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# Dynamics of metallic stripes in cuprates

## Abstract

We study the dynamics of metallic vertical stripes in cuprates within the three-band Hubbard model based on a recently developed time-dependent Gutzwiller approximation. As doping increases the optical conductivity shows transfer of spectral weight from the charge transfer band towards i) an incoherent band centered at 1.3eV, ii) a Drude peak, mainly due to motion along the stripe, iii) a low-energy collective mode which softens with doping and merges with ii) at optimum doping in good agreement with experiment. The softening is related to the quasidegeneracy between Cu centered and O centered mean-field stripe solutions close to optimal doping.

The doping-dependent evolution from insulating behavior to a strange metal in the superconducting cuprates emerges dramatically in the normal state optical conductivity. Slightly doped cuprates show a small or no Drude peak and doping-induced transfer of spectral weight from the charge-transfer ($``$2eV) to a mid-IR (MIR) band at $``$0.5eVuch91 ; suz89 . Upon further doping the system progressively metallizes as is evident from the prominent Drude-like peak that develops at zero energy. A remarkable effect of doping is that the MIR band strongly softens and merges with the Drude peak, resulting in a feature that cannot be fitted by a conventional Drude model. A variety of alternative theories alte ; cap02  have been proposed in order to describe this feature. Clearly the identification of this low-energy MIR (LEMIR) band is of paramount importance to understand the physics of these materials. The low-doping behavior has been explained in terms of the random-phase-approximation (RPA) electronic excitations of single-hole Hartree-Fock states in CuO2 layerslor93a , but the moderate doping behavior (the softening of the LEMIR band) could not be explained due to difficulties with the HF ground state.

The softening of the LEMIR band in La2-xSrxCuO4 (LSCO) is accompanied by the appearance of another (much less discussed) band at 1.3eVuch91 ; suz89 ; ter99 . This high energy MIR (HEMIR) band is well pronounced in optical absorption through LSCO thin filmssuz89 , and electron energy loss spectroscopyter99  where it develops as a function of doping. Moreover LEMIR and HEMIR are also detected in photodoped experiments on LSCOgin88 . The HEMIR has not been clearly resolved by reflectivity in YBa2Cu3O6+δ (YBCO), but a strong broad feature at the right energy appears in photodoped transmission experimentslen91 . As far as we know no microscopic explanation of the HEMIR exists so far.

Another important aspect of layered cuprates that has emerged in the last years is the rearrangement of doped holes in antiferromagnetic (AF) domain wallstra95 ; tra96 ; tra97 ; yam98 ; ara99 ; ara00 . These one-dimensional (1D) structures called stripes were predicted by mean-field theorieszaapolmacsch .

Recently we have presented a computation of metallic mean-field stripeslor02  within an unrestricted Gutzwiller approximationgut65  (GA). The behavior of the magnetic incommensurability $`ϵ=1/(2d)`$tra97 ; yam98 ; ara99 ; ara00  ($`d`$ is the distance between charged stripes in units of the lattice constant), chemical potentialino97 ; har01 , and transport experimentsnod99 ; wan01  as a function of doping have been explained in a parameter free waylor02 .

In this work we investigate the optical conductivity in terms of linear excitations around the metallic mean-field stripes of Ref. lor02 . RPA fluctuations are added through a recently developed time-dependent GA labeled GA+RPAsei01 . The stripes show a strong Drude component in the stripe direction, of magnitude similar to the experimental one. In addition the single-holelor93a  MIR band splits into two bands in good accord with the HEMIR and LEMIR (Fig. 3). The HEMIR band can be understood in terms of incoherent transitions between band states of a stripe at mean-field level (Fig. 2). The LEMIR band is a collective mode associated with soft lateral displacements of the stripe. As doping increases the collective mode shifts to lower energy and merges with the Drude part, providing an explanation for the softening of the LEMIR band in cuprates. This softening is due to the quasidegeneracy between O-centered and Cu-centered stripes found in many approacheswhi98prl80 ; fle00 ; lor02  and the small energy barrier between these solutions (Fig. 4). The soft collective mode is a good candidate to mediate pairing between holes and to produce non-Fermi liquid anomalies in the normal state. A related scenario was presented in Ref. lor93a  but the origin of the softening was not clear.

We use a three-band model for cuprates with the same LDA parameter setmcm90  as in Ref. lor02 .

We start by reviewing some mean-field resultsyon92 ; lor93a ; lor02  in order to illustrate the doping dependent charge and spin textures on which the following computations are based. At very dilute doping ($`x0.03`$) due to the long-range Coulomb interaction (not included in our calculations) each hole will be close to an acceptor preventing the formation of stripes. The lowest energy one-hole solution consists of a self-trapped state similar to the Zhang-Rice statezha88  as found in HFyon92 ; lor93a .

As doping increases, the donor potential becomes more uniform and screened, favoring the formation of stripes. Experiment shows that stripes are parallel to the Cu-O bond except at dopings $`0.03x0.05`$ where diagonal stripes have been observedmat00 . Those may be an intermediate state between the isolated polarons and the vertical stripes and probably also require the long-range Coulomb interaction to be stable. For simplicity we skip this phase and consider vertical metallic solutions. Weak one-dimensional instabilities probably relevant at low temperatures are intentionally suppressed in our clusters due to finite size effects.

In Ref. lor02  we have shown that the most favorable low-doping metallic mean-field stripe is centered on O sites bridging two vertical Cu legs, denoted as bond-centered (BC) in one band modelswhi98prl80 ; fle00 . Fig. 1 (a) shows a cross section of the charge modulation perpendicular to the stripe. For larger concentrations the BC solution becomes degenerate with the site centered (SC) one at $`x_00.21`$lor02  whose charge profile is shown in Fig. 1(c).

The mean-field bands for a BC stripe lattice as reported in Ref. lor02  are shown in Fig. 2. Here we discuss in more detail the symmetry which determines the selection rules for optical transitions. Roughly speaking the flat bands labeled S and P correspond to symmetric (S) and antisymmetric (P) combinations of orbitals centered on the two legs of Cu that form the core of the stripe (sites 2 and 3 in Fig. 1). The band crossing the chemical potential (hereafter the “active band”) is due to the orbitals centered on the core O leg of the stripe \[at 2.5 in Fig. 1(a)\]. The antisymmetric Cu orbital combination mixes with the core O orbital pushing upwards (downwards) the P band (active band) close to the edge of the stoichiometric bands (marked by the full dots). The lower bands are of mainly O character. All optical transitions in the $`x`$ direction indicated in Fig. 2 are of course between even and odd states with respect to the stripe central axis.

Dynamical properties are computed within a real space implementation of the GA+RPA methodsei01 . In this context it is essential to use GA+RPA rather than conventional HF+RPA theory due to the above-mentioned fact that the starting point mean-field solution matches the experimentally observed doping-induced incommensurability. As a bonus GA+RPA has been shown to be more accurate than HF+RPAsei01 . Note that stripes in LSCO show a dynamic character on a scale of a few meVyam98  which is not capture by our starting-point mean-field ground state. We expect this to affect the spectra at very low energies as discussed in Ref. cap02  but not on the scale of the transitions reported Fig. 3.

Fig. 3 reports the optical conductivity within GA+RPA for various dopings. The RPA optical conductivity for the single-hole solution appropriate at low doping, as discussed above, reproduces the results of HF+RPAlor93a : Formation of a doping induced MIR band close to 0.5eV and doping induced transfer of spectral weight from the charge transfer band to the MIR region in agreement with experiment in this doping rangeuch91 .

For distant stripes ($`d=7`$) the single-hole MIR band now splits into two bands. The one at higher energy is a band of incoherent particle-hole excitations close to 1.3eV which provides a theoretical explanation for the HEMIR. The position of this band is nearly independent of doping and can be understood in terms of transitions within the stripe band structure at mean-field level shown in Fig. 2. Indeed the HEMIR is mainly formed by the 1.33eV($`x`$) and 1.34eV($`y`$) mean field transitions with similar oscillation strengths. This negligible renormalization of the mean field transitions by the RPA is characteristic for incoherent particle-hole excitations. The other MIR band, shown also in the inset of Fig. 3, is a low-energy collective mode and has no mean-field counterpart. In fact the 0.85eV($`x`$) transition which has a strong oscillator strength in mean-field does not show up in RPA and instead the low-energy collective mode appears which is also polarized perpendicular to the stripes. A similar mode was found in a study of stripes within the $`tt^{}t^{\prime \prime }J`$ model toh99 . The other transitions reported in Fig. 2 have much smaller spectral weights.

To characterize the LEMIR band we compute the so called transition charges $`n_i^\mu 0|\widehat{n}_i|\mu `$ where $`\mu `$ labels RPA excitations. $`n_i^\nu `$ is proportional to the time-dependent charge fluctuation $`\delta n_i`$ that would occur at frequency $`\omega _\nu `$ if the state $`\nu `$ were weakly excitedrin80 .

In Fig. 1(b) we show the charge fluctuation associated with the LEMIR mode. It is very similar to the difference in charge density between the BC and SC stripe, indicating that it corresponds to lateral displacements of the stripe. In fact, if we approximate the charge modulation by $`\mathrm{cos}(q_{\mathrm{cdw}}r+\theta )`$ with $`q_{\mathrm{cdw}}=2\pi (2ϵ,0)`$, this oscillation can be interpreted as a time-dependent fluctuation of the phase $`\theta `$ and thus the LEMIR excitation can be identified with a phason. Optically active phasons have zero momentum, but naturally a band of phasons exist with a well-defined dispersion relation. In continuum models phasons are massless Goldstone modes whereas here the commensurability of $`q_{\mathrm{cdw}}`$ with the lattice makes them have a finite energy at zero momentum. This energy however is small and decreases as doping increases. Since the BC and SC state become quasidegenerate at $`x_0`$ it is natural to expect that the phason softening is related to the quasidegeneracy between these states.

In order to substantiate this idea we compute the energy landscape for “intermediate” solutions constrained to be stripes centered between Cu and O. For each intermediate state we perform a Fourier analysis and extract the phase $`\theta `$ of the first Fourier component of the charge-density-wave (CDW) modulation. Fig. 4 shows the energy for $`d=4`$ stripes and different dopings. This provides an upper bound for the energy along the path connecting BC ($`\theta =\pi /4`$) and SC ($`\theta =0`$) solutions where $`\theta `$ plays the role of a collective coordinate. The curves are periodic in $`\theta `$ with period $`2\pi /d`$ corresponding to a translation by one elementary unit cell. Remarkably the curve acquires an extra periodicity close to optimum doping corresponding to the previously found quasidegeneracy between SC and BC solutionswhi98prl80 ; fle00 ; lor02 .

RPA is essentially an harmonic approximation of the energy landscape around the mean field solution (SC or BC). The energy squared of each RPA mode is proportional to the curvature (or “stiffness”) of the corresponding parabolic energy approximation when the system is displaced from the stationary state in the direction of the mode eigenvector (in our case parametrized by the collective coordinate $`\theta `$). Fig. 4 shows that as doping increases the stiffness decreases showing explicitly that the softening of the LEMIR feature is due to the quasidegeneracy between BC and SC stripes. Of course the problem is very anharmonic close to $`x_0`$ and RPA provides only a rough estimate to the phason energy. Moreover, since the barrier is strongly reduced close to $`x_0`$ we expect that anharmonic corrections will make the phason even softer and the “true” ground state will be a fluctuating mixture of BC and SC solutions.

In Fig. 5 we show the optical conductivity spectral weight integrated up to an energy of 1.5 eV \[$`N_{\mathrm{eff}}`$(1.5eV)\] in comparison with experimental data from Ref. uch91 . The lower curves report the regular ($`\omega >0`$) and Drude ($`\omega =0`$) contributions to $`N_{\mathrm{eff}}`$(1.5eV) in each direction.

For $`x<1/8`$ the number of stripes, which act as low-energy light absorbers, increases linearly with doping keeping its electronic structure practically unchangedlor02 . Accordingly $`N_{\mathrm{eff}}`$(1.5eV) increases roughly linearly with doping. For $`1/8>x>x_1`$ ($`x_10.220.23`$) the number of absorbers (stripes) get locked and the evolution of the spectral weight is related to changes in the electronic structure of each stripe. Especially the shift of the chemical potential from the center of the active bandlor02  leads to a depression of Drude weight in the stripe direction (joined circles) and results in a slower increase of spectral weight with doping which correlates well with experiment.

For $`x>x_1`$ $`d=3`$ stripes become the mean-field ground state. These solutions tend to have a larger spectral weight due to the strong Drude weight in both directions (unjoined points in Fig. 5). The nature of the ground state however is not clear in this overdoped regime and therefore our results become more qualitative than quantitative. Indeed $`d=3`$ stripes have not been observed in LSCO and theoretically a combination of different solutions would likely be more appropriatelor02  which is beyond the scope of this work.

To conclude we have computed the optical conductivity of metallic stripes within a GA+RPA approach. Striped domain walls induce two MIR excitations: At around 1.3eV a HEMIR band appears which is related to interband transitions within the stripe band structure. Further on we found a collective mode (i.e. the LEMIR band) which softens as a function of doping due to the suppression of the energy barrier between quasidegenerate BC and SC stripe solutions. These features are in good agreement with experiments for positions and relative intensities with parameters fixed by first principle computations as in Ref. lor02 . It is worth speculating that scattering of holes moving along and perpendicular to the stripes with the soft collective mode may be responsible for both the anomalous normal state behavior and the superconducting pairing in cuprates.

After this work was completed Ref. hom02  was posted in which by studding temperature effects, MIR features in isostructural La2NiO4.133 were also linked to stripes.

J.L. acknowledges hospitality at ICTP during this work and G.S. acknowledges support from the Deutsche Forschungsgemeinschaft.


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# References

COMMISSIONS 27 AND 42 OF THE IAU

INFORMATION BULLETIN ON VARIABLE STARS

Number xxxx

Konkoly Observatory Budapest xx July 2002 HU ISSN 0374 – 0676

UNUSUALLY INCREASED ACTIVITY OF GZ Cnc

KATO, TAICHI1, DUBOVSKY, PAVOL A.2, STUBBINGS, ROD3, SIMONSEN, MIKE4

1 Dept. of Astronomy, Kyoto University, Kyoto 606-8502, Japan,
e-mail: tkato@kusastro.kyoto-u.ac.jp

2 MEDUZA group, Vedecko-kulturne centrum na Orave, 027 42 Podbiel 194, Slovakia e-mail: vkco@isternet.sk

3 19 Greenland Drive, Drouin 3818, Victoria, Australia, e-mail: stubbo@sympac.com.au

4 46394 Roanne Drive Macomb, MI USA 48044 e-mail: mikesimonsen@mindspring.com

GZ Cnc was discovered as a variable star by Takamizawa (Tmz V34). Subsequent observations revealed that this object is a dwarf nova which is identified with a ROSAT source (Kato et al., 2001). The object was independently confirmed to be a cataclysmic variable in the course of optical identifications of ROSAT bright sources (Bade et al., 1998). Jiang et al. (2000) reported an optical spectrum which showed strong Balmer and HeI emission lines. Although Jiang et al. (2000) did not explicitly mentioned, HeII emission lines were detected stronger than in typical dwarf novae (Williams, 1983).

Kato et al. (2001) obtained time-resolved CCD photometry of the 2000 February long outburst. The long duration of the outburst and the slow rising rate suggested that GZ Cnc is a good candidate for a long-period dwarf nova. As reported in Kato et al. (2001), the recorded outbursts up to 2001 were relatively rare. Although there were unavoidable seasonal observational gaps, only three outbursts were recorded between 1999 and 2001.

In 2002 March – May, we noticed a dramatic increase of the outburst frequency. Figure 1 shows the light curve of the 2002 season, mainly drawn from visual observations by the authors. Some additional observations (visual and CCD) reported to the VSNET Collaboration (http://www.kusastro.kyoto-u.ac.jp/vsnet/) have been incorporated. All observers used $`V`$-band calibrated comparison stars. The uncertainties of the observations are 0.2–0.3 mag, which will not affect the following discussion.

Table 1 lists the known outbursts of GZ Cnc since the discovery by Takamizawa. The shortest interval outbursts in the 2002 unusually active season was only 11 d, and the other two intervals were 21–22 d. As shown in Figure 1, the durations of the outbursts in 2002 were very short in contrast to the long outbursts in 2000 February (Kato et al., 2001). Although such bimodal activity may suggest an outburst activity seen in SU UMa-type dwarf novae (Vogt, 1980; Warner, 1985), the apparent lack of superhumps during the long outburst seems to exclude the possibility of an SU UMa-type dwarf nova (Kato et al., 2001).

Alternately, the present behavior in some aspects resembles a “clustering” of outbursts observed in some intermediate polars (IPs) \[EX Hya: Bateson et al. (1986); Hellier et al. (1989); TV Col: Uemura et al. in preparation\], whose interpretation is still in debate (Hellier et al., 2000). Although no clear coherent pulses were detected during the 2000 February outburst (Kato et al., 2001), the presence of HeII emission lines and the relatively hard X-ray spectrum (Bade et al., 1998) would encourage a more extensive search for the IP-type coherent signal in quiescence and outburst (e.g. Kemp et al. (2002); Ishioka et al. (2002)).

The present activity can also be comparable to V426 Oph, another dwarf nova which is known to show occasionally increased activities (Figure 2; see also Wenzel, Splittgerber (1990)). V426 Oph has been also suggested to be an IP (Szkody, 1986), but this possibility is recently questioned (Hellier et al., 1990). The relatively hard X-ray spectrum of V426 Oph (Verbunt et al., 1997) is also suggestive of an analogy between GZ Cnc and V426 Oph, which may comprise a new class of cataclysmic variables with prominent occasional increases of outburst activities. These activities may be a result of the weak presence magnetic fields, although the evidence of the magnetic nature (at least in V426 Oph) is still tantalizing. Further research to elucidate the relation between these unusual cataclysmic variables and IPs is encouraged.

We are grateful to VSNET observers who have reported observations of GZ Cnc and V426 Oph. This work is partly supported by a grant-in aid (13640239) from the Japanese Ministry of Education, Culture, Sports, Science and Technology.


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# 1 Introduction and Data Analysis

## 1 Introduction and Data Analysis

In this work we use all available data from RXTE’s PCA to simultaneously study the spectral and timing properties in the transient low mass X-ray binary 4U 1608–52. We calculate a color–color diagram. As the energy spectrum of a source changes, it moves through the diagram. To study the timing we calculate Fourier power density spectra and fit them with the multi–Lorentzian fit function; a sum of Lorentzian components plus an occasional power law to fit the very low frequency noise . It has been recently proposed  that the atoll sources trace out similar three–branch patterns as the Z sources; one of our goals in this work is to test this hypothesis.

## 2 Stepping through the color–color diagram

As a first step we go through the data in chronological order and look at the timing properties (per observation) and the position of the source in the color–color diagram. The obtained lightcurve and color–color diagram for 4U 1608–52 can be grouped into 3 parts. The first part ranges from 1996 March 3 to December 28 (the decay of the 1996 outburst, see ), the second part from 1998 February 3 to September 29 (the 1998 outburst, see ) and the third part from 2000 March 6 to May 10. In practice most data was available for the second part of the lightcurve (the 1998 outburst) so we will present the results for the second part of the lightcurve first. The results can then serve as a template for the rest of the data.

For the 1998 outburst we find 7 different color diagram position/power spectral classes and we can confirm the result of  that the color–color diagram shows the classical atoll C shape (see ). For the decay of the 1996 outburst we find one additional class that was different from those observed during the 1998 outburst. The color–color diagram deviates from the C shape and if we sort the classes by characteristic frequency, the color–color diagram seems to follow an $`ϵ`$ shape instead of the classical atoll shape (see also below). In the third part of the data the source countrates were low and in most cases it was impossible to identify any power spectral features, therefore the classification for this part of the data was solely done on position in the color–color diagram.

## 3 Combining the power spectra

To improve the statistics of the power spectra we add up all the continuous time intervals in each of the 8 classes. To avoid doubling of the lower kilohertz QPO peak we split the class marked with the filled circles up into three parts depending on lower kilohertz QPO frequency. In Figure 1 we show the resulting 10 intervals marked from A to J in the color–color diagram.

We fit the power density spectrum of each interval of Figure 1 with the multi–Lorentzian fit function. In Figure 2 we show the characteristic frequencies of the Lorentzians used to fit the power spectra of 4U 1608–52 plotted versus the characteristic frequency of the Lorentzian identified as the upper kilohertz QPO, together with the results of  for 4U 1728–34 and 4U 0614+09. The results of the multi–Lorentzian fit to 4U 1608–52 are remarkably similar to those of 4U 1728–34 and 4U 0614+09.

Interval C in Figure 1 represents a deviation from the classical atoll shape (see also  and ). According to the interpretation of  and  interval C would represent the analogon to the horizontal branch of the Z sources. As in Z sources the characteristic frequencies of the timing features increase along the Z starting at the horizontal branch, the measured frequencies in C should then be lower than those in A and B. Instead we find that all characteristic frequencies clearly increase from A to J so that the frequencies in C are intermediate between those in B and D. This is not consistent with the idea that 4U 1608-52 traces out a three-branched Z shape in the color-color diagram,

## Acknowledgements

This work was supported by NWO SPINOZA grant 08–0 to E.P.J. van den Heuvel, by the Netherlands Organization for Scientific Research (NWO), and by the Netherlands Research School for Astronomy (NOVA). This research has made use of data obtained through the High Energy Astrophysics Science Archive Research Center Online Service, provided by the NASA/Goddard Space Flight Center.


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# Analogues of Weyl’s Formula for Reduced Enveloping Algebras

## 1 Introduction

In the last decade or so there has been significant progress in understanding the non-restricted representations of the Lie algebra of a reductive group over a field of prime characteristic. Friedlander and Parshall extended the earlier foundations laid by Kac and Weisfeiler, while Premet proved the Kac–Weisfeiler conjecture on the minimum $`p`$-power dividing dimensions. More recently the work of Jantzen has reinforced ideas of Lusztig which arise in the framework of affine Hecke algebras and Springer fibers in the flag variety.

In spite of the progress made, serious obstacles remain to a definitive treatment of the representations. Here we attempt to interpret Jantzen’s explicit dimension calculations in terms of analogues of Weyl’s classical formula, imitating Kazhdan–Lusztig theory for the case of restricted representations.

## 2 Reduced enveloping algebras

First we recall briefly some essential background and notation, referring for details to the survey  and the lectures by Jantzen , whose notation we mainly follow. For Lusztig’s perspective on these questions, see .

### 2.1

Let $`G`$ be a simply connected, semisimple algebraic group over an algebraically closed field of characteristic $`p>0`$, with Lie algebra $`𝔤`$. Following work of Kac and Weisfeiler, the simple modules for the universal enveloping algebra $`U(𝔤)`$ partition into modules for quotients $`U_\chi (𝔤)`$ of $`U(𝔤)`$ (reduced enveloping algebras) associated with linear functionals $`\chi 𝔤^{}`$. All $`\chi `$ in a coadjoint $`G`$-orbit yield isomorphic algebras. If $`\chi =0`$, $`U_\chi (𝔤)`$ is the restricted enveloping algebra, whose representations include those derived from representations of $`G`$.

It has been known since early work of Jacobson and Zassenhaus that the maximum possible dimension of a simple module for $`𝔤`$ or $`U(𝔤)`$ is $`p^N`$ ($`N=`$ number of positive roots). The Steinberg module in the restricted case is an example where this dimension is achieved.

### 2.2

The “nilpotent” $`\chi `$ (including $`\chi =0`$) play the main role. These correspond to nilpotent elements of $`𝔤`$ when $`𝔤`$ can be identified in a $`G`$-equivariant way with $`𝔤^{}`$, and form finitely many $`G`$-orbits (corresponding naturally to the characteristic 0 orbits when $`p`$ is good). Probably the most important question about the representation theory of $`U_\chi (𝔤)`$ is this:

*Question. How does the geometry of the $`G`$-orbit $`G\chi `$ influence the category of $`U_\chi (𝔤)`$-modules?*

The orbit geometry involves a number of important ideas which have played a major role in characteristic 0 representation theory: Springer’s resolution of the nilpotent variety, the flag variety and Springer fibers, affine Weyl groups and Hecke algebras, Kazhdan–Lusztig theory. It seems clear from recent work of Lusztig that many of these same ideas should recur in prime characteristic. In particular, the affine Weyl group $`W_p`$ relative to $`p`$ (defined in terms of the Langlands dual of $`G`$) has for a long time been known to play a major role in organizing the representation theory of $`G`$.

### 2.3

The category of $`U_\chi (𝔤)`$-modules can be enriched by adding a natural action of the centralizer group $`C_G(\chi )`$. When this group contains at least a 1-dimensional torus $`T_0`$, Jantzen is able to obtain graded versions of the Lie algebra actions and exploit translation functors much as in the restricted case.

The best-behaved case occurs when $`\chi `$ has *standard Levi form* in the sense of Friedlander–Parshall : for some choice of Borel subalgebra $`𝔟`$, we have $`\chi (𝔟)=0`$ while $`\chi `$ vanishes on all negative root vectors $`x_\alpha `$ except for a set $`I`$ of simple roots $`\alpha `$. (This always happens in type $`A`$.) Then the simple $`U_\chi (𝔤)`$-modules are parametrized uniformly by linked weights $`w\lambda `$ with $`w`$ running over coset representatives for the subgroup $`W_I`$ of the Weyl group $`W`$ generated by corresponding reflections.

In general the parametrization by weights is much less well understood. It may depend in part on the choice of a Borel subalgebra on which $`\chi `$ vanishes: such a Borel subalgebra lies on one or more irreducible components of the Springer fiber. It is also possible that the component group $`C_G(\chi )/C_G(\chi )^{}`$ and its characters will play a significant role, as they do in Springer theory. Recent work of Brown and Gordon  confirms, at any rate, that the blocks of $`U_\chi (𝔤)`$ (when $`\chi `$ is nilpotent) are in natural bijection with linkage classes of restricted weights. Here we consider only the most generic situation, involving simple modules in blocks parametrized by $`p`$-regular weights. This requires $`ph`$ (the Coxeter number).

### 2.4

So far the most striking general fact about $`U_\chi (𝔤)`$-modules is the theorem of Premet , valid for arbitrary $`\chi `$ (under mild restrictions on $`𝔤`$ and $`p`$):

*If $`d`$ is half the dimension of the coadjoint orbit $`G\chi `$, then the dimension of every $`U_\chi (𝔤)`$-module is divisible by $`p^d`$.*

This had been conjectured much earlier by Kac and Weisfeiler. In particular, when $`\chi `$ is regular, all simple modules have the maximum possible dimension $`p^N`$ ($`N=`$ number of positive roots). Premet’s theorem suggests a natural question:

*With $`d`$ as above, does there always exist a simple $`U_\chi (𝔤)`$-module $`L_\chi (\lambda )`$ of the smallest possible dimension $`p^d`$?*

The answer is yes in the cases investigated so far, but for no obvious conceptual reason unless $`\chi `$ lies in a Richardson orbit (permitting an easy construction by parabolic induction from a trivial module). Our proposed interpretation of dimension formulas stems partly from trying to understand this question better.

## 3 The restricted case

We recall briefly the standard framework  for the study of simple $`G`$-modules, which include all simple $`U_\chi (𝔤)`$-modules when $`\chi =0`$.

For each dominant weight $`\lambda `$ there is a Weyl module $`V(\lambda )`$, whose formal character and dimension are given by Weyl’s formulas. In particular,

$$dimV(\lambda )=\frac{_{\alpha >0}\lambda +\rho ,\alpha ^{}}{_{\alpha >0}\rho ,\alpha ^{}}.$$

Each Weyl module has a unique simple quotient $`L(\lambda )`$. Those for which $`\lambda `$ is *restricted* (the coordinates of $`\lambda `$ relative to fundamental weights lying between 0 and $`p1`$) are precisely the $`p^r`$ simple $`U_0(𝔤)`$-modules, where $`r`$ is the rank. Knowing just these modules would allow one to recover all $`L(\lambda )`$ as twisted tensor products, by Steinberg’s Tensor Product Theorem . But so far the broader study of Weyl modules for $`G`$ has yielded the most concrete results.

Knowledge of the formal characters and dimensions of all $`L(\lambda )`$ is equivalent to knowledge of the composition factor multiplicities of all $`V(\lambda )`$. When $`p<h`$ (the Coxeter number), there is no specific program for finding these multiplicities, but for $`ph`$ the answer is expected to be given by Lusztig’s conjecture. (This is known to be true for “sufficiently large” $`p`$, from the work of Andersen–Jantzen–Soergel .)

Lusztig’s approach depends on the fact that composition factors of $`V(\lambda )`$ must have highest weights linked to $`\lambda `$ under the standard dot action of the affine Weyl group $`W_p`$ relative to $`p`$. Write dominant weights as $`w\lambda `$, where $`\lambda `$ lies in the lowest alcove of the dominant Weyl chamber. One can in principle express the character of $`L(w\lambda )`$ as an alternating sum (with multiplicities) of the known Weyl characters for various weights $`w^{}\lambda w\lambda `$. The multiplicities are in turn predicted to be the values of Kazhdan–Lusztig polynomials for pairs in $`W_p`$ related to $`(w^{},w)`$, after evaluation at 1. This procedure is inherently recursive and even in low ranks cannot usually be expected to produce simple closed formulas for characters or dimensions of simple modules.

Note how use of the lowest dominant alcove as a starting point locates in a natural way the unique weight $`\lambda =0`$ for which $`L(\lambda )`$ has the smallest possible dimension $`p^0=1`$. This weight is as close as possible to all hyperplanes bounding the alcove below, i.e., minimizes the numerator of Weyl’s formula. But cancellation by the denominator is needed to produce 1.

## 4 Special cases

At the opposite extreme from $`\chi =0`$, in the case where the coadjoint orbit of $`\chi `$ is *regular* (with $`d=N`$), one has $`dimL_\chi (\lambda )=p^N`$ for all $`\lambda `$. Much less is known between these extremes.

In a series of recent papers, Jantzen has studied a number of special cases when $`\chi `$ is nilpotent and of small codimension in the nilpotent variety. He obtains explicit dimension formulas for simple modules, as well as many details about projective modules, Ext groups, etc. Unlike the case $`\chi =0`$, it is feasible here to work out closed formulas for dimensions.

* Type $`B_2`$, with $`\chi `$ in the minimal (nonzero) nilpotent orbit was first treated by *ad hoc* methods in  and then more systematically in . We take a closer look at this in the following section.
* The case when $`\chi `$ lies in the subregular orbit ($`d=N1`$) was initially treated in  for the two simple types $`A_n,B_n`$ where $`\chi `$ can be chosen in standard Levi form. A more comprehensive treatment was then given in . The results are more complete for simply-laced types. When there are two root lengths, the number of simple modules in a typical block is less certain (leading to uncertainty about some of the dimensions), but everything is expected to agree with Lusztig’s predictions.
* Unpublished work by Jantzen (assisted by B. Jessen for type $`G_2`$) deals with a number of other cases, including the nilpotent orbits of $`G_2`$ for which $`d=3,4`$ (while $`N=6`$) and the “middle” orbit of $`A_3`$ (with $`d=4,N=6`$). He also works out families of examples involving standard Levi form: $`C_n(n3)`$ with $`I`$ of type $`C_{n1}`$ and $`D_n(n4)`$ with $`I`$ of type $`D_{n1}`$. In each case $`d=N2`$. The results are somewhat less complete in types $`G_2`$ ($`d=3`$) and $`C_n`$, just as in the subregular case.

It is a striking fact that, in all of these cases, the dimension formulas for simple modules have the same quotient format as Weyl’s formula. There is a constant denominator, together with a numerator written as the product of $`N`$ factors: $`p`$ repeated $`d`$ times (in accordance with Premet’s Theorem), as well as $`Nd`$ other factors. Each of these factors involves an affine expression in the coordinates of a $`\rho `$-shifted weight based in one reference alcove. One or more weights will minimize the numerator, giving a dimension equal to $`p^d`$ after dividing by the denominator.

The main drawback to these formulas is that there is a separate one for each simple module (or small family of simple modules) in a typical block. Moreover, there is no obvious way to predict the formulas in advance, apart from the occurrence of $`p^d`$.

## 5 Example: $`B_2`$

To explain more concretely our approach to dimension formulas, we look at type $`B_2`$ (say $`p5`$). Denote the simple roots by $`\alpha _1`$ (long) and $`\alpha _2`$ (short), with corresponding fundamental weights $`\varpi _1`$ and $`\varpi _2`$.

### 5.1

Consider the case when $`\chi `$ lies in the minimal nilpotent orbit (with $`N=4,d=2`$). Here $`\chi `$ has standard Levi form, relative to the subset $`I=\{\alpha _1\}`$. There is a one-dimensional torus $`T_0`$ in $`C_G(\chi )`$ which acts naturally on $`U_\chi (𝔤)`$-modules. A generic block has four simple modules $`L_\chi (\lambda )`$, each labelled by two “highest” weights $`\lambda `$ linked by the subgroup of $`W`$ generated by the simple reflection $`s_1`$. The dimensions of the $`L_\chi (\lambda )`$ were first worked out by Jantzen in ; he later developed a streamlined version based on the systematic use of translation functors in \[11, §5\]. As required by Premet’s Theorem, $`p^2`$ divides all dimensions.

To parametrize the simple modules by weights, Jantzen starts in the conventional lowest alcove of the dominant Weyl chamber, fixing a $`p`$-regular weight $`\lambda `$. In order to simplify formulas, he builds in the $`\rho `$-shift by writing $`\lambda +\rho =r\varpi _1+s\varpi _2=(r,s)`$. Thus $`r,s>0`$ while $`2r+s<p`$. The dimensions of simple modules corresponding to linked weights in the four restricted alcoves are:

$$\frac{s(p2rs)}{2}p^2,\frac{2pr}{2}p^2,\frac{(2ps)(p2rs)}{2}p^2\frac{s(p+2r+s)}{2}p^2.$$

Notice that there are two choices of $`(r,s)`$ which yield a simple module of smallest possible dimension $`p^2`$: $`((p3)/2,1)`$ and $`((p3)/2,2)`$. These weights (which parametrize a single module) lie in the second restricted alcove, which suggests that we might instead view that alcove as “lowest” and use a weight there to rewrite Jantzen’s formulas. The alcove in question is labelled $`A`$ in Figure 1.

The four dimensions above correspond to linked weights in the respective alcoves $`A,B,C,D`$. The simple module of dimension $`p^2`$ corresponds to two weights in the lower left corner of alcove $`A`$, as close to both vertical and horizontal walls as possible. Moreover, the dimension formula $`s(p2rs)p^2/2`$ for alcove $`A`$ corresponds in a transparent way to the defining equations $`s=0`$ and $`2r+s=p`$ of these two hyperplanes (if we retain Jantzen’s standard coordinates). The two special weights minimize the numerator in this dimension formula, giving $`2p^2`$; the denominator is then needed to cancel the 2. In this way, we can begin to imitate the interpretation of Weyl’s formula in Section 3.

### 5.2

To develop further the analogy with the restricted case, we have to rewrite the dimension formula for alcove $`A`$ in terms of new ($`\rho `$-shifted) coordinates $`(r,s)`$ of a weight in this alcove. Set

$$\delta (r,s):=s(2r+sp)p^2/2.$$

Now the idea is to apply this formula to the ($`\rho `$-shifted) coordinates $`(r,s)`$ of an arbitrary weight, in the spirit of Weyl’s formula. In particular the formula yields 0 when applied to a weight in the indicated orthogonal hyperplanes bounding alcove $`A`$ below.

Write briefly $`\delta _A,\delta _B,\mathrm{}`$ for the formal dimensions obtained by applying $`\delta `$ to linked weights in alcoves $`A,B,\mathrm{}`$ Denoting the corresponding simple $`U_\chi (𝔤)`$-modules by $`L_A,L_B,\mathrm{},`$ we find the following pattern:

$`dimL_A`$ $`=`$ $`\delta _A`$
$`dimL_B`$ $`=`$ $`\delta _B\delta _A`$
$`dimL_C`$ $`=`$ $`\delta _C\delta _B+\delta _A`$
$`dimL_D`$ $`=`$ $`\delta _D\delta _B+\delta _A`$
This in turn raises the question of the possible existence of modules $`V_\chi (\lambda )`$ (analogous to Weyl modules in the case $`\chi =0`$) having dimensions given by the function $`\delta `$. These should exist for weights lying in an appropriate collection of alcoves (here infinite) and should be modules for $`U_\chi (𝔤)`$ as well as for $`C_G(\chi )`$.

The alternating sum formulas above are certainly suggestive of a general pattern, though we usually must expect (as for $`\chi =0`$) coefficients of absolute value $`>1`$ coming from Kazhdan–Lusztig theory. In our example, alcove $`E`$ should carry the simple module $`L_A`$, but the most likely alternating sum formula will produce a multiple of its dimension such as $`3\delta _A`$. This suggests associating to a weight in alcove $`E`$ a $`U_\chi (𝔤)`$-module together with a nontrivial representation of an $`SL_2`$-type subgroup of $`C_G(\chi )`$ (whose trivial representation would occur for alcove $`A`$). Such a pairing, somewhat analogous to the Springer Correspondence, would be compatible with Lusztig’s cell conjectures \[12, §10\].

In any case, the main thrust of our formulation is the derivation of diverse-looking dimension formulas from a single formula based on a special choice of affine hyperplanes. This much can be conjectured in general, but the explanation for such regularity remains speculative.

## 6 Kazhdan–Lusztig cells and hyperplanes

### 6.1

How can one identify suitable affine hyperplanes which might support a version of Weyl’s dimension formula for arbitrary nilpotent $`\chi `$, in the spirit of the above discussion of the minimal nilpotent orbit for type $`B_2`$? An answer is suggested by Lusztig’s bijection  between nilpotent orbits (in good characteristic) and two-sided cells in the affine Weyl group (for the Langlands dual of $`G`$). As shown by Lusztig and Xi , each two-sided cell in turn meets the dominant Weyl chamber in a “canonical” left cell. In characteristic $`p`$ we identify the affine Weyl group in question with $`W_p`$, allowing us to view the cells as unions of $`p`$-alcoves.

For example, the minimal nilpotent orbit of $`B_2`$ corresponds to the canonical left cell whose lower portion (beginning with alcoves $`A,B,\mathrm{}`$) is the strip along one wall pictured in Figure 2.

To rewrite the previous discussion of dimensions in terms of weights lying in these translated alcoves, we just have to redefine the function $`\delta `$ by

$$\delta (r,s):=(sp)(2r+s2p)p^2/2.$$

This leads to the same dimension formulas as in Sec. 5.

Empirical study of Jantzen’s formulas in a variety of cases shows a strong correlation with the hyperplanes bounding below the canonical left cell for $`\chi `$ (but with hyperplanes bounding the dominant region omitted). This is the rationale for our reformulation of his $`B_2`$ results above.

In the $`B_2`$ example, there are two orthogonal hyperplanes, corresponding to an $`A_1\times A_1`$ root system. In other cases studied one gets more complicated root systems, taking in each case the natural hyperplanes corresponding to the associated positive roots as a framework for the basic dimension formula. Of course, when $`\chi =0`$ we are just reverting to Weyl’s formula in this way. Such hyperplane systems must come from various proper subsets of the extended Dynkin diagram.

### 6.2

This type of interpretation agrees well with the location of weights which yield $`dimL_\chi (\lambda )=p^d`$, as in the $`B_2`$ example. However, this small example is oversimplified in some respects. There are several complicating factors in the attempt to correlate $`U_\chi (𝔤)`$-modules with cells:

* It is not easy to describe geometrically the lower boundary behavior of canonical left cells, though the work of Shi  in type $`A`$ (and further work by him and his associates in other cases) provides a lot of combinatorial data. It is clear that one cannot in general expect to find a unique lowest alcove in a canonical left cell. For example, the minimal orbit for type $`A_3`$ (where $`N=6`$ and $`d=3`$) yields a cell with two symmetrically placed configurations of lower hyperplanes of $`A_2`$ type. Here one expects three factors corresponding to positive roots of $`A_2`$ in the conjectural dimension formulas.
* One cannot always point to an obvious hyperplane configuration of the right size. An extreme case to keep in mind is the minimal nilpotent orbit of $`E_8`$, where $`N=120`$ and $`d=29`$. The 91 expected factors in a dimension formula might well arise from a combination of the 28 positive roots in an $`A_7`$ root system and another 63 positive roots in an $`E_7`$ root system (both found in the extended Dynkin diagram). It is unclear how to predict such patterns in general, though they may be related to a duality for nilpotent orbits studied by Sommers. Note that for type $`A`$ one has a simple version of duality (based on transpose partitions) which might suggest a natural choice of hyperplanes.
* When the component group $`C_G(\chi )/C_G(\chi )^{}`$ is nontrivial, it may permute a number of nonisomorphic simple modules having the same dimension . This already shows up in subregular cases for $`B_2`$ or $`G_2`$, in a way that looks consistent with Lusztig’s conjectures in \[12, §10\]: each intersection of a left cell with its inverse should correspond to an orbit of the component group in the set of simple modules belonging to a typical block of $`U_\chi (𝔤)`$.

### 6.3

How can one construct modules $`V_\chi (\lambda )`$ for $`U_\chi (𝔤)`$ and $`C_G(\chi )`$ which carry dimension formulas of the shape we have described? One approach has been initiated by Mirković and Rumynin , but many technical problems remain. The natural starting point is the Springer fiber associated with $`\chi `$, whose dimension is $`Nd`$.

Ultimately all of this should connect naturally with the ideas of Lusztig  involving Springer fibers, equivariant $`K`$-theory, affine Hecke algebras, cells, etc. Significant progress has recently been made by Bezrukavnikov, Mirković, and Rumynin .

*Acknowledgments.* Conversations and correspondence with Jens Carsten Jantzen have been extremely useful in formulating the ideas here, though he should not be held responsible for my speculative suggestions. I am also grateful to Roman Bezrukavnikov, Paul Gunnells, Ivan Mirković, Jian Yi Shi, and Eric Sommers for useful consultations.


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# Star Formation in the Hubble Deep Field North

## 1 For Proceedings of meeting: Galaxy Evolution: Theory and Observations, Cozumel, March 2002

I am measuring the equivalent widths of emission lines in the $``$600 galaxies from the sample of Cohen et al. (2000) and Cohen (2001) in the region of the HDF-North with $`z<1.5`$. This redshift survey, based on spectra from LRIS at the Keck Observatory, is more than 93% complete for $`R<24`$ in the HDF itself and for $`R<23.5`$ in the Flanking Fields, comprising a circle 8 arcmin in diameter centered on the HDF. While all the measurements are carried out automatically with a script, they must be checked by hand. So far I’ve completed checking the results for 254 galaxies, all with spectra taken by me.

The analysis of these emission line strengths is in progress. Equivalent widths have been measured both using a feature and blue and red continua bandpasses defined in the rest frame as well as using Gaussian fitting.

We adopt the emitted luminosity in the 3727 Å line of \[OII\] as our primary indicator of the star formation rate because of the wider redshift range over which it can be detected, given that at present we are restricted only to optical spectra for galaxies in our sample.

All luminosities are given in the rest frame, unless otherwise specified. The SED formalism of Cohen (2001) is used to derive all continuum luminosities. Emission line luminosities are calculated using the measured equivalent width and the inferred continuum luminosity deduced from broad band large aperture photometry. We are thus assuming that the 1 arc-sec wide slit passes a reasonable sample of the total galaxy light, i.e. that emission is not concentrated just in the region of the galactic nucleus.

As an example of the analyses that can be carried out with this data, Figure 1 shows $`L(3727)`$ (luminosity of the \[OII\] emission line in the rest frame) as a function of redshift. An arrow indicates the luminosity in this emission line corresponding to a SFR of 100 $`M`$/yr. The mean local star formation rate for emission line galaxies from the Universidad Complutense de Madrid Survey (Gil de Paz et al. 2000) is indicated as well. These local SFR measures include reddening corrections, while our data do not. The effect of a reddening correction corresponding to the mean adopted $`E(BV)`$ of 0.5 mag is indicated on the figure. Adopting this value as a typical reddening, we find SFR rates among the galaxies in this distant sample which cover approximately the same range as in local samples of emission line galaxies.

In Figure 2 we show the star formation rate per unit mass (SFR/M) for these 254 galaxies. This parameter is an indicator of the current SFR divided by the mean SFR over the lifetime of the galaxy. We use the rest frame luminosity emitted in the 3727 Å \[OII\] emission line divided by the rest frame luminosity at $`K`$ as a measure of the specific SFR. The former is dominated by emission from the youngest stars in a galaxy, with high luminosity per unit mass, while the latter is dominated by the light from any older population that may be present, and is much less affected by the possible presence of luminous young stars.

The specific star formation rate parameter is plotted as a function of redshift. As suggested by Guzman et al. (1997) based on a much smaller sample of galaxies, the upper bound of the specific SFR is independent of redshift.

However, the luminosity of those galaxies with the highest specific SFR increases with redshift. At the present epoch, high specific SFR is associated primarily with low luminosity (presumably low mass) galaxies, but at $`z1`$, the most luminous galaxies show this high specific SFR.

To summarize the results we have found thus far, our data in the HDF demonstrate that star formation in distant galaxies is quite similar to that in the local Universe. The range of equivalent widths of the most common diagnostic lines is similar over the full range of redshift probed here, $`z<1.3`$. We define the specific SFR as the star formation rate per unit luminosity (equivalent to SFR per unit mass for a constant $`M/L`$ ratio, a reasonable approximation for luminosity at rest frame $`K`$). This ratio is effectively the current SFR divided by the mean SFR over the lifetime of the galaxy. The maximum specific SFR over the full range of redshift probed here is similar to that of local star forming galaxies.

However, the most massive galaxies seen at $`z1`$ are forming stars at this rate while locally, high specific star formation rates are seen mostly in low mass galaxies. It appears that the high specific SFR seen in galaxies at $`z1`$ is associated with a mode of star formation in which the whole galaxy, not just the nucleus or a few isolated HII regions, participates.

The fraction of narrow-lined AGNs is small ($`15`$% of the sample), out to $`z<0.4`$. There is no evidence from the present sample to support a larger fraction for $`z>0.4`$.

I hope to complete the check of emission line strengths for the full set of spectra within a few months.


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# Organization and instabilities of entangled active polar filaments.

## Dilute Solutions.

For dilute solutions of long thin rods the diffusion constants are $`D_{}=D_{}/2=D/2`$ and $`D_r=6D/l^2`$, with $`D=k_BT\mathrm{ln}(l/b)/(2\pi \eta l)`$ and $`\eta `$ the solvent viscosity DoiEdwards . In this regime the instability of the homogeneous solution occurs at $`\stackrel{~}{\alpha }_c^{(1)}`$ and is associated with the density mode.

## Semi-dilute Solutions.

For semidilute solutions, the dynamics is modified by the topological constraint that the filaments cannot pass through each other. This constraint can be modeled by a tube DoiEdwards ; tube  leading to modified transverse and rotational diffusivities, $`D_{}D/[2(1+c_{}\stackrel{~}{\rho }_0(l/b)^{d2})^2]`$ and $`D_r6D/[l^2(1+c_r\stackrel{~}{\rho }_0(l/b)^{d2})^2]`$ with $`c_{r,}`$ numbers of order unity and $`D_{}`$ essentially unaffected by entanglement DoiEdwards ; tube . The kinetic modes $`\lambda _{}`$ and $`\lambda _T`$ describing the decay of orientation fluctuations can then become unstable before the density mode. This instability occurs at $`\stackrel{~}{\alpha }_c^{(2)}1/\stackrel{~}{\rho }_0`$ for $`k>k_0`$, with $`k_0(1/l\stackrel{~}{\rho }_0)\sqrt{\frac{d(d+2)}{3(\stackrel{~}{\alpha }\stackrel{~}{\rho }_0d)}}`$. A stability diagram in the $`(\stackrel{~}{\alpha },\stackrel{~}{\rho }_0)`$ plane is shown in Fig. 2.

## Semiflexibility.

Semiflexible filaments of persistence length $`\mathrm{}_p>l`$ can be modeled as fuzzy rods with a diameter given by $`b\sqrt{l^3/\mathrm{}_p}`$ leading to $`v_0=l^{2+3(d2)/2}\mathrm{}_p^{(d2)/2}`$.

## Discussion.

The linear instability of the homogeneous state is controlled by the parameter $`\alpha `$ that drives filament bunching, while $`\beta `$ and $`\gamma `$ play no role other\_param . At low filament densities, well below the critical density for the nematic transition, density fluctuations become unstable on all length scales at $`\alpha _c^{(1)}`$, signaling the onset of a state with inhomogeneous density. For $`\stackrel{~}{\rho }_0>\stackrel{~}{\rho }_c2`$, where the critical curves $`\alpha _c^{(1)}`$ and $`\alpha _c^{(2)}`$ cross, the instability occurs at the lower value $`\alpha _c^{(2)}`$ and it corresponds to a short-scale instability of orientation fluctuations, while the density remains homogeneous. In this regime the filament solution has a substantial degree of short range nematic order and both transverse and rotational diffusion are strongly impeded. The orientational degree of freedom, $`𝐭`$, becomes essentially conserved as $`D_r`$ is vanishingly small. The mechanism for the orientational instability of dense filament solutions obtained here is distinct from that proposed by Lee and Kardar lee01 . These authors modeled the dynamic in the nematic phase and incorporated an inhomogeneous motor density. In their model the instability is controlled by the nonlinear coupling of orientation to motor density fluctuations. Here, in contrast the instability occurs to linear order and is driven by the pattern-forming terms in Eq. (12).

A number of open questions remain. It will be relatively straightforward to include the motor transport using our formalism. This is important for very processive motors and at low motor densities. An inhomogeneous motor density may also be required for the formation of stable asters and vortices at low filament concentration. It will be also very interesting to ask about the response of the motor/filament system to shear. This work will be presented elsewhere unpublished .

We thank E. Frey, K. Kruse, F. MacKintosh, A.C. Maggs, D. Morse and S. Ramaswamy for many helpful discussions. This research was supported in part by the National Science Foundation under Grants No. PHY99-07949 (at KITP), DMR97-30678 (at Syracuse) and the Royal Society (London).


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# Study of superconducting properties of MgB2

## Abstract

We synthesized single crystalline and policrystalline MgB2 under ambient pressures. The single crystals of MgB2 were of good quality, where the crystal structure refinements were successfully converged with R = 0.020. The specific heat of policrystalline MgB2 samples has been measured in a temperature range between 2 and 60 K in magnetic field up to 6 T. The measurement gave the coefficient of the linear term in the electronic specific heat, $`\gamma `$ = 3.51 mJ/K2 mol, and the jump of the specific heat, 2.8 mJ/K2 mol at 38.5 K. It is shown from the analysis of the specific heat that the electronic specific heat in the superconducting state differs largely from the conventional BCS weak coupling theory. From the results of measurements of the magnetic properties on single crystal samples, we found a sharp superconducting transition at 38 K with transition width $`\mathrm{\Delta }`$Tc =0 .8 K and the superconducting anisotropy ratio $`\gamma `$ increasing from about 1 near Tc to 4.0 at 25 K.

The recent discovery of superconductivity at 39 K in magnesium diboride MgB2 Nagamatsu et al. (2001) has attracted great scientific interest. Several experiments indicated a phonon-mediated s-wave BCS superconductivityBud’ko et al. (2001); Quilty et al. (2002) and the appearance of a double energy gap was predicted Kortus et al. (2001); Liu et al. (2001). Specific heat Bouquet et al. (2001) and spectroscopic Szabó et al. (2001) measurements, scanning tunneling spectroscopy Giubileo et al. (2001); Iavarone et al.  gave evidence for this prediction. However, several key parameters such as the upper critical fields Hc2 and their anisotropy ratio $`\gamma `$, the magnetic penetration $`\lambda `$, the coherence lengths $`\xi `$ and Ginzburg-Landau parameters $`\kappa `$ are not well established because of the difficulty of growing high quality MgB2 single crystals. Especially the anisotropy ratio $`\gamma `$=H$`{}_{}{}^{ab}{}_{c2}{}^{}`$/H$`{}_{}{}^{c}{}_{c2}{}^{}`$ is important to clarify the superconducting mechanism and applications of MgB2. Here H$`{}_{}{}^{ab}{}_{c2}{}^{}`$ and H$`{}_{}{}^{c}{}_{c2}{}^{}`$ are the in-plane and the out-of-plane upper critical fields respectively. Reported $`\gamma `$-values vary widely depending on the measurement methods or on the sample types. The values determined from resistivity on pollycrystallie Simon et al. (2001), aligned crystallites de Lima et al. (2001), c-axis oriented films Patnaik et al. (2001); Jung et al. (2001a); Olsson et al.  and single crystals Lee et al. (2001); Pradhan et al. (2001); Kim et al. (2002); Xu et al. (2001); Angst et al. (2001); Welp et al. ; Zehetmayer et al. ; Sologubenko et al. (2002) have been reported to be 6-9, 1.7, 1.3-2 and 2.6-3, respectively.

In this paper, we present a study of the specific and the magnetization measurements on single crystalline and policrystalline MgB2. The polycrystals for the specific measurement were synthesized as follows. The Mg (99.99 $`\%`$, Furuya Metal Co.) ingot and the B (99.9 $`\%`$, Furuuchi Chemical Co.) powder were pressed into a cylinder with a diameter of 13 mm and a length of 15 mm. This was put in the BN crucible with a lid, and this crucible was encapsulated in a stainless (SUS304) tube in argon atmosphere. Then, this was reacted for three hours at 1100 C in an electric furnace. The sample after reaction was a form of sintered porous lump. This was not so hard that the sample was cut from this lump in a shape of thin, square plate for the specific heat measurement.

The single crystals were grown in the stainless (SUS304) tube. The SUS304 tube had an outside diameter of 32 mm, a wall thickness of 1.5 mm, and a length of 110 mm. The inner surface of the tube was sealed by Mo sheet (99.95 $`\%`$, Nilaco Co.) with the size of 0.05$`\times `$100$`\times `$200 mm3. One end of the SUS304 tube was pressed with a vise and sealed in an Ar gas atmosphere by arc welding. The starting materials of Mg chunk with the size of 3$``$5 mm and B chunk which was cut out with the size of about 1 cm3 from B block was filled inside of the tube. Then the other end of the tube was pressed with a vise and sealed in an Ar gas atmosphere by arc welding, as well. The samples were heated from room temperature to 1200 C for 40 minutes and kept at 1200 C for 12 hours, then slowly cooled to room temperature for 12 hours. The single crystals finally obtained were about 100 $``$ 300 $`\mu `$m, which had irregular shapes with shiny gold color when observed under a optical microscope.

The single crystal images observed by a scanning electron microscope (SEM) is shown in Fig 1(a). The crystals were found to have very flat surfaces. Structural analysis was carried out using a x-ray precession camera, a four-circle diffractometer and a transmission electron microscope (TEM). The x-ray precession photograph indicated that the crystal has the hexagonal structure, as shown in Fig 1(b). The diffraction data were collected by using graphite monochromated MoKα radiation at room temperature and refined by the least-square procedure using 86 reflections as the average of the measured 866 reflections. The obtained cell and structural parameters were a = b = 3.0863(4) Å, c = 3.5178(4) Å, (x,y,z) = (0,0,0) (Mg), (1/3,2/3,1/2) (B), U11(Mg) = 0.0078(2) Å2, U33(Mg) = 0.0054(2) Å2, Beq(Mg) = 0.382(2) Å2, U11(B) = 0.0068(2) Å2, U33(B) = 0.0058(2) Å2 and Beq(B) = 0.371(2) Å2 with small agreement factors R = 0.020, Rw = 0.027 (w = weight). To confirm the structure of the MgB2 phase, we took plane-view HRTEM images and electron diffraction patterns in selected areas for beam directions of  and  as shown in Fig 2, which indicated atomic arrangement with P6/mmm cell of MgB2. Neither extra spots nor streaks were not found, indicating that the crystal is of high quality.

The temperature dependence of the magnetization curve was measured at 1 mT along the c-axis and the ab-plane by a superconducting quantum interference device (SQUID) magnetometer. Figure 3(a) is the results for the MgB2 single crystal. It shows the M(T) curves in the zero-field-cooling (ZFC) and the field-cooling (FC) modes. The onset of superconducting transition was observed at Tc = 38 K with transition width $`\mathrm{\Delta }`$Tc = 0.8 K both for H//ab and for H//c, indicating high quality of the samples, where //ab(//c) indicates the field H perpendicular(parallel) to the c-axis of the sample, respectively. Comparing to the transition temperatures ($``$39 K) for polycrystal samples Jung et al. (2001b); Takano et al. (2001); Jorgensen et al. (2001), single crystal samples Lee et al. (2001); Sologubenko et al. ; Pradhan et al. (2001); Kim et al. (2002); Xu et al. (2001) formerly reported have a little bit lower transition temperature at around 38 K. It is noted that our samples are not an exceptional case. This lower Tc in single crystals was thought to be caused by contamination from container materials (BN, Mo, Nb). From the quantitative analysis using an electron prove microanalyzer (EPMA), however we found that there was no contamination in the samples from the container, which was Mo and SUS304 in our case. According to this analysis, the composition in rather ideal without particular stoichiometry shift, therefore, the quality check of the single crystals is an urgent need in more detail. Figure 3(b) shows the magnetic hysteresis curves M(H) at 5 K for applied fields up to 2 T for H//ab and for H//c, indicating the characteristic curve of type-II superconductors. There is an asymmetry between the ascending and the descending branches at H $``$ 0.1 T, which has been also observed in the magnetic hysteresis measurements on single crystals Zehetmayer et al. .

Figure 4 shows the temperature dependence of magnetization M(T) curves on warming after field cooling the sample for (a) H//ab in magnetic field up to 5 T and (b) H//c in magnetic field up to 2.5 T. The superconducting transition shifts to lower temperatures as the field increased. The superconducting transition in fields is determined by extrapolating the M(T) curve lineally and by finding the crossing point to the horizontal line extended from the normal state. From this data, Fig. 5(a) shows the upper critical field of MgB2 for applied fields H//ab and H//c. H$`{}_{}{}^{ab}{}_{c2}{}^{}`$ show a non-linear temperature dependence near Tc and then rise rapidly at lower temperatures. H$`{}_{}{}^{c}{}_{c2}{}^{}`$ increases lineally with decreasing temperature. From Fig 5(a), $`\gamma `$ = H$`{}_{}{}^{ab}{}_{c2}{}^{}`$/H$`{}_{}{}^{c}{}_{c2}{}^{}`$ is found to be temperature dependent, and it is shown in Fig 5(b). It increases from about 1 near Tc to 4.0 at 25 K. The extrapolation of H$`{}_{}{}^{ab}{}_{c2}{}^{}`$ and H$`{}_{}{}^{c}{}_{c2}{}^{}`$ lines to the zero temperature axis yields H$`{}_{}{}^{ab}{}_{c2}{}^{}`$(0)$``$13.6 T, and H$`{}_{}{}^{c}{}_{c2}{}^{}`$(0)$``$3.4 T with $`\gamma `$$``$4.0. These values are similar to the previous results obtained from magnetic measurements on powder samples Bud’ko and Canfield  or on single crystals Angst et al. (2001); Welp et al. ; Zehetmayer et al. ; Sologubenko et al. (2002), but don’t agree with the reported $`\gamma `$-values determined from resistivity measurements on crystals Lee et al. (2001); Pradhan et al. (2001); Kim et al. (2002); Xu et al. (2001); Simon et al. (2001); de Lima et al. (2001); Perkins et al.  and c-axis oriented films Patnaik et al. (2001); Jung et al. (2001a); Olsson et al. , which are around 1.1 to 3, as shown in Table 1.

The specific heat was measured by a adiabatic heat pulse method in the magnetic field of 0 and 6 T in a temperature range between 2 and 60 K. The result of the specific heat as a function of temperature is shown in figure 6. The change in the specific heat in the Tc neighborhood is inserted as an inset in Fig 6. The critical temperature Tc defined by the mid point of the jump in the specific heat is 38.5 K, and the width of the jump is about 1 K. The value $`\mathrm{\Delta }`$C(Tc)/Tc of the jump of specific heat is 2.8 mJ/K2 mol. However, the jump of the specific heat was not observed in the magnetic field of 6 T in this scale. It is important to separate electronic specific heat from the entire specific heat to know the excitation of the electron system. It is assumed that the entire specific heat is composed of the specific heat of the electron system and the lattice system, C(T) = Ce(T)+Cph(T). The specific heat of the lattice system is expressed by Cph(T) = $`\beta `$T3 within the range of the temperature which is sufficiently lower than that of the Debye temperature $`\theta `$D. The electron specific heat is assumed to be Ce(T) = $`\gamma `$T in the normal state. The plot of C(T)/T vs. T2 is shown in Fig.7. However, it is clear that the expression of C(T)/T = $`\gamma `$+$`\beta `$T2 in the normal state between 40 and 60 K in 0 T magnetic field and between 30 and 50 K in 6 T magnetic field. The higher-order term is then added in the expression to correct the specific heat of the lattice: it is approximated by Cph(T) = $`\beta `$T3 \+ $`\beta `$5T5. The electronic specific heat was separated by extrapolating it to a lower temperature region by using the specific heat of the lattice by which the specific heat of the normal state was corrected. This fitting gave the result of $`\gamma `$ = 3.51 mJ/K2 mol, $`\beta `$ = 6.76$`\times `$10-6 J/K4 mol and $`\beta `$5 = 1.08$`\times `$10-9 J/K6 mol, giving 0.8 to the jump $`\mathrm{\Delta }`$C(Tc)/$`\gamma `$Tc of the specific heat normalized by $`\gamma `$Tc, and is different from 1.43 of BCS theory. The temperature dependence of the superconducting electronic specific heat Ces(T) which had been obtained by subtracting the specific heat of the lattice from the entire specific heat of the superconducting state was shown in Fig. 8. The temperature dependence of the electronic specific heat of the superconducting state in zero magnetic field deviates strongly from the specific heat of the BCS theory as seen in Fig. 8. It is smaller than the value of the BCS theory in 20 K$``$T$``$Tc. But it is larger than the value of the BCS theory in T$``$20 K. A gradual jump of the specific heat, which extended in a wide range of temperature 20-28 K under the magnetic field of 6Tesla was observed. The critical temperature in this magnetic field agrees roughly to the one obtained by the experimental result of the upper critical magnetic field measurement Xu et al. (2001).

The entropy in the superconducting state can be obtained by using S(T) = $``$Ce(T)/TdT under the condition that the entropy of superconducting state and normal state should be equal at Tc, i.e., Ss(Tc) = Sn(Tc). The temperature dependencies of the entropy in both states are shown in Fig. 9. Furthermore, the critical magnetic field Hc(T) was obtained from the entropy of superconducting state and normal state by using the expression $``$Sn(T) - Ss(T)dT = Hc(T)2/8$`\pi `$.

In order to make the difference from the BCS theory clear, the deviation function D(t) = Hc(t)/Hc(0) - (1-t2) as shown in Fig. 10 where t = T/Tc. The BCS theory assumes the weak electron-phonon interaction, the isotropic Fermi surface and the isotropic interaction. The difference between the superconducting electronic specific heat and the one of the BCS theory shown in Figure 10 may be caused by the strong coupling effect, and/or the anisotropy of the Fermi surface and the anisotropy of the interaction. However, the effect of the electron-phonon coupling and anisotropy cause the opposite effect in the normalized jump of the specific heat $`\mathrm{\Delta }`$C(Tc)/$`\gamma `$Tc and the deviation function D(t). That is, when the coupling becomes stronger, the value of $`\mathrm{\Delta }`$C(Tc)/$`\gamma `$Tc grows more than the BCS value of 1.43, and the deviation function D(t) shifts from the BCS curve to a positive direction. On the other hand, when the anisotropy becomes , the value of $`\mathrm{\Delta }`$C(Tc)/$`\gamma `$Tc becomes smaller than the values of BCS, and D(t) is changed in a negative direction Clem (1966); Padamsee et al. (1973); Gubser (1972). Value 0.8 of the jump of the normalized specific heat was smaller than the value of BCS and show the deviation function D(t) in Fig. 10 which appeared in more negative direction than the BCS curve.

According to the results shown above the superconducting state of MgB2 exhibits rather strong anisotropy of order 4 at low temperature. This result agrees with the result of the specific heat measurement in other groups Bouquet et al. (2001). The experimental result predicting the existence of two gaps has been reported in the result of tunneling microscopy Giubileo et al. (2001). Models of the two-zone or the multi-zone where the anisotropy is treated by dividing the Fermi surface, when the anisotropy of both the Fermi surface and the coupling becomes stronger, might be a good model. The anisotropy effect in the framework of the two-zone model was discussed Entel (1976). In that case, the value of the energy gap is different in each zone. Therefore, the specific heat would have the jump at a different temperature to which the energy gap of each zone opens. Though the temperature dependency of specific heat changes largely by the inter-zone scattering of conduction electrons, it differs largely from specific heat of the single-zone (single-band) isotropic superconductor. Part of the large electronic specific heat Ces at the low temperature in Fig. 8 depends on the existence of a small energy gap it to be possible to excite even at the low temperature.

In summary, we reported on the results of measurement and the analysis of the specific heat of polycrystalline MgB2 and the magnetic properties of single crystalline MgB2. The behavior of the superconducting electronic specific heat and the deviation function indicate that the superconducting state of this MgB2 is a strong anisotropy superconducting state, which is different from the BCS theory. From the magnetization measurement on single crystals, the upper critical field anisotropy ratio $`\gamma `$ = H$`{}_{}{}^{ab}{}_{c2}{}^{}`$/H$`{}_{}{}^{c}{}_{c2}{}^{}`$ is found to be increased from about 1 near Tc to 4.0 at 25 K.

We would like to thank K. Yamawaki, K. Noda, K. Ishikawa, H. Saito, Y. Takano, and K. Ohshima for useful discussions.


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# Intermediate Element Abundances in Galaxy Clusters

## 1. Introduction

The intra-cluster medium of galaxy clusters is the repository of all the metals produced by the stars in member galaxies. The determination of the elemental abundances in clusters provides an integrated measurement of metal production throughout the history of the cluster.

The measurement of elemental abundances in clusters is in many ways more straightforward than in other objects. Clusters are optically thin to X-rays and the spectra do not suffer from the complicating effects of radiative transport and dust common in photospheric measurements and galactic H II regions.

Compilations of X-ray cluster abundances exist (White 2000), but only for the iron-dominated overall metal abundance in clusters. Our compilation is the first large catalog of intermediate element abundances in clusters able to differentiate between several of the $`\alpha `$ elements (Si, S, Ar, Ca), and the iron peak elements (Fe, Ni) observable by X-ray instruments. The results from this analysis are average elemental abundances from ensembles of clusters with similar properties. They provide a more general view in contrast with detailed spatially resolved abundance measurements for individual clusters from Chandra and XMM.

## 2. Data Sample and Reduction

We use the cluster sample of Horner et al. (ApJS submitted). All of the cluster observations ($`300`$) in the archives of the ASCA X-ray satellite were homogeneously reduced and fit to a MEKAL plasma model with galactic absorption to obtain the cluster temperature and metal abundance.

Individual cluster observations with ASCA do not have enough signal to noise to allow a determination of the intermediate cluster abundances. In order to improve the signal and determine the individual element abundances, we stacked together single cluster observations with similar properties. The individual cluster observations were divided into 22 bins based on their temperature and iron abundance: There are eleven 1 keV wide bins from 0 to 11 keV, and each bin is equally split into a low Fe abundance group and a high Fe abundance group. There are 218 clusters in our sample. We exclude clusters with more than 40 thousand counts in order not to unduly bias the results in a single bin. All of the clusters in a bin (typically 8 – 20) are jointly refit to a single VMEKAL model with the same set of abundances for all the clusters in each bin. The solar abundances of the elements we use are given in Grevesse & Sauval (1998). The results from the high Fe bin and the low Fe bin are combined to give a single data point for each 1 keV temperature bin. We fit for Fe, S, Si, Ca, Ar, and Ni separately, and for Ne and Mg tied together.

In order to assess the effects that a possible systematic error in the ASCA calibration might have on our abundance determinations, we carefully examined the residuals from a very long observation of the quasar 3c273. 3c273 and sources in its class are known for featureless powerlaw spectra, allowing us to assume that any features left after fitting can be attributed to calibration errors in the response matrix. We reduced the ASCA 3c273 data the same way the cluster data was reduced, and fit the quasar with an absorbed power law model. We then took the residuals from the fit and applied them to the cluster data in order to correct for any response matrix errors, a sort of spectral flat-fielding. We then refit the clusters with the corrected spectra. The resulting abundances are identical to the original abundances within the statistical errors, showing that response matrix problems cannot be the source of significant systematic errors in the abundance determinations.

## 3. Results

In Figure 1 we compare our silicon and sulfur cluster X-ray results to optical data from stars given in Timmes, Woosley, & Weaver (1995). Our main results are given graphically in Figure 2.

The most striking result is that the several $`\alpha `$ elements do not track each other consistently and have very different overall abundances. Figure 2 shows that calcium and argon are not detected, and have statistically significant upper limits, while silicon and sulfur range from about 0.1 to 0.8 solar. The abundances for neon and magnesium are not considered well determined because the main K-shell spectral lines for these elements fall in the middle of the numerous lines from the L-shell of iron, confusing the analysis. Also very perplexing is the fact that silicon rises with increasing temperature, while sulfur falls. All of these elements belong to the elemental family formed by adding $`\alpha `$ particles to oxygen, and are expected to have similar abundances as a result of their similar formation processes.

We have attempted to determine the supernovae (SN) fraction capable of producing the observed metals in clusters by comparing the Si/Fe and S/Fe ratios from theoretical yields for Type Ia and Type II SN given by the THN-40 and W7 models to our observed data. Figure 3

shows the SN ratio derived from our data for silicon and sulfur and the theoretical yields. Even at the same mass scale, the Type I to Type II ratio determined by the elemental ratios depends on the choice of elements used. This suggests that the supernovae models need refinement, that we need to consider mechanisms for distributing the metals within the ICM, or both. However, it can be said that low mass clusters have a higher proportion of their iron from Type Ia SN, and that high mass clusters have most of their iron from Type IIs. This supports the hypothesis that low mass groups do not have a large enough gravitational potential to hold onto the energetic products of Type II SN.

Thanks go to Mike Loewenstein for useful discussions and access to his collection of SN yields.


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# Growing Correlation Length on Cooling Below the Onset of Caging in a Simulated Glass-Forming Liquid

(June $`18`$, $`2002`$ )

## Abstract

We present a calculation of a fourth-order, time-dependent density correlation function that measures higher-order spatiotemporall correlations of the density of a liquid. From molecular dynamics simulations of a glass-forming Lennard-Jones liquid, we find that the characteristic length scale of this function has a maximum as a function of time which increases steadily beyond the characteristic length of the static pair correlation function $`g(r)`$ in the temperature range approaching the mode coupling temperature from above.

Relaxation in liquids near their glass transition involves the correlated motion of groups of neighboring particles sillreview ; edigerreview ; scg . This correlated motion results in spatially heterogeneous dynamics, which becomes increasingly heterogeneous as the liquid is cooled. Much remains to be understood regarding the nature of this heterogeneity, and how to best measure and quantify it. The traditional two-point, time-dependent, van Hove density correlation function $`G(r,t)`$, provides information about the transient “caging” of particles on cooling gotze , but does not provide local information about correlated motion and dynamical heterogeneity. In particular, the static correlation length associated with two-point density fluctuations remains relatively constant upon cooling grest ; lmnpst\_wiltzius . Instead, other correlation functions, which involve, e.g., spatial correlations of the displacements of particles in the liquid, and other measures of correlated motion, have been used to demonstrate the heterogeneous nature of the liquid dynamics in molecular dynamics (MD) simulations kdppg-gssg ; domh-sim-l . These “measures” are readily accessible in colloidal suspensions, where microscopy provides detailed information on particle trajectories similar to the information obtained from MD simulations. Indeed, such experiments have confirmed simulation predictions of increasingly heterogeneous dynamics near the glass transition kegel-weeks .

In this paper, we evaluate a fourth-order, time-dependent density correlation function $`g_4(r,t)`$ that is more sensitive to spatially heterogeneous dynamics than $`G(r,t)`$. This four-point function was first investigated in supercooled liquids by Dasgupta et al. dasgupta91 , but they did not detect a growing correlation length in their simulations. Recently, it was shown dfpg ; gns  that it is possible to define a generalized, time-dependent susceptibility $`\chi _4(t)`$ which (i) is proportional to the volume integral of $`g_4(r,t)`$ in the same way that the isothermal compressibility is related to the volume integral of the static pair correlation function hansen-mcdonald , (ii) is non-zero in the caging regime, and (iii) increases with decreasing $`T`$. While this indirectly suggests the presence of a growing correlation length, neither $`g_4(r,t)`$ nor its range $`\xi _4(t)`$ was calculated in those works. Here we calculate $`g_4(r,t)`$ in a simulation of $`8000`$ Lennard-Jones (LJ) particles, and show that $`\xi _4(t)`$ grows slowly but steadily beyond the correlation length $`\xi `$ of the static pair correlation function $`g(r)`$ as temperature $`T`$ is decreased from the onset of caging towards the mode coupling temperature $`T_{\mathrm{MCT}}`$ gotze .

We first briefly review the general theoretical framework, some of which was previously discussed in Refs. dfpg ; gns ; Overlaps , and extend it to obtain a form for $`g_4(r,t)`$ suitable for calculation in our simulations. Consider a liquid of $`N`$ particles occupying a volume $`V`$, with density $`\rho (\text{r},t)=_{i=1}^N\delta (\text{r}\text{r}_i(t))`$. Extending an idea originally proposed for spin glasses parisi-spin-g , one may construct a time-dependent ‘order parameter’ that compares the liquid configuration at two different times dfpg ; gns ; Overlaps :

$`Q(t)={\displaystyle 𝑑\text{r}_1𝑑\text{r}_2\rho (\text{r}_1,0)\rho (\text{r}_2,t)w(|\text{r}_1\text{r}_2|)}={\displaystyle \underset{i=1}{\overset{N}{}}}{\displaystyle \underset{j=1}{\overset{N}{}}}w(|\text{r}_i(0)\text{r}_j(t)|).`$ (1)
Here, $`\text{r}_i`$ in the second equality refers to the position of particle $`i`$, and $`w(|\text{r}_i\text{r}_j|)`$ is an “overlap” function which is unity for $`|\text{r}_i\text{r}_j|a`$ and zero otherwise, where the parameter $`a`$ is associated with the typical vibrational amplitude of the particlesdfpg ; gns . For the present work, we take $`a=0.3`$ particle diameters as in Refs. dfpg ; gns , since this value maximizes the effect studied here lssng . As defined, $`Q(t)`$ is the number of “overlapping” particles when configurations of the system at $`t=0`$ and at a later time $`t`$ are compared; that is, $`Q(t)`$ counts the number of particles that either remain within a distance $`a`$ of their original position, or are replaced (within a distance $`a`$) by another particle in an interval $`t`$.

The fluctuations in $`Q(t)`$ are described by a generalized susceptibility

$`\chi _4(t)={\displaystyle \frac{\beta V}{N^2}}\left(Q^2(t)Q(t)^2\right),`$ (2)
where $`\beta =1/k_BT`$, $`k_B`$ is Boltzmann’s constant, and $`\mathrm{}`$ indicates an ensemble average as in Ref. gns . Note that at very early times, when $`Q(t)=N`$ because no particle has yet moved beyond a distance $`a`$, $`\chi _4(t)`$ is identical to the isothermal compressibility $`\kappa _T`$ hes . Substituting Eq. (1) into Eq. (2), we obtain

$`\chi _4(t)={\displaystyle \frac{\beta V}{N^2}}{\displaystyle 𝑑\text{r}_1𝑑\text{r}_2𝑑\text{r}_3𝑑\text{r}_4G_4(\text{r}_1,\text{r}_2,\text{r}_3,\text{r}_4,t)},`$ (3)
where

$`G_4(\text{r}_1,\text{r}_2,\text{r}_3,\text{r}_4,t)`$ $`=`$ $`\rho (\text{r}_1,0)\rho (\text{r}_2,t)w(|\text{r}_1\text{r}_2|)\rho (\text{r}_3,0)\rho (\text{r}_4,t)w(|\text{r}_3\text{r}_4|)`$ (4)
$``$ $`\rho (\text{r}_1,0)\rho (\text{r}_2,t)w(|\text{r}_1\text{r}_2|)\rho (\text{r}_3,0)\rho (\text{r}_4,t)w(|\text{r}_3\text{r}_4|).`$
As written, $`G_4`$ is a function of four spatial and two temporal coordinates, constrained in a particular way by the overlap functions. To investigate the behavior of $`G_4`$, we consider a function $`g_4(r,t)`$ such that $`\chi _4(t)=\beta 𝑑𝐫g_4(r,t)`$. We integrate first over $`\text{r}_2`$ and $`\text{r}_4`$ in Eq. (3), define $`\text{r}\text{r}_3\text{r}_1`$, and then integrate over $`\text{r}_3`$ to obtain

$`g_4(r,t)={\displaystyle \frac{1}{N\rho }}{\displaystyle \underset{ijkl}{}}\delta (\text{r}\text{r}_k(0)+\text{r}_i(0))w(|\text{r}_i(0)\text{r}_j(t)|)w(|\text{r}_k(0)\text{r}_l(t)|){\displaystyle \frac{Q(t)}{N}}^2`$ (5)
We investigate the behavior of $`g_4(r,t)`$, which is the angular averaged function of a single variable r. With the above choice of integration variables, $`g_4(r,t)`$ describes spatial correlations between overlapping particles at the initial time (using information at time $`t`$ to label the overlapping particles). The first term in $`g_4(r,t)`$ is a pair correlation function restricted to the subset of overlapping particles, $`g_4^{\mathrm{ol}}(r,t)`$. The second term represents the “bulk” probability of any two particles overlapping. We can rewrite $`g_4(r,t)`$ as

$`g_4(r,t)`$ $`=`$ $`g_4^{\mathrm{ol}}(r,t){\displaystyle \frac{Q(t)}{N}}^2={\displaystyle \frac{Q(t)}{N}}^2\left[{\displaystyle \frac{g_4^{\mathrm{ol}}(r,t)}{\frac{Q(t)}{N}^2}}1\right]`$ (6)
$``$ $`{\displaystyle \frac{Q(t)}{N}}^2g_4^{}(r,t).`$
Since $`\frac{Q(t)}{N}`$ is a function of time, information about spatial correlations is contained in $`g_4^{}(r,t)`$, which we investigate in the rest of the paper. In comparing $`g_4(r,t)`$ with other correlation functions used to study glass-forming liquids, we note that neutron scattering studies, such as those by Colmenero and Richter and coworkers on polymer systems arbe , measure at most two-point spatiotemporal density correlation functions. $`4`$-D NMR methods used to probe dynamical heterogeneity measure multiple time correlation functions spiess-schmidt-rohr . In contrast to those, $`g_4(r,t)`$ contains additional, higher order spatiotemporal information.

To evaluate $`g_4^{}(r,t)`$, we perform MD simulations of a model LJ glass-forming liquid. The system is a three-dimensional (50:50) binary mixture of $`8000`$ particles interacting via LJ interaction parameters gns ; units . We simulate eight state points in the microcanonical ensemble at fixed density $`\rho =1.29`$, in a temperature range $`0.592.0`$; we estimate $`T_{\mathrm{MCT}}=0.57\pm 0.02`$ and the Vogel-Fulcher temperature $`T_0=0.48\pm 0.02`$. The error bars are confidence intervals obtained as a result of fitting $`\tau _\alpha (T)`$ to a power law and exponential form, respectively. The onset of caging and non-exponential relaxation of the intermediate scattering function occur at $`T_{\mathrm{cage}}1.0`$. Our simulations thus span a range that includes the onset of caging and the initial slowing down of the liquid approaching $`T_{\mathrm{MCT}}`$. The isochore along which the simulations are performed was chosen to reproduce simulations of a smaller system size performed earlier, which showed (i) that this model exhibits spatially heterogeneous dynamicsgns , and (ii) that transitions between inherent structures close to $`T_{\mathrm{MCT}}`$ occur through the collective, quasi-one-dimensional motion of strings of particles ssdg . All data evaluated in the present work are in thermodynamic equilibrium above the glass transition temperature.

We plot $`g_4^{}(r,t)`$ for several $`t`$ at our second coldest temperature $`T=0.60`$ in Figs. 1(a) and (b). The positions of the peaks in $`g_4^{}(r,t)`$ are identical to the positions of the peaks in $`g(r)`$ (not shown). We confirm that $`g_4^{}(r,t)=g(r)1`$ in the ballistic and diffusive regime. Note that in the diffusive regime $`g_4^{\mathrm{ol}}(r,t)`$ is the pair correlation function of the random overlaps normalized by $`\frac{Q(t)}{N}^2`$ to yield $`g(r)`$. We plot $`\chi _4(t)`$ and $`\frac{Q(t)}{N}`$ at $`T=0.60`$ in Fig. 1(c); as found in Refs. dfpg ; gns , $`\chi _4(t)`$ has a maximum at an intermediate time $`t_4^{}`$. Refs. dfpg ; gns  showed that this maximum increases and shifts to longer time as $`T`$ decreases toward $`T_{\mathrm{MCT}}`$, and we further find that $`t_4^{}`$ is in the $`\alpha `$-relaxation regime at each $`T`$. $`g_4^{}(r,t)`$ deviates from $`g(r)1`$ when $`\frac{Q(t)}{N}`$ deviates from unity and $`\chi _4(t)`$ becomes non-zerogrand . The amplitude and range of $`g_4^{}(r,t)`$ increase with increasing $`t`$ until a time $`t_4^{}`$. At $`t_4^{}`$, $`g_4^{}(r,t_4^{})`$ (indicated by the solid curve in Figs. 1(a,b)) exhibits a long tail which decreases slowly to zero with increasing distance. For $`t`$ greater than $`t_4^{}`$, the amplitude and range of $`g_4^{}(r,t)`$ decrease, and $`g_4^{}(r,t)=g(r)1`$ when $`\chi _4(t)`$ decays to zero (not shown). The positions of the peaks in $`g_4^{}(r,t)`$ do not appear to change with decreasing $`T`$.

Fig. 2 shows the $`T`$ dependence of $`g_4^{}(r,t)`$ at the peak characteristic time $`t_4^{}`$ when the correlations at each $`T`$ are most pronounced, as measured by $`\chi _4(t)`$. The inset of Fig. 2 shows the “four-point” structure factor $`S_4^{}(q,t_4^{})=\rho 𝑑\text{r}g_4^{}(r,t_4^{})\mathrm{sin}(qr)/qr`$, and static structure factor $`S(q)1=\rho 𝑑\text{r}[g(r)1]\mathrm{sin}(qr)/qr`$. We find that while $`S(q)`$ shows no change at small $`q`$, $`S_4(q,t_4^{})`$ develops a peak at small q that grows with decreasing $`T`$, indicating a growing range of correlations.

Fig. 3 provides a close-up of the behavior of $`g_4^{}(r,t_4^{})`$ for $`1.7<r<7`$, for several values of $`T`$. To extract a value for $`\xi _4(t)`$, we fit peaks of $`g_4^{}(r,t)`$ in the range shown to the exponential function $`y(r)=a\mathrm{exp}(\mathrm{r}/\xi _4(\mathrm{t}))`$. We refer to this method as an “envelope fit”. The time dependence of $`\xi _4(t)`$ obtained from this fit is plotted for several state points in Fig. 4. We see that the qualitative behavior of $`\xi _4(t)`$ is similar to that of $`\chi _4(t)`$: $`\xi _4(t)`$ has a maximum in time, and as $`T`$ decreases, the amplitude and time of this maximum increase.

The length scale $`\xi _4(t)`$ characterizes the typical distance over which “overlapping” particles are spatially correlated, and includes contributions from the static two-point density correlations. At temperatures above the onset of caging, where the dynamics is everywhere homogeneous, $`\xi _4(t_4^{})`$ and $`\xi `$ coincide. Below the onset of caging, $`\xi _4(t_4^{})`$ begins to grow larger than $`\xi `$; over the limited $`T`$-range of our simulations, we find that $`\xi _4(t)`$ increases from $`0.8\pm 0.1`$ particle diameters above $`T_{\mathrm{cage}}`$ to $`1.5\pm 0.1`$ particle diameters within $`5\%`$ of $`T_{\mathrm{MCT}}`$ (Fig. 4 inset). In contrast, we find that $`\xi `$, which is coincident with $`\xi _4(t)`$ at short times when $`\frac{Q(t)}{N}=1`$, changes less, from $`0.8\pm 0.1`$ to $`1.1\pm 0.1`$ particle diameters. Thus, over the $`T`$-range studied, the characteristic distance over which particle motion is most correlated grows to exceed the static correlation length. While we cannot reliably predict the behavior of $`\xi _4(t_4^{})`$ at lower $`T`$, we find no tendency for slowing down of its growth, unlike the low-$`T`$ behavior of $`\xi `$ which is known to remain finite and small. We do observe a slight depression of $`\xi _4(t)`$ and $`\chi _4(t)`$ at our lowest $`T=0.59`$ (not shown), but we speculate this may be due to finite size effects, which we will explore in detail in a later publication.

The relatively small but growing correlation length calculated here from the four-point spatiotemporal density correlation function should be contrasted with that characterizing the size of highly mobile regions within the fluid kdppg-gssg . That length was shown to grow much more rapidly on cooling, approaching the size of the simulation box close to $`T_{\mathrm{MCT}}`$. Interestingly, whereas the correlation length of highly mobile regions was found to be largest on a time scale in the $`\beta `$-relaxation regime, the length calculated in the present paper is largest in the $`\alpha `$-regime. We note that $`g_4(r,t)`$ is dominated by “caged” particles, and thus $`\xi _4(t)`$ may be related to length scales calculated in Ref. mountain-das . The relationship of the different length scales characterizing dynamical heterogeneity will be explored in a subsequent publication.