ions in laser-D2 interaction. We show that the D+ ions are produced mainly not from the dissociation of D$`{}_{}{}^{+}{}_{2}{}^{}`$ after it is excited by the returning electron, but rather by Coulomb explosion after the excited D$`{}_{}{}^{+}{}_{2}{}^{}`$ is further ionized by the laser. We agree with Niikura et al. Niikura02 ; Niikura03  that the ion spectra can be used as a molecular clock with attosecond precision, and suggest that experiments with a shorter fs (about 15fs) laser pulse would improve the precision of the clock.

This work is in part supported by Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U. S. Department of Energy. CDL also wishes to thank Igor Bray for communicating to him the partial 1s $``$2pm (m=0,1) cross sections.


text:
# Ground state order and spin-lattice coupling in tetrahedral spin systems Cu2Te2O5X2

## Abstract

High-resolution ac susceptibility and thermal conductivity measurement on Cu2Te2O5X2 (X=Br,Cl) single crystals are reported. For Br-sample, sample dependence prevents to distinguish between possibilities of magnetically ordered and spin-singlet ground states. In Cl-sample a three-dimensional transition at 18.5 K is accompanied by almost isotropic behavior of susceptibility and almost switching behavior of thermal conductivity. Thermal conductivity studies suggest the presence of a tremendous spin-lattice coupling characterizing Cl- but not Br-sample. Below the transition Cl-sample is in a complex magnetic state involving AF order but also the elements consistent with the presence of a gap in the excitation spectrum.

In quantum magnets a nonmagnetic spin singlet ground state, an intriguing hallmark of their quantum nature, and a sizeable reduction of the range of magnetic correlations, are two inseparable phenomena mil1 . Thus, unlike classical spin systems, characterized by some kind of low-temperature magnetic long range order, quantum magnetic systems may reveal just a short range ordered -a spin liquid- ground state mil1 , separated by a spin gap from the excitation spectrum. However, the presence of a gap in properties of real physical quantum system, does not necessarily grant a short-range ordered nonmagnetic singlet ground state: from various reasons a long-range ordered ground states are even more frequent in known quantum magnets lem1 .

Addressing the general problem of ground-state order we report in this work our studies on recently discovered joh  copper telluride Cu2Te2O5X2 systems (where X=Cl or Br), attracting a lot of attention lem2 ; gro ; bre . These systems belong to a category of Cu2+, S=1/2, quantum magnets featuring antiferromagnetic (AF) Heisenberg interaction and a rich variety of quantum spin phenomena lem1 . Both Cu2Te2O5Br2 and Cu2Te2O5Cl2 integrates a common magnetic building block, tetrahedral clusters of S=1/2 spins. The Cu2Te2O5X2 systems thus combine intrinsic magnetic low-dimensionality (related to the quasi-zero-dimensional contribution of weakly interacting clusters) and built-in frustration (related to tetrahedral topology). There is a common opinion that the full spectrum of properties may be reconstructed by including additional -inter-tetrahedral- magnetic interactions into the isolated-clusters model Hamiltonian gro ; bre . Even unperturbed, the model of isolated clusters comprises intriguing excitation spectrum joh ; lem2 : Its ground state is always a singlet (involving a quadrumer of all four spins or a product of the two individual dimers) while the first excited state can be either singlet or triplet, depending on the relative sizes of the two involved exchange interactions $`J_1,J_2`$. Experimentally supported joh  equality of these interactions, $`J_1=J_2=J`$, leads to a double degenerated singlet ground state, separated from the lowest excitation by a gap $`\mathrm{\Delta }=J`$.

Although Cu2Te2O5Cl2 and Cu2Te2O5Br2 samples are isostructural their low-temperature properties are significantly different lem2 . The most pronounced reported difference lem2  is that the Cl-system develops a 3D magnetic order below about 18 K while the Br-system builds up, below 11 K, a phase revealing specific, Raman active low-lying longitudinal magnetic modes lem2 . However, the specific nature and details of both of the mentioned transitions/transformations have not been clarified enough by previous studies joh ; lem2 ; gro .

Targeting the problem of intrinsic ground state and its order, in this work we report ac susceptibility and thermal conductivity studies of high-quality Cu2Te2O5X2 single crystals. AC susceptibility was measured using a commercial CryoBIND set-up. The apparatus reaches its high resolution (better than $`210^9`$ emu) employing measuring fields of the order of 1 Oe only. Low measuring fields are advantageous in studies of spontaneous magnetic ordering. The field level of a few Oersteds is three to four orders of magnitudes smaller than the typical field values used in previous DC-SQUID studies on powder joh ; lem2  and single-crystalline gro  forms of Cu2Te2O5X2 samples. Under conditions of our measurements we are thus pretty confident that the low-temperature behavior we report on in this work originates from the evolution of intrinsic ground state of Cu2Te2O5X2.

The single crystals we used were grown by the usual halogen vapor transport technique, using TeCl4, Cl2 or TeBr4 as transport agents. Semi-transparent dark- (Cu2Te2O5Br2) or light-green (Cu2Te2O5Cl2) samples grow as needle-like single crystals with the apparent chain morphology. The stoichiometry of the obtained single crystals were quantitatively probed by electron-probe micro analysis. This analysis identified a good stoichiometry in all constituents (including Cl and Br), allowing only for a probability of small (1-2%) systematic under-stoichiometry of copper.

The results of our ac susceptibility studies on Br- and Cl-single crystals are shown in Fig.1 and Fig.2, respectively. The positions of the susceptibility maxima coincide with the values reported previously joh ; lem2 . Illustrating the quality of the single crystals used in our measurements, we point out that no sizeable Curie-like upturn (related to impurities and/or unpaired spins) has been observed down to 1.5 K. Our results show that below the respective maxima the susceptibility behavior of Br- and Cl-samples are very different. Measurements on Cu2Te2O5Br2 samples (Fig.1) reveals exponentially decreasing featureless susceptibility.

At low temperatures susceptibility saturates at different levels depending, in most of the measured samples, on sample-to-applied field orientation. While in ‘parallel’ orientation (c-axis collinear with magnetic field direction) the saturation level was found close to the value of orbital susceptibility (sum of the Van Vleck paramagnetism and core electron diamagnetism) in ‘orthogonal’ geometry saturation exhibits pronounced sample dependence. Apart from evolution of susceptibility anisotropy, in our low-field measurements on Cu2Te2O5Br2 no explicit sign of magnetic ordering, in the form of a kink or any other distinct susceptibility feature, could be detected in the whole temperature range below the susceptibility maximum.

In contrast to Br-sample, in Cu2Te2O5Cl2 there is a sharp, almost isotropic, kink at Tc=18.5 K followed by an exponential susceptibility decay down to the relatively high level of low temperature susceptibility saturation, Fig.2. However, we note that fine details of our results, like the mentioned level of low-temperature saturation, are somewhat sample- and thermal- (and/or magnetic) history-dependent. The latter dependence could probably be related to extrinsic magnetic contributions fus3 .

Verifying compatibility of our results with those published earlier we found out that the suggested susceptibility form for isolated tetrahedra (Figs.1,2, thin line) of Ref.3 describes our data reasonably well. In fact, there is a perfect fit to the results for Cl-samples (Fig.2), using the same choice of interaction parameters as those identified earlier joh , i.e., $`J_1=J_2`$=38.5 K. Quantitative accordance with the results for Br-sample is not that good. Naturally, one can interpret the quantitative deviation from the model prediction as an evidence of the inter-terahedral corrections to the unperturbed model Hamiltonian.

Thermal conductivity was measured along the long sample axis (c-axis). Magnetic susceptibility and thermal conductivity were measured on the samples from the same batch. The results for Cu2Te2O5Br2 and Cu2Te2O5Cl2 samples are shown in Fig.3, covering the temperature range 8 K-150 K. (8 K represents the lower margin of the temperature range of our set-up). Thermal conductivity reveals even more striking differences between the two compounds. By lowering temperature thermal conductivity of Cu2Te2O5Br2 just monotonously increases forming a characteristic low-temperature maximum, typical for phonon thermal transport in crystalline solids. In contrast, thermal conductivity of Cu2Te2O5Cl2, showing up a similar value and temperature dependence above 150 K as the Br-sample, first anomalously levels-off and saturates for temperatures below 40 K and then, below 15 K, very sharply increases and approaches the respective thermal conductivity value of the Br-sample.

We first discuss our results for Cu2Te2O5Br2. Vanishing susceptibility shown in Fig.1 for parallel geometry usually demonstrates a spin singlet ground state stabilizing in a compound: according to best of our knowledge it would be the first known spin singlet among the tetrahedral S=1/2 systems. In this case the singlet state would rely on tetrahedral quadrumers (or dimer products, depending on $`J_1`$ vs. $`J_2`$ relationship). Limiting the temperature interval arbitrarily to the temperature range (4.2 K-16 K) a fit to the generic gap form $`e^{\mathrm{\Delta }/T}`$ identifies the spin gap value of $`\mathrm{\Delta }=38K`$. However, in orthogonal geometry susceptibility saturates at elevated but sample-dependent levels approaching the vanishing level characterizing parallel-geometry in cases of one or two measured samples only. Elevated susceptibility in any geometry is of course inconsistent with spin-singlet ground state. The susceptibility anisotropy shown in Fig.1 is, on the other hand, fully compatible with magnetic ordering scheme proposed by Jensen et al. gro  thus the result for this particular sample would favor magnetically ordered ground state. Still, due to mentioned sample dependence the question of ground state of Br-compound is not entirely resolved as yet. In our opinion a small amount of nonmagnetic impurities, possibly present in our samples fus3 , might play a crucial role in stabilization of a particular (magnetic or non-magnetic) ground state at low temperatures.

Focusing Cu2Te2O5Cl2 we discuss now its intriguing susceptibility and thermal conductivity behavior below 18 K. The susceptibility kink was observed previously lem2  and our low field ac susceptibility measurements on single crystals confirm that there is indeed a spontaneous 3D transition underlying the kink feature. In vast majority of quantum magnets 3d transition stabilizes the antiferromagnetically ordered ground state: only in CuGeO3 spin-Peierls mechanism has , that involves also a symmetry breaking, stabilizes a dimerized, non-magnetic singlet state. The respective magnetic excitation spectrum can be either gapless or gapped, in cases of magnetically ordered or spin singlet-ground states, respectively. (Of course, a gap can be introduced into the magnetic spectrum of magnetically ordered systems by presence other effects, like magnetic anysotropy, into the effective Hamiltinian). However, as shown by numerous studies has  on doped CuGeO3 these two ground states are not entirely exclusive and locally coexisting AF ordered and dimerized phases cannot be excluded as well. Positioning the nature of the transition in the Cl-compund inside these possibilities fus2  is not an easy task. Discussing first the possibility of a long range AF order one immediately notes (Fig.2) that our susceptibility results cast some doubts at least about the classical uniaxial Néel transition scenario: there is almost isotropic susceptibility drop below Tc=18.5 K. (Generally, in an AF transition there is a sizeable susceptibility decrease along one (easy) magnetic axis while in the two orthogonal orientations susceptibility hardly changes). Indeed, an independent susceptibility anisotropy study by torque magnetometry milj  identified the presence of magnetic ordering below 18.5 K; the order is however substantially more complex than the standard uniaxial Néel one. Also, a spin flop phenomenon, a decisive feature of AF-ordered substances, could not be identified in these studies. Noteworthy, Cl-compound was found magnetically inhomogeneous fus3  thus making it difficult at present to separate intrinsic from extrinsic components in low temperature magnetism.

As far as the possibility of spin-Peierls transition is concerned one first notes that the observed isotropy of ac susceptibility would be consistent with this type of transition: isotropic susceptiility has been observed has  in spin-Peierls transition of CuGeO3 and spin-Peierls-like transition iso  of NaV2O5. From Fig.2 one however realizes that the value of temperature independent orbital susceptibility is obviously much smaller than the low temperature susceptibility saturation in either directions, inconsistent with nonmagnetic spin-singlet ground state.

On the other hand the thermal conductivity anomaly (Fig.3) would be difficult to interpret without the participation of a gap in magnetic excitation spectrum of Cl-compound. Namely, there are generally very little changes of thermal conductivity at (or in vicinity of) Néel transition point of AF substances. There are however several examples of pronounced anomalies either due scattering on critical fluctuations (e.g., in CoF2) or magnon-phonon interaction (e.g., in FeCl2). Still, to the best of our knowledge there are no examples of AF transition underlying the switching behavior of thermal conductivity like the one we report on for Cu2Te2O5Cl2.

Instead, the assumption of a gap enables more natural interpretation of our thermal conductivity results (Fig.3). Br-sample reveals a typical phononic thermal transport down to low temperatures. Pronounced sample dependence, indicating the presence of 3D transition below 11 K in some samples, has been also observed. No evidence for a combined (phonon+magnon) thermal transport or pronounced phonon scattering on magnons can be identified in our result fus1 . One concludes therefore that there is intrinsically small magneto-elastic coupling, as well as spin-phonon scattering, characterizing the Br-compound. Surprisingly, the opposite is true for Cu2Te2O5Cl2: Fig.3 shows that the spin-lattice coupling is unexpectedly large in this compound. (Unexpectedly, because of isomorphic structure of the two compounds). In interpreting the result for Cu2Te2O5Cl2 one could naively assume that the abrupt and sizeable (factor of 4) thermal conductivity enhancement below 15 K reflects opening of an additional -magnetic- channel for thermal transport. However, a simple correlation with the corresponding result for Cu2Te2O5Br2, which represents a natural ‘unperturbed’ reference system, tells that the latter interpretation is very unlikely: there is obviously a mechanism that drastically suppress phonon conduction in intermediate temperature range but being very efficiently swept away below susceptibility kink -3D ordering- temperature Tc. We find a pronounced spin-phonon scattering responsible for the latter mechanism. The scattering is effective as long as there are magnetic excitations. Thus the assumption of a gap in the excitation spectrum of Cl-compound provide a simple interpretation for the explosive growth of thermal conductivity below the mid-gap temperatures. Very similar interpretation and almost identical experimental observation has been reported for spin-Peierls-like ordering vas2  in NaV2O5, as well for thermal transport hof ; vas1  in ground-state-singlet system SrCu2(BO3)2. Compared to NaV2O5 there are however significant differences: charge ordering (of V5+ and V4+) plays the main role in low temperature dynamics of the latter system. In Cu2Te2O5Cl2 we find no grounds for charge ordering of this sort. We suggest therefore that a strong spin-lattice coupling represents an important ingredient in the 3D transition of this compound. Microscopic background and details of the transition are unknown as yet.

In summary, pronounced sample dependence of Cu2Te2O5Br2 samples precludes to resolve clearly between the possibilities of magnetically ordered and spin-singlet ground states. An intriguing 3D transition, involving equally the spins and their couplings to lattice, stabilizes a complex low temperature magnetic state of Cu2Te2O5Cl2. As there are evidences for both, long range AF magnetic order and the presence of a gap, our results suggest coexisting magnetically ordered and disordered spin-singlet domains characterizing Cu2Te2O5Cl2 at low temperatures.

M.P. is grateful to M.Miljak, F.Mila and P.Lemmens for discussions. Support of the SCOPES program of the Swiss NSF is gratefully acknowledged. The sample preparation in Lausanne was supported by the NCCR research pool MaNEP of the Swiss NSF.


text:
# 1 Introduction

## 1 Introduction

Ever since the Kaluza-Klein papers the idea of extra dimensions has reappeared in particle physics. One idea is to have compact extra dimensions to bring down the Planck scale to say the TeV range , thereby drastically changing the unification picture . In the context of field theory the 5 or higher dimensional bulk contains at least the gauge fields. It is notoriously difficult to construct models in which the gauge fields are confined to our 4d world. For quarks such mechanisms are known since long.

In this talk I review a simple consequence based on two papers : the appearance of a network of domain walls in our universe. The anisotropies of the CMB clearly rule out such networks.

In section (2) the occurrence of the global symmetry is explained and why it appears in spontaneously broken form at low temperature. In section (5) the restoration of the symmetry at high temperature leads to the phase diagram of the theory with plausibility arguments. Lattice simulations do confirm the phase diagram. Quite interesting is the cut-off in the extra dimension. If we try to make the lattice mesh smaller, the low temperature phase- the one we are supposed to live in- collapses altogether.

But the phase diagram shows that domain walls will appear and in the last section I look at the consequences for cosmology.

## 2 A global Z(N) symmetry

Let us limit ourselves to the essentials: we assume an SU(N) gauge theory in 5d. If there are other fields we will assume them to be confined to the 4d world.

The extra coordinate is $`y`$, and the 4d coordinates are $`x`$. The length of the periodic fifth dimension is $`R`$: $`0<y<R`$. The scale $`M=R^1`$ is supposed to be much smaller than the scale $`\mathrm{\Lambda }`$ of the 4d $`SU(N)`$ theory.

Long ago ’t Hooft  noted that gauge transformations need not be periodic in $`y`$. Though locally they are genuine gauge transformations, globally they pick up a phase in the center of the group $`SU(N)`$. This phase can only be an N’th root of unity, which constitutes a discrete group $`Z(N)`$.

In the Hilbert space of physical states such a gauge transformation has a unique effect, only depending on the discontinuity $`\mathrm{exp}ik\frac{2\pi }{N}`$. This is easy to understand, by comparing two such transformations $`\mathrm{\Omega }_k`$ and $`\mathrm{\Omega }_k^{}`$. They only differ by a regular gauge transform, so have the same effect on a physical state.

So the transformations form a group isomorphic to $`Z(N)`$ in the physical Hilbert space.

Gauge particles are in the adjoint representation of the gauge group, so do not feel the centergroup and stay periodic. Quark fields, being in the fundamental representation, do not stay periodic and break the symmetry. The physical Hilbert space with quarks is not invariant.

From now on we suppose only particles in Z(N) neutral representations, so that the symmetry is exact. It is a symmetry stemming from the gauge group and the geometry. As the endeavour is strong gravity at the TeV scale, we need a global symmetry that is robust against strong gravity effects . And such is the symmetry at hand.

An important ingredient is an order parameter, that transforms non-trivially under our group. Obviously a local gauge invariant quantity will be invariant. One needs a non-local quantity like a string $`P(A_y)`$ winding around the $`y`$-direction. Such a string is called the spatial Wilson line or Polyakov loop. The Polyakov loop is mathematically defined as an ordered product of gauge phases $`\mathrm{exp}iA_y`$ along the y axis. It transforms under $`\mathrm{\Omega }_k`$ as

$$P(A_y)\mathrm{exp}ik\frac{2\pi }{N}P(A_y).$$
(2.1)
The action of $`\mathrm{\Omega }_k`$ on the loop is global. No matter where we put the discontinuity, the loop transforms with a multiplicative factor, which is the centergroup Z(N) 222 A discontinuity not in the center would have had a local effect on the loop.. This also summarizes the effect of our Z(N) transformations on physical states: only physical states containing loops will feel the action of $`\mathrm{\Omega }_k`$.

## 3 How is Z(N) realized?

In our 5d gauge theory we have a dimensionful coupling constant $`g_5`$. The combination $`g_5^2M`$ is a natural dimensionless combination. It appears when we consider the mass scale M to be much smaller than the $`\mathrm{\Lambda }`$ scale of $`SU(N)`$. Then we can consider the Kaluza-Klein modes as very heavy and integrate them out:

$$A_\mu (x,y)=\underset{n}{}A_\mu (x;n)\mathrm{exp}in2\pi yM.$$
(3.1)
Let’s consider the 5d gauge action and the gradient of our potential in the $`y`$ direction. If $`A_y`$ is constant in $`y`$ such a term is:

$$\frac{1}{g_5^2}S(A)=\frac{1}{g_5^2M}d^4x(_zA_y)^2+\mathrm{}$$
(3.2)
The factor $`M`$ appears because we integrate out the $`y`$ coordinate. The dimensionless combination appears as a 4d coupling $`g_4^2=g_5^2M`$.

If $`g_4`$ is a small number we can integrate out the KK modes and the dots are then the effective potential in $`A_y`$. The latter acquires a VEV, and so does the Polyakov loop $`P(A_y)`$.

So the spontaneously broken phase is realized.

## 4 Domainwall tension

Despite the somewhat arcane nature of the symmetry, its effects in our 4d world are quite concrete! Between domains where the Polyakov loop in the compact dimension takes different centergroup values a domain wall builds up. The profile of such a wall is given by the Polyakov loop, and we have to compute the effective potential already mentioned in the previous section. To do so we set the potential $`A_y`$ equal to its VEV $`C`$ and small fluctuations $`g_4Q_y`$:

$$A_y=C+g_4Q_y$$

.

The other potentials are considered to be small fluctuations, without background.

By substituting this shift in $`A_y`$ in the action you see that a classical potential is absent.

The potential $`V(C)`$ is entirely a quantum effect, that one gets by integrating out the fluctuations. To one loop order it is just the determinant of the fluctuation matrix in the background of the VEV $`C`$. This potential reflects the Z(N) symmetry and has minima in the values of the Polyakov loop $`P(C)=\mathrm{exp}ik\frac{2\pi }{N}`$.

The walls form in between regions of these centergroup values, and their tension is computed by minimizing the effective action, keeping the values of the loop at beginning and end fixed in the respective domains. If the domains differ by one unit in Z(N) one finds for the tension:

$$\sigma _1_0^{2\pi T/N}𝑑C\sqrt{V(C)}=\frac{(N1)}{\sqrt{g_4^2N}}M^3.$$
(4.1)
This result  is to be compared with the tension for k units:

$$\sigma _k=\frac{k(Nk)}{N1}\sigma _1$$
(4.2)
so the walls attract . For $`k=O(1)`$ they have necessarily $`1/N`$ corrections in the large $`N`$ limit. Thus they constitute a counterexample to the rule that $`Z(N)`$ neutral systems produce only $`1/N^2`$ corrections. This rule is based on Feynman diagram analysis. Our calculation involves Feynman diagrams in the background of the soliton forming the wall, invalidating the double line analysis.

The width of the wall is given by $`\frac{1}{\sqrt{g_4^2N}M}`$. The coupling appears because of the absence of a classical potential. In the minimization procedure we have to balance the kinetic term of order $`\frac{1}{g_4^2}`$ with the quantum potential of order $`O(1)`$.

## 5 Restoration of the Z(N) symmetry

In fig.1 is shown, what happens when one increases the temperature $`T`$. We start on the broken line at $`T=0`$, in the 4d theory with a small fifth dimension. We have a 4d SU(N) gauge theory, on length scales larger than $`R`$, with an adjoint field $`A_y`$, and gauge coupling $`g_4`$ and very energetic domain walls.

What happens when $`T`$ goes up? First, at $`T=T_d\mathrm{\Lambda }_{QCD}`$ 4d SU(N) deconfines. This means in the Euclidean version of the theory, that thermal Polyakov loop will acquire a VEV. A second, thermal, Z(N) symmetry is broken too. In this deconfined phase there are still domain walls, because $`P(A_y)`$ has still a VEV. The effective theory in this phase has a 3d SU(N) theory and two Higgs fields $`A_0`$ and $`A_y`$.

Now the effective gauge coupling is dimensionful: $`g_3^2=g_4^2T`$. This is also the scale of the non-perturbative effects in this phase. Increasing $`T`$ beyond the scale M will necessitate corrections to the effective 3d theory, the lowest corrections being due to the mass scale M. So at some temperature $`T_c`$ we have $`g_3^2(T_c)=g_4^2T_c=M`$. At this critical temperature:

$$T_cM/g_4^2,$$

we arrive in the hot 5d SU(N) phase with dimensionless coupling $`g_5^2T_c`$.

The numerical value of this dimensionless coupling at $`T_c`$ is $`g_5^2M/g_4^2=O(1)`$, so also in the hot 5d phase we have strong coupling. But above $`T_c`$ the VEV of the spatial Polyakov loop is zero, and the walls have disappeared.

An alternative way of arguing is to consider drops of Z(N) domains. The lower the surface tension, the easier one can form drops. The energy of a drop , compared to the energy without the drop, is proportional to its area $`A`$ . On the other hand, the entropy of a drop is proportional to its area as well. The probability for a drop to occur is then $`\mathrm{exp}(ϵ(T)\sigma (T))A`$. For $`T=0`$ the entropy is low and so is the probability. But at high $`T`$ the entropy behaves like $`ϵ(T)T/M`$, whereas $`\sigma (T)\frac{1}{g_4}(T/M)^{1/2}`$ . And again, parametrically at $`T_cM/g_4^2`$ entropy takes over, rendering the probability of a drop large and hence restoring the symmetry.

So our walls become relevant in cosmology: they will be created in a network, as the universe cools down through $`T_c`$.

## 6 Lattice simulations and the cut-off in 5d gauge theory

Clearly lattice simulations are needed to pin down these parametric estimates. We have done so for $`N=2`$, and the results are shown in fig.2.

Shown are simulations for a given value of the cut-off in every one of the four figures. In each we have gone to the 4d continuum limit as far as we could. On the vertical axis the value of the coupling constant is plotted in units of the lattice cut-off $`a`$ : $`\beta _G=\frac{4a}{g_5^2}`$.

In the figure on the left the four phases of fig.1 are clearly present. They are separated by lines where the thermal or spatial Polyakov loop does acquire a VEV. The transitions are everywhere smooth.

The right hand figure shows the cut-off in the fifth direction cannot become too small (lattice length $`aR/4`$). Then the phase with 4d physics at $`T=0`$ disappears altogether! The two smooth transition lines bordering this phase coalesce and the transition becomes first order. This is not unexpected  from 5d bulk simulations.

As mentioned, the lattice parameter $`\beta _G`$ is related to the lattice cut-off $`a`$ and the 5d gauge coupling by $`\beta _G=\frac{4a}{g_5^2}`$. So by multiplying the r.h.s. above and below by the scale $`M`$ one gets $`\beta _G=\frac{4aM}{g_4^2}`$.

The lattice parameter $`N_y`$ in the figure is related to the cut-off: $`N_y=\frac{1}{aM}`$. So $`\frac{1}{g_4^2}=\frac{N_y}{4}\beta _G`$ and has therefore an upper limit for $`N_y=4`$. T The point is that the presence of the cut-off does not allow $`g_4^2`$ to take arbitrary small values.

That means that $`T_c=O(1)\frac{M}{g_4^2}`$ has an upper limit $`O(1)M`$.

## 7 Restrictions on cosmology

Clearly our wall network with energy density fluctuations on the order of $`(TeV)^4`$ is not compatible with the CMB fluctuations.

Inflationary dynamics can dilute the network. Another possibility is to have the reheating temperature lower than our restoration transition temperature $`T_c`$, and we know $`T_c`$ is in the TeV region from the previous section.

If one wants to identify the phase of the spatial Polyakov loop (a $`J^{PC}=0^+`$ object in 4d) with the inflaton , the condition of slow roll gives a constraint:

$$g_4RM_{Pl}<<1,$$
(7.1)
Our cut-off $`a`$ cannot be smaller than the Planck length, so, from our lattice data on the cut-off, the size of our extra dimension should be $`RM_{Pl}^11`$, largely obeying the constraint from CMB anisotropies . Now there is no domain wall problem, since $`T_c`$ is above the Planck scale, and therefore no restored phase will occur.

Of course one can relax the constraints on the particle physics by admitting quarks in the bulk, and hence destabilize the walls. Or one can orbifold the extra dimension, implying that $`A_y(y)=A_y(Ry)`$. Hence the constant mode is absent, and the Polyakov loop is constrained to be unity. By changing the topology of the extra dimensions from $`S^1\times S^1\times \mathrm{}`$ one avoids Z(N) symmetry altogether.

## 8 Acknowledgements

I thank my collaborators for helpful comments.


text:
# Lattice-gas Monte Carlo study of adsorption in pores

## I Introduction

One of the most exciting fields in condensed matter physics is the study of gases inside porous media gelb ; chandler . Its importance stems from questions of fundamental physics (e.g., dimensional crossover and the role of disorder) and a number of relevant technologies (e.g. catalysis, gas separation and storage) that utilize porosity. In some systems, the pores are fully interconnected so that a gas atom entering at one point will eventually diffuse throughout the porous domain. In other cases of interest, individual pores are distinct, so that the problem can be thought of as essentially independent pores, with perhaps weak interpore interactions. Many model calculations of this adsorption have been presented. A large fraction of these consider the adsorption domain to consist of independent pores, either for simplicity or because that represents an accurate description of the geometry.

In a recent paper (denoted I), we posited a particularly simple model of a nanoporous environment cnano . That is a lattice-gas model with two kinds of site. One was a one-dimensional (1D) line of sites, which we call “axial” sites. Surrounding each axial site is a set of 7 “cylindrical shell” sites. The number 7 is chosen as an estimate of the ratio of shell to axial densities for atoms of diameter $`3.5\stackrel{̊}{A}`$ in a carbon nanotube of radius 7 $`\stackrel{̊}{A}`$. Each shell site has four shell neighbors and one axial neighbor. In the model, there are four interaction energies. $`V_a`$ is the potential energy of an axial atom due to its interaction with the host material, $`V_s`$ is that of a shell atom, $`ϵ`$ is the interaction energy between adjacent occupied sites of the same type, where $`ϵ>0`$; $`ϵ_{sa}`$ is the interaction between axial and shell sites, which could have either sign. Thus, the Hamiltonian is

$$H=N_aV_a+N_sV_s+H_{int}$$
(1)
Here $`N_a(N_s)`$ is the number of occupied axial (shell) sites and the term $`H_{int}`$ involves both nearest neighbor interactions of the same species (axial-axial and shell-shell) and the axial-shell interactions, with their respective couplings.

In I, the adsorption isotherms were evaluated with mean-field theory (MFT). That is, the number of adsorbed particles (henceforth called atoms) was computed for specified reduced temperature $`T^{}=k_BT/ϵ`$ as a function of the reduced chemical potential $`\mu ^{}=\mu /ϵ`$. The resulting behavior found in I includes a set of transitions associated with filling the respective sites. If $`V_a<<V_s`$, the axial sites are occupied first (as $`\mu `$ increases), while the reverse is the case if $`V_a>>V_s`$. If, instead, the energies are similar, there arises a “cooperative transition”, in which both sites are filled simultaneously at low T and sufficiently high $`\mu `$. These transitions, however, are artifacts because true thermodynamic transitions cannot exist in 1D. Nevertheless, the behavior in the exact solution is here found to be very similar to that of MFT, in that the coverage rises very rapidly near a threshold value of $`\mu `$. We note, however, that if there exists a transverse coupling between sites in neighboring pores such a genuine transition does occur (at a relatively high T - usually much higher than might be expected from the strength of the the interpore interaction) cnano ; book1 ; fisher ; swift ; gubbins ; cole1 .

In this paper, we consider the same lattice gas model as that treated in I. The difference is that we here evaluate the system’s properties with the Monte Carlo (MC) simulation technique. MC simulations of the lattice gas models have been employed in studying a variety of adsorption and diffusion problems gelb ; chandler ; cole1 ; jose1 ; jose2 . Our method is discussed in Section II along with a test of its sensitivity to the assumption of periodic boundary conditions. Section III presents our results and Section IV summarizes and comments upon them.

## II Monte Carlo Method

In the thermodynamic limit, a nanotube is a 1D system from the perspective of phase transition theory (only one length approaches infinity). Thus, it is expected that gases adsorbed in isolated nanotubes should behave thermodynamically like 1D systems. In Monte Carlo simulations, one represents the system with a unit cell of sites that is repeated periodically. In order to test the accuracy of the simulations for various periodic cell sizes, we first perform Grand Canonical Monte Carlo (GCMC) calculations for a purely 1D line of sites. Fig.1(a) shows a comparison between isotherms obtained with GCMC (for different cell sizes) from MFT, and the exact solution for an infinite Ising lattice gas pathria . Note first that a spurious singularity (an infinite slope) appears in the MFT curve, while no singularity is present in the exact and MC results. GCMC yields results very close to the exact results for cells consisting of 3 sites, replicated with periodic boundary conditions. We conclude that one does not need large cell sizes to simulate isotherms for such a 1D system. A similar conclusion was found by Swift et al when modeling adsorption in a porous medium swift . As seen in Fig.1(b), specific heat results obtained from Canonical Monte Carlo simulations are similar to the exact ones (at half occupancy) for cells of about 50 sites (25 particles). The variation with number of sites in the cell is consistent with the thermodynamic relation:

$$_0^{\mathrm{}}C_N(T)/N𝑑T=(E(\mathrm{})E(0))/N$$
(2)
At half occupancy, the energy per particle at $`T=\mathrm{}`$ is the same for any cell size; but at $`T=0`$, it depends on the number of particles present in one cell ($`N`$) because the ground state of the periodic system at half occupancy consists of periodic islands of occupied sites: $`E(0)=ϵ(N1)`$. Thus the heat capacity increases with N as seen in Fig.1.

To make contact with our previous MF calculations for the system involving axial and shell sites, we take the unit cell of the system to consist of one axial and seven shell sites. The cell replicated periodically in simulations is ten lattice constants long, meaning eighty sites in total. We perform simulations in the grand canonical ensemble to find the evolution of $`N`$ with $`\mu `$, and simulations in the canonical ensemble to find the specific heat $`C_N(T)`$ when the total (axial + shell) number of particles is fixed. The specific heat is obtained from energy fluctuations according to the formula:

$$C_N/(Nk_B)=(<E^2><E>^2)/(k_BT)^2$$
(3)
Note that, in the canonical ensemble, even though $`N`$ is fixed, the axial and shell densities vary with T as particles migrate from one shell to the other. This transfer process makes an interesting contribution to the specific heat, as described in the next section.

## III Results

Figures 2a, 2b and 2c compare results from MF and exact calculations of adsorption isotherms in three cases which differ in either the relation between $`V_a`$ and $`V_s`$ or the sign of the axial-shell interaction, $`ϵ_{as}`$. The case illustrated in $`Fig.2a`$ is one for which the shell phase is energetically favored relative to the axial phase ($`V_s<V_a`$) and the axial-shell interaction is attractive ($`ϵ_{as}<0`$). At $`T^{}=0.5`$, the shell fills in a nearly discontinuous way in the exact calculation; this might be called a “quasitransition” because of that behavior. The MFT, in contrast, exhibits behavior characteristic of a first-order transition (discontinuity) at $`T^{}=0.5`$. In fact, the exact solution is numerically quite close to that of the MFT, so that a transition might be (incorrectly) inferred from experimental data that looks like this. At the higher value, $`T^{}=1`$, the MFT shows critical behavior (a divergent slope at half-occupancy of the shell sites) while the exact result shows a smoother shell-filling behavior. In Fig. 2a, the exact results show the axial phase formation to be gradual at $`T^{}=0.5`$, while the MFT behavior is that of a critical transition, since $`T^{}=zJ/2=2ϵ/4=0.5`$ is the critical temperature of the axial phase transition (where $`z`$ is the effective coordination number, 2 for this transition). Under these circumstances, the shell phase provides a spectator field, which affects the critical value of $`\mu `$ but not the critical temperature in the MFT.

Fig. 2b displays rather different behavior of the isotherms, a consequence of the fact that $`V_a`$ and $`V_s`$ are very similar ($`V_a`$ = 20 and $`V_s`$ = 18). As a result, as discussed in I, there occurs a cooperative transition, in which both axial and shell sites fill together at the quasitransition. Moreover, because of the higher coordination number (including axial-shell attractions) in this case, the MFT critical temperature is pushed to a higher value than in the case (discussed above) of very different values of $`V_a`$ and $`V_s`$. This feature of the MFT is shared with the quasitransition of the exact solution. Evidence for this statement is seen in the similar steepness of the isotherm at $`T^{}=1.2`$ in Fig. 2b and that at $`T^{}=1.0`$ in Fig. 2a; both have $`1090\%`$ widths $`\mathrm{\Delta }\mu ^{}1`$.

Fig. 2c presents results that may seem counterintuitive at first sight. This behavior is a consequence of a repulsive axial-shell interaction, with $`V_a<V_s`$. In this case, the axial phase forms at a low value of $`\mu ^{}`$, followed at higher $`\mu ^{}`$ by the appearance of the shell phase. The arrival of the shell phase, however, drives out the axial phase because of their mutual repulsion, so that the net increase in N is the difference between shell and axial occupancies (6=7-1). Eventually, at even higher $`\mu `$, the axial phase finally returns to the pore. This behavior is precisely what is predicted in I with the MFT, as is seen in figure 2c. This represents a situation where the two phases don’t “fit” particularly comfortably in the pore, but sufficient incentive, provided by $`\mu `$, can induce their coexistence. A sociological analogy to this behavior is a “marriage of convenience”.

Figure 3 displays the specific heat $`C_N(T)`$ under the circumstances corresponding to Fig. 2a, i.e. $`V_s<V_a`$ and an attractive axial-shell interaction. One observes two bumps in the data, near $`T^{}=0.3`$ and $`T^{}=2.9`$, respectively. At low $`T^{}`$, all of the particles occupy shell sites (not filling them completely). The $`T^{}=0.3`$ peak is associated with the loss of ordering among these particles; it would be a discontinuity in MFT (due to reaching the coexistence curve for the transition found in that model). The origin of the high $`T^{}`$ (broad peak) behavior can be appreciated from a comparison in Fig. 3 between $`C_N(T)`$ and $`(E_sE_a)dN_a/dT`$. Here, the energy difference ($`E_sE_a`$) equals the site energy difference $`V_sV_a`$, plus a small correction due to the mutual interactions in the shell and axial phases. Quantitatively, the peak region is described by the expected relation based on this interpretation:

$$C_N^{trans}(T^{})/(Nk_B)=(E_s^{}E_a^{})(dN_a/dT^{})$$
(4)
The broad peaks in both curves have maxima near $`T^{}=3`$. This similarity indicates that the peak is a kind of desorption peak, familiar in film adsorption data. The difference here is that “desorption” means a transfer of particles from the the lower energy shell to the axial phase as T increases. This happens, as expected, when $`k_B`$T is of order the site’s energy difference, $`V_sV_a`$. The axial-shell transfer heat capacity peak is analogous also to the peak found in a recent study of adsorption on the outside of a bundle, attributed to the transfer of molecules from the groove to the quasi- 2D surface of the tubes mercedes .

Figs. 4a and 4b compare the behavior for two examples that differ in the size of the axial-shell energy difference, $`V_sV_a`$. One set of curves corresponds to the case of a large difference, just discussed, featuring the high $`T^{}`$ peak. The other set describes the cooperative quasitransition case, where the difference is small. The latter has its ordering peak at a higher T than the former, as discussed earlier; in addition, there is no particle transfer peak, as expected.

Fig. 5 compares two situations differing in the sign of the axial-shell interaction. As expected, the transfer peak occurs at a lower $`T^{}`$ when this interaction is attractive than when it is repulsive; the reason is that the axial particles have a lower energy in the attractive case, so that the required excitation energy is smaller than in the repulsive case.

Finally, in fig. 6 we explore the effects of varying shell occupancy fraction, at fixed interaction strength. A big difference between the curves appears in the low $`T^{}`$ peak. For shell filling fraction 2/3, the peak occurs near $`T^{}=0.4`$, lower than the other fillings’ peak value, $`T^{}=0.6`$. This difference can be understood from the MFT predictions. In that case, the in-shell transfer term is due to evaporation from the condensed to the dilute phase. This process stops when the condensed phase is evaporated completely, i.e. when the system reaches the coexistence curve of the in-shell transition. The temperature at which that occurs is lower at 2/3 filling than near 1/2; the other curves shown are at 1/2 and 5/12, respectively. The other notable feature in Fig. 6 is that the transfer peak occurs at lower $`T^{}`$ in the 2/3 filling case. This is probably due to the fact that the axial phase particles have a lower energy in this case because of the attractive axial-shell interaction energy, which is larger in magnitude at high occupancy than at low occupancy.

## IV Summary and conclusions

In this paper, we have presented results from MC simulations of a number of cases involving different energies and interactions. A common feature is that properties computed “exactly” bear a close resemblance to those obtained from the MFT predictions. This finding might be surprising in view of the fact that the system is essentially one-dimensional, meaning that the transitions in MFT are spurious. Nevertheless, as found previously in other systems swift , the MFT yields very reasonable predictions away from the transition points. This finding suggests the broad utility of the MFT, a convenient situation because of its simplicity. From the experimental point of view, the difference between the two approaches may not even be visible. One should not, therefore, be surprised to see MFT-like behavior in such experimental results.

In closing, we note an obvious limitation of the lattice gas model- its inflexibility. Particles can occupy only a set of predetermined sites prescribed by the model. This means that a user of the model should think carefully about the choices of site and interaction energies. As indicated in I, a wide variety of behaviors can be found that depend on this set of parameters. Presumably, this reflects the variety seen in the many porous systems we are trying to describe.

This research is supported by NSF. We are grateful to Silvina Gatica for helpful comments.

## V Figure captions

1. Fractional site occupancy at $`T^{}=0.5`$ for a purely 1D array of sites: (a) Occupancy as a function of reduced chemical potential. The exact analytic solution (full curve) is compared to GCMC simulations with various simulation cell sizes (1 and 3 sites), and to the MFT results (dotted curve). (b) Specific heat as a function of reduced temperature. Results of canonical MC simulations with various numbers of sites (at half occupancy) are compared to the exact solution for an infinite system at half occupancy.

2. Mean Field isotherms are compared to GCMC isotherms for three cases: a) shell and axial energies differ appreciably ($`V_s=20,V_a=12.5`$) and axial-shell interaction is attractive ($`ϵ_{sa}<0`$) b) shell and axial energies are similar ($`V_s=20,V_a=18`$) and axial-shell interaction is attractive ($`ϵ_{sa}<0`$); and c) shell and axial energies differ by an intermediate amount ($`V_s=20,V_a=24`$) and axial-shell interaction is repulsive ($`ϵ_{sa}>0`$)

3. Specific heat (full curve, left scale) and the transfer heat capacity (dashed curve, right scale) from shell to axial sites as a function of reduced temperature $`T^{}`$, obtained with the parameter set (a) of Fig. 2

4. “Cooperative” (full curve, $`V_s=20,V_a=19`$) vs. “normal” (dashed curve, $`V_s=20,V_a=10`$) behavior in a) specific heat calculations, and b) axial and shell densities

5. Specific heat comparison between attractive ($`ϵ_{sa}<0`$) and repulsive ($`ϵ_{sa}>0`$) axial-shell interaction. The parameters used are: $`V_s=20,V_a=10,N_p/N_s=1/2`$ (where $`N_p`$ and $`N_s`$ are the number of particles and sites, respectively).

6. Specific heat results for various number of particles: $`N_p/N_s=1/2`$ (full curve), $`N_p/N_s=5/12`$ (dotted curve), and $`N_p/N_s=2/3`$ (dashed curve). The parameters used are: $`V_s=20,V_a=10`$.


text:
# INT–PUB–03–11 Particle Correlations at High Partonic Density

## Abstract

We discuss manifestations of the particle correlations at high partonic density in the heavy-ion collisions at RHIC. In particular, we argue that the elliptic flow variable $`v_2`$ is dominated by particle correlations at high $`p_T`$.

Particle correlations at high partonic density (in Color Glass Condensate) are significantly different from those of the parton model. To illustrate this consider gluon production in Deep Inelastic Scattering on a heavy nucleus $`A1/\alpha _s^6`$ at high energies $`xe^{1/\alpha _s}`$, Fig. 1.

It was proved in  that the collinear factorization breaks down for this process. Instead $`\gamma ^{}A`$ cross section can be written in the $`k_T`$-factorized form . This allows to introduce function $`\varphi (x,q_{})`$ which encodes quantum evolution and multiple gluon rescattering in nucleus. $`\varphi (x,q_{})`$ is simply related to the forward scattering amplitude which satisfies the QCD evolution equation for high partonic densities . Solution to that equation implies that the scale inherent to function $`\varphi (x,q_{})`$ is $`q_{}^2Q_s^2=\mathrm{\Lambda }_{\mathrm{QCD}}^2A^{1/3}e^{4\alpha _sy}`$. At high energies $`Q_s^2\mathrm{\Lambda }_{\mathrm{QCD}}^2`$, therefore one cannot neglect the virtuality of the $`t`$-channel gluons compared to the momentum of the produced hard particle $`k_T1`$ GeV. As the result the transverse momentum conservation does not require anymore that the momentum of the hard jet be compensated by equally large momentum of another jet moving in the opposite direction in the transverse plane (in the center-of-mass frame).

The qualitative picture of the gluon production in heavy-ion collisions is pretty much the same as in DIS. Although the $`k_T`$ factorization has not been proved in this case, there are reasons to believe that it is at least a fairly good approximation. Feynman diagram for the inclusive gluon production in AA collisions is shown in Fig. 2a.

To study the gluon correlations in heavy-ion collisions we define the two-particle multiplicity distribution as

$$P(k_1,y_1;k_2,y_2)=\frac{dN}{d^2k_1dy_1}\frac{dN}{d^2k_2dy_2}+\frac{dN_{\mathrm{corr}}}{d^2k_1dy_1d^2k_2dy_2},$$
(1)
where the first term in the right-hand-side is just the square of the diagram Fig. 2a which gives the uncorrelated piece, and the second term is the diagram Fig. 2b which gives the correlated piece. The transverse momentum conservation applied to the later diagram gives $`|k_1+k_2|NQ_s`$, where $`N`$ is the number of gluons in the nuclei wave functions, cf. Fig. 1. Since $`N`$ can be large, the collinear factorization can be violated at $`k_{}^2>Q_s^2`$. It was argued in  that the collinear factorization is recovered when $`k_{}^2\genfrac{}{}{0pt}{}{_>}{}\stackrel{~}{Q}^2=Q_s^4/\mathrm{\Lambda }_{\mathrm{QCD}}^2A^{1/3}`$. The preliminary dA data at $`\sqrt{s}=200`$ GeV suggest that $`\stackrel{~}{Q}^2\genfrac{}{}{0pt}{}{_>}{}Q_s^2`$ at this energy. This means that at RHIC particles with momenta $`k_{}^2Q_s^2`$ are correlated mostly back-to-back. It is important to emphasize, that bulk of particles is produced with $`k_{}<Q_s`$ and therefore, saturation plays crucial role in understanding of the total multiplicity at RHIC.

Analysis of particle correlations with respect to the reaction plane azimuthal angle defined as

$$\mathrm{tan}2\mathrm{\Psi }_R=\frac{_{i=1}^{}_{}{}^{}N\mathrm{sin}2\varphi _i}{_{j=1}^{}_{}{}^{}N\mathrm{cos}2\varphi _i},$$
(2)
shows that the angular momentum distribution of the large multiplicity event $`N1`$ is given by

$$\frac{dn}{d\varphi _{p_T}d\mathrm{\Psi }_R}=\frac{1}{(2\pi )^2}[1+2v_2(p_T,B)\mathrm{\Delta }\mathrm{cos}2(\varphi _{p_T}\mathrm{\Psi }_R)],$$
(3)
where $`\mathrm{\Delta }`$ is the reaction plane resolution. The $`\mathrm{cos}2(\varphi _{p_T}\mathrm{\Psi }_R)`$ shape is the result of trivial autocorrelations of each particle with itself. However the coefficient $`v_2`$ carries information about the particle correlations. The elliptic flow variable $`v_2`$ is given by

$$v_2(p_T)=\frac{\mathrm{cos}2(\varphi _1(p_T)\varphi _2)}{\sqrt{\mathrm{cos}2(\varphi _1\varphi _2)}},$$
(4)
where averaging over all events can be done using (1). The diagram Fig 2a entering the distribution function (1) can be calculated in a framework of the McLerran-Venugopalan model , i.e. treating the nuclear color field in the Weiszäcker-Williams approximation . The diagram Fig. 2b requires the $`\alpha _s`$ quantum correction. For simplicity we assume that nuclei have cylindrical shape. We also neglect all finite state interactions. The result of calculation  is shown in Fig. 3.

It is in a reasonable agreement with data.

We conclude that the particle correlations are essential to understand the behavior of the elliptic flow extracted from current flow analysis methods. It seems to account for most of the flow at large $`p_T`$. Elliptic flow appears to be sensitive to the saturation physics of the early stages of the collision.

The author would like to thank Yuri Kovchegov for continuing fruitful collaboration. This work was sponsored in part by the U.S. Department of Energy under Grant No. DE-FG03-00ER41132.


text:
# A possible signature for quark deconfinement in the compact star in 4U 1728-34

## 1 Introduction

An accurate measure of the radius and the mass of an individual “neutron star” will represent an extraordinary physical information to solve the long-standing puzzle on the internal constitution of these fascinating astrophysical bodies and to discriminate between different models for the equation of state (EOS) of dense hadronic matter.

In a very recent paper Shaposhnikov et al. (shapo (2003)) (hereafter STH) have analyzed a set of 26 Type-I X-ray bursts for the low mass X-ray binary 4U 1728-34. The data were collected by the Proportional Counter Array on board of the Rossi X-ray Timing Explorer (RXTE) satellite. For the interpretation of these observational data Shaposhnikov et al. (shapo (2003)) used a model of the X-ray burst spectral formation developed by Titarchuk (titarchuk94 (1994)) and Shaposhnikov & Titarchuk (ST02 (2002)). Within this model, STH were able to extract very stringent constrain on the radius and the mass of the compact star in this bursting source.

In the present letter, we perform a systematic comparison between the MR relation given by STH with the theoretical determination of MR curves for compact stars. We have calculated the MR curves for non-rotating compact stars in general relativity using some of the most recent and realistic models for the equation of state for stellar dense matter. In particular, we consider the possibility that the compact star in 4U 1728-34 could have a core of deconfined quark matter (hybrid neutron star) or the possibility it could be a strange star.

## 2 Results

The radius and mass for 4U 1728-34, extracted by STH for different best-fits of the burst data, are depicted in Figure 1 by the filled circles. Each of the four MR points is relative to a different value of the distance to the source (d = 4.0, 4.25, 4.50, 4.75 kpc, for the fit which produces the smallest values of the mass, up to the one which gives the largest mass). The error bars on each point represent the error contour for 90% confidence level.

An additional restriction on the possible values of the radius and mass of the compact object in 4U 1728-34, has been derived by Li et al. (li99 (1999)), using the transition layer model (Titarchuk & Osherovich to99 (1999)) to fit the observed Quasi Periodic Oscillations (QPOs) in the persistent emission of this source. The stellar radius $`R`$ must be smaller than the inner radius $`R_0`$ for the accretion disk around 4U 1728-34, which is given by $`R_0=9(M/M_{})^{1/3}\mathrm{km}`$ (Titarchuk & Osherovich to99 (1999), Li et al. li99 (1999)). In addition, $`R_0`$ must be larger than the radius $`R_{ms}`$ of the last stable circular orbit around the star, plotted as a dotted curve in Figure 1 (Li et al. li99 (1999)). Therefore, according to Li et al. (li99 (1999)) (see also Bombaci et al. btd00 (2000)), the allowed range of the mass and radius for 4U 1728-34 is the region in the lower corner of the MR plane confined by the dashed curve ($`R=R_0`$) and by the dotted curve.

It is very encouraging to notice that the analysis of two very different astrophysical phenomena (QPOs and X-ray bursts) associated to this source, produces constraints on the radius and mass of the compact star which are consistent each other.

Next we consider the theoretical mass-radius curves calculated solving the stellar structure equations in general relativity for non-rotating stars and using a representative set for some of the most recent and realistic models for the equation of state for dense stellar matter. The three curves labeled BBB1, BPAL32 and GM3, represent the MR relation for “conventional” neutron stars, i.e. for stars whose core is assumed to be composed by an uncharged mixture of neutrons, protons, electrons and muons in equilibrium with respect to the weak interaction. The curve BBB1 refers to the stellar calculations based on the microscopic EOS for $`\beta `$-stable nuclear matter computed by Baldo et al. (bbb (1997)) using the Brueckner-Bethe-Goldstone many-body theory with realistic two-body plus three-body nuclear interaction. The curve BPAL32 shows the MR relation calculated with a phenomenological EOS for nuclear matter (Bombaci bomb95 (1995), Prakash et al. prak97 (1997)) derived by a density-dependent effective NN interaction. The curve GM3 is relative to a neutron star sequence calculated within a relativistic field theoretical approach in the mean field approximation (see e.g. Serot & Walecka wale86 (1986)); here in particular, we used the GM3 parametrization (for the pure nucleonic case) given by Glendenning and Moszkowski (GM (1991)). Other realistic models for the EOS of nuclear matter, as for example the one of Wiringa et al. (wff (1988)) or that of Akmal et al. (apr98 (1998)), produce neutron stars with “large” radii between 10 – 13 km (in the mass range 0.8 $`M_{}`$$`M_{max}`$).

The curve labeled Hyper depicts the MR relation for a neutron star in which hyperons are considered in addition to nucleons as hadronic constituents. Here we used the parameter set GM3 of reference (Glendenning and Moszkowski GM (1991)). The MR curve labeled $`K^{}`$ is relative to neutron stars (Glendenning & Schaffner-Bielich gs99 (1999)) with a Bose-Einstein condensate of negative kaons in their cores.

It is clearly seen in Figure 1 that none of the neutron star MR curves, for all the EOS models described so far, is consistent with the radius and the mass for 4U 1728-34 extracted by STH. Therefore 4U 1728-34 is not well described by an hadronic star model (i.e. a neutron star with a core made of different hadron species).

Next we consider the possibility the compact star in 4U 1728-34 is a strange star, i.e. a compact star consisting completely of a deconfined mixture of up (u), down (d) and strange  (s) quarks (together with an appropriate number of electrons to guarantee electrical neutrality) satisfying the Bodmer–Witten hypothesis (Bodmer bod71 (1971), Witten wit84 (1984)). The two curves labeled B70 and B85 in Figure 1 give the MR relation for strange stars described by an EOS for strange quark matter (Farhi & Jaffe fj84 (1984)) based on the MIT bag model for hadrons. These two MR curves are obtained taking B = 70 MeV/fm3, and B = 85 MeV/fm3. In both cases the mass of the strange quark is $`m_s=150`$ MeV, while up and down quarks are considered massless. The curve SS1 gives the MR relation for strange stars calculated with the EOS by Dey et al. (dey98 (1998)).

Finally, we consider the possibility the compact star in 4U 1728-34 is an hybrid neutron star, i.e. a compact star which possess a quark matter core either as a mixed phase of deconfined quarks and hadrons, or as a pure quark matter phase. In Figure 1, we plot the MR curves obtained for hybrid stars with the GM3 equation of state for the hadronic phase (case with hyperons) (Glendenning and Moszkowski GM (1991)), and with the bag model EOS for the quark phase (Farhi & Jaffe fj84 (1984)) taking B = 80 MeV/fm3, $`m_s=150`$ MeV, $`m_u=m_d=0`$ (curve Hy1), or with B = 100 MeV/fm3, $`m_s=m_u=m_d=0`$ (curve Hy2).

Figure 1 clearly demonstrates that a strange star or an hybrid star model is more compatible with 4U 1728-34 than a neutron star one. Here we have considered a limited yet representative set for some of the most recent models for the equation of state for dense stellar matter. We have checked that other models for hybrid stars and strange stars are in agreement with the MR for 4U 1728-34 extracted by STH. This is particularly true, for example, for some of the hybrid star models discussed by Burgio et al. (bbss02 (2002)) where a density dependence of the bag constant is introduced to describe the quark phase, or in the case of strange stars (Drago & Lavagno dl01 (2001)) calculated within the Color Dielectric Model for strange quark matter.

## 3 Conclusions

Our study clearly reveals that the semi-empirical MR relation for the compact star in 4U 1728-34 obtained by STH is not compatible with models of neutrons stars with cores composed of nuclear matter or hyperonic matter (hadronic stars), while it is consistent with strange stars or neutron stars with a core of deconfined quark matter (hybrid neutron stars).