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# 1 Introduction

## 1 Introduction

Observations of the cosmic microwave background, the dynamics of galaxies and the gravitational lensing of remote astronomical sources such as quasars imply that 99% of the material in the universe is dark matter.1 Of this, a significant fraction appears to be due to the equivalent density of the “vacuum”. This in general relativity is measured by $`\mathrm{\Lambda }c^2\mathrm{}8\pi G`$ where $`\mathrm{\Lambda }`$ is the cosmological constant, $`c`$ is the speed of light and $`G`$ is the gravitational constant.2 The size of the first parameter is $`\mathrm{\Lambda }3\times 10^{56}`$ cm-2 approximately. 3,4 (Equivalently, the observed universe has an intrinsic length scale of order 1028 cm, or an age of order 1010 years, with a vacuum density of order 10-29 g cm-3.) It is now widely believed that the cosmological constant of general relativity is a parameter which is derived from the reduction to 4D of higher-dimensional theories whose motivation is to unify gravity with the interactions of particle physics.2 These include 10D supersymmetry, 11D supergravity and 26D string theory. They should provide a natural place for the quantum of action as measured by Planck’s constant $`h`$. The basic extension of 4D Einstein theory and the low-energy limit of higher-D theories is the modern incarnation of (non-compact) 5D Kaluza-Klein theory. This has been intensively studied recently, under the names induced-matter theory5,6 and membrane theory.7,8 Both admit a fifth force which may be relevant to the interactions of particles9,10 and both allow us to view massive particles in spacetime as massless or photon-like in the larger manifold 11,12 (i.e., timelike 4D paths may be viewed as 5D null geodesics). Also, the field equations of both versions of 5D relativity have recently been shown to be equivalent13. In regard to comparison of the 5D field equations with observations, Campbell’s theorem guarantees an embedding of the 4D Einstein equations and their Newtonian limit14, and an explicit calculation shows that the classical tests of relativity are satisfied15. In comparison with cosmological data, Campbell’s theorem means that the standard models are recovered, and there are explicit 5D solutions which represent the present universe2,16 as well as the early universe with inflation2,17 and an effective cosmological constant.

These results mean that we are now in a position to take a fresh look at the constants $`c`$, $`G`$, $`h`$ and $`\mathrm{\Lambda }`$. In what follows, we will do this first in a generic sense, using only dimensional analysis; and then we will collect some technical results from 5D relativity to give a more specific account. Both approaches will be seen to imply that mass is quantized at the level of approximately $`2\times 10^{65}`$g.

## 2 Cosmological Constant and Mass Scales

In this section, we will use the fundamental parameters and then a more detailed analysis to show that the cosmological constant implies two distinct mass scales. Of these, one is a minimum and so defines a quantum of mass. Some of what follows may be familiar, but in addressing such a fundamental issue we wish to ensure that the traditional approach and the new one are compatible.

Dimensional analysis is an elementary group-theoretic technique18-22. It is related to the fact that the equations of physics are homogeneous in their physical dimensions, which implies that they can be written in terms of dimensionless quantities if we so wish (this is the basis of modelling theory). The technique involves the ability to transform quantities of different physical types to ones of the same physical dimensions using the constants (this is the basis of using $`x^0ct`$ to transform the time to a length coordinate in relativity). The technique also implies the freedom to choose units, which in mechanics means fiducial values for the base physical dimensions $`M`$, $`L`$, $`T`$ of mass, length and time (this is the basis of the convenient choice $`c=1`$, $`G=1`$ in relativity). However, dimensional analysis is a generic technique, without detailed knowledge of the underlying theory to which it is applied (which is why it fails to determine dimensionless factors such as integers and $`\pi `$). Also, it is problematic in application when the constants have physical dimensions which “overlap” or are degenerate21. This is the case presently being encountered in cosmology with the recognition of $`\mathrm{\Lambda }`$ as a fundamental constant. To illustrate what is involved here, we simply have to realize that from the 4 constants $`c`$, $`G`$, $`h`$ and $`\mathrm{\Lambda }`$ we can form two different masses

$$m_P\left(h\mathrm{}c\right)\left(\mathrm{\Lambda }\mathrm{}3\right)^{1/2}2\times 10^{65}\text{}$$
(1)
$$m_E\left(c^2\mathrm{}G\right)\left(3\mathrm{}\mathrm{\Lambda }\right)^{1/2}1\times 10^{56}g.$$
(2)
Here the two masses are relevant to quantum and gravitational situations, and so may be designated by the names Planck and Einstein respectively. \[To avoid confusion, it can be mentioned that the mass $`m_{PE}\left(hc\mathrm{}G\right)^{1/2}5\times 10^5`$ g which is sometimes called the Planck mass does not involve $`\mathrm{\Lambda }`$ and mixes $`h`$ and $`G`$. From the viewpoint of higher-dimensional field theory as outlined below, this is equivalent to mixing gauges and is ill-defined, possibly explaining why this mass is not manifested in nature20.\] The mass (2) is straightforward to interpret: it is the mass of the observable part of the universe, equivalent to 1080 baryons of 10-24 g each. The mass (1) is more difficult to interpret: it is the mass of a quantum perturbation in a spacetime with very small local curvature, measured by the astrophysical value of $`\mathrm{\Lambda }`$ as opposed to the one sometimes inferred from the zero-point or vacuum fields of particle interactions. We are fully cognizant of this mismatch, which is commonly called the cosmological-constant problem 1,22-26. \[Its essence is that if one believes $`m_{PE}`$ to be a physical mass scale then $`\mathrm{\Lambda }`$ in (1) has to be larger than that in (2) by 10120 or so.\] However, in our approach the cosmological-constant problem becomes moot, because even if $`\mathrm{\Lambda }`$ were larger in localized regions of space2 or in the early universe4, its astrophysical value is still a minimum and so the mass (1) is still the smallest one possible.

Higher-dimensional field theory provides not only a rationale for the $`\mathrm{\Lambda }`$ we measure in spacetime but also an account of 4D dynamics (based on solutions of the field equations and the equations of motion). In the basic 5D theory, the “separation” (squared) between two nearby points is given by the line element $`dS^2=g_{AB}dx^Adx^B`$, which contains that of general relativity $`ds^2=g_{\alpha \beta }dx^\alpha dx^\beta `$. (Here $`A,B=0,123,4`$ and $`\alpha ,\beta =0,123`$ for coordinates $`x^0=ct`$, $`x^{123}=xyz`$ and $`x^4=l`$. There is a summation over indices repeated in the metric tensor and the coordinate elements.) For the induced-matter version of the theory most work has been done using the canonical form of the metric6, while for the membrane version most has been done using the warp form of the metric7. As noted above, the two versions of 5D relativity are mathematically equivalent at a general level. However, the results may not be physically equivalent, because both approaches depend on a choice of coordinates or gauge. \[This is because the 5D group of transformations $`x^A\overline{x}^A\left(x^B\right)`$ is wider than the 4D group $`x^\alpha \overline{x}^\alpha \left(x^\beta \right)`$, so spacetime physics can change under an $`l`$-dependent change of gauge: see refs. 2, 11, 20.\] With respect to this and a wish to understand the masses (1), (2) noted above, it is instructive to introduce a new gauge. We call this the Planck gauge. And for reasons which will become apparent, we rename the canonical frame the Einstein gauge. The two are specified respectively by

$$dS^2=\left(L\mathrm{}l_P\right)^2ds^2\left(L\mathrm{}l_P\right)^4dl_P^2$$
(3)
$$dS^2=\left(l_E\mathrm{}L\right)^2ds^2dl_E^2.$$
(4)
Here $`L`$ is a constant length introduced to give consistency of physical dimensions. However, it turns out to have great relevance to our present discussion, because a reduction of the field equations in 5D to their counterparts in 4D (which include Einstein’s equations) shows that $`L`$ is related to the cosmological constant via $`\mathrm{\Lambda }=3\mathrm{}L^2`$ (see refs. 2, 6, 17, 23). Thus cosmological data imply $`L1\times 10^{28}`$ cm. The extra coordinates $`l_P`$, $`l_E`$ in (3), (4) may be shown by another reduction of the equations of motion to be related to the Compton wavelength and Schwarzschild radius of a test particle of mass $`m`$ via $`l_P=h\mathrm{}mc`$ and $`l_E=Gm\mathrm{}c^2`$ (see refs. 2, 20, 27; this can be appreciated directly by noting that with these identifications, the first parts of the elements of the 5D actions specified by $`dS`$ involve the elements of the 4D action $`mcds`$ specified by the proper time $`ds`$). The two gauges just stated are related by the simple coordinate transformation $`l_E=L^2\mathrm{}l_P`$, which can be used to go between them. They are not arbitrary, of course, but chosen with care. They lead to dramatic simplifications in the underlying field equations and equations of motion, and represent the most convenient way to embed the physics of 4D spacetime in a 5D manifold.

To illustrate the physics inherent in (3) and (4), let us recall that particles travelling on paths in 4D with $`ds^20`$ can be regarded as travelling on null geodesics in 5D with $`dS^2=0^{11,12}`$. The last statement means that, in some sense, particles are in causal contact in 5D. (They are analogous to photons in 4D, which can be viewed as connecting events which are separated in ordinary 3D space.) This condition with (3) means that the latter can be rewritten and integrated to yield

$$d\left(L\mathrm{}l_P\right)=\left(1\mathrm{}h\right)mc𝑑s.$$
(5)
Here we know that the conventional action is quantized and equal to $`nh`$ where $`n`$ is an integer. Thus $`L\mathrm{}l_P=n`$. This says that the Compton wavelength of the particle cannot take on any value, but is restricted by the typical dimension of the (in general curved) spacetime in which it exists. Putting back the relevant parameters, the last relation says that $`m=\left(nh\mathrm{}c\right)\left(\mathrm{\Lambda }\mathrm{}3\right)^{1\mathrm{}2}`$. For the groundstate with $`n=1`$, there is a minimum mass $`m_P=\left(h\mathrm{}c\right)\left(\mathrm{\Lambda }\mathrm{}3\right)^{1\mathrm{}2}2\times 10^{65}`$ g. This is the same as (1) above.

A similar procedure to that of the preceding paragraph can be followed for the Einstein gauge (4). However, a notable difference occurs in that the relation analogous to (5) is now

$$\left(L\mathrm{}l_E\right)𝑑l_E=𝑑s.$$
(6)
Here we do not have any evidence that the line element by itself is quantized, so the discreteness which is natural for the Planck gauge does not carry over to the Einstein gauge. However, in the Planck gauge the condition $`L\mathrm{}l=n`$ could have been used to reverse the argument and deduce the quantization of the action from the quantization of the fifth dimension, implying that the latter may be the fundamental assumption. Let us take this in the form $`L\mathrm{}l_E=n`$. \[This by (6) then implies $`dl\mathrm{}ds=1\mathrm{}n`$, which also by (5) holds in the Planck gauge. The velocity in the fifth dimension is related to electric charge in certain approaches to 5D relativity, including the early one of Klein2.\] Then putting back the relevant parameters, we obtain $`m_E=\left(c^2\mathrm{}nG\right)\left(3\mathrm{}\mathrm{\Lambda }\right)^{1\mathrm{}2}`$. For the groundstate with $`n=1`$, there is a maximum mass $`m_E=\left(c^2\mathrm{}G\right)\left(3\mathrm{}\mathrm{\Lambda }\right)^{1\mathrm{}2}1\times 10^{56}`$ g. This is the same as (2) above.

In summary, astrophysical data indicate that we should add the cosmological constant $`\mathrm{\Lambda }`$ to the suite of fundamental physical parameters, which implies a mass (1) related to Plank’s constant of approximately $`2\times 10^{65}`$ g and a mass (2) related to the gravitational constant of approximately $`1\times 10^{56}`$ g. Both can be understood at a deeper level if the world has more than the 4 dimensions of spacetime. In the prototypical 5D theory, $`\mathrm{\Lambda }`$ is related to a length which scales the $`\left(4+1\right)`$ parts of the manifold. The latter can most conveniently be described by the Planck gauge (3) and Einstein gauge (4). These for null 5D paths lead to relations (5) and (6), which imply that mass is quantized.

## 3 Discussion

Our main result, that there is a minimum mass of approximately $`2\times 10^{65}`$ g, raises many questions of both a theoretical and practical nature. For example, if particles of this mass are involved in interactions, the range of the latter would be large but finite. The noted mass is tiny, even by the standards of particle physics. This explains why mass is apparently unquantized at the levels we have been able to examine, but also means that a direct test involving current accelerators is impractical. However, the existence of this quantum rests on the assumption that paths in 5D are null, and this may provide an indirect test of the approach. It is already known that the photons of the cosmic microwave background have the same temperature to an accuracy of 1 part in $`10^5`$, even though according to standard models the parts of the universe where they originated were out of (4D) causal contact at early times. The conventional way to explain this is, of course, via inflation (an early period of rapid expansion). But it is not clear if this also explains the uniformity of the properties of massive particles as revealed by the spectroscopy of remote astronomical sources such as quasars. An alternative view, which needs analysis, is that the universe in 4D appears uniform because all of its constituents are in causal contact in 5 (or more) dimensions. A related route to testing the approach outlined above involves work in the laboratory. The classical double-slit experiment, and others like it which show quantum interference, should be revisited, to see if the apparently baffling behaviour of electrons in ordinary space is due to the fact that they are in causal contact in higher dimensions.

Acknowledgements

Thanks for comments go to B. Mashhoon and other members of the S.T.M. consortium. This work was supported by N.S.E.R.C.

References

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# Combined Long and Short Timescale X-ray Variability of NGC 4051 with RXTE and XMM-Newton

## 1 INTRODUCTION

Early observations with EXOSAT, coupled with some archival data, indicated a similarity between the powerspectral densities (PSDs) of AGN and galactic black hole X-ray binary systems (GBHs). Both types of PSD were steep at high frequencies and flattened, below a break or ‘knee’ frequency . Early indications were that the break timescale scaled with black hole mass but the long timescale (weeks - years) X-ray lightcurves of AGN were not of adequate quality to properly determine the break timescales. However since the launch of the Rossi X-ray Timing Explorer (RXTE; ) in December 1995 we have been able to obtain excellent long timescale AGN lightcurves, and PSDs, and evidence is building for a correlation between black hole mass and break timescale (eg ).

GBHs, however, are found in at least two states: the low flux, hard spectrum (‘low’) state and the high flux, soft spectrum (‘high’) state (eg ). The PSDs of these two states are different. At high frequencies both PSDs have slopes of $`2.5`$. Below a break frequency ($`\nu _B3`$Hz for the low state and $`15`$Hz for the high state) the PSDs both flatten to a slope of -1. In the high state there is no other observable slope change but in the low state the PSD flattens further (below $`\nu 0.3`$Hz) to a slope of zero. It had been thought, based on the similarity of their energy spectra, that AGN were the analogues of GBHs in their low state. However, by combining RXTE and XMM-Newton observations, we show that NGC4051 is the analogue of a high state GBH. The PSD we present of NGC4051 is the best PSD yet produced for an AGN. In this paper we consider the implications of our result for the understanding of the similarity between AGN and GBHs. We also examine the variation, with energy, of the high frequency PSD slope and the coherence of the X-ray emission, and draw conclusions regarding the geometry of the emitting region and the origin of theblack holemass/break timescale relationship.

## 2 OBSERVATIONS

In Fig. 1 we present all of the short ($``$1 ks duration) monitoring observations of NGC 4051 which have been carried out with the proportional counter array (PCA, ) on RXTE from 1996 until 2002 inclusive. In Fig. 2 we present the full-band XMM-Newton lightcurve obtained from a continuous observation over the 16th and 17th May 2001. The lightcurve is the sum of data from the PN and MOS detectors. We refer readers to  for details of the analysis of the RXTE and XMM-Newton data.

## 3 POWERSPECTRAL ANALYSIS

### 3.1 Combined RXTE and XMM-Newton PSD

Powerspectral analysis of the continuous XMM-Newton lightcurves is straighforward but analysis of the RXTE lightcurves is more difficult as they consist of many short observations with a variety of sampling patterns in order to cover different Fourier periods. Since early 2000 we have had observations approximately once every 2 days, and we have had a period (mid 2000) of 2 months where we observed every 6 hours. However prior to 2000 the observations were less frequent. To cope with the distortions which the sampling pattern introduces into the PSD, we employ a simulation-based modelling technique . We are able to incorporate the XMM-Newton observations into our modelling. We again refer to  for details. Below (Section 3.2) we show that $`\nu _B`$ is independent of energy and so here we use the 0.1-2 keV XMM-Newton data which shows the break most clearly.

A simple powerlaw, although a reasonable fit to the low frequency RXTE PSD on its own, is a very poor fit to the combined RXTE and XMM-Newton PSD. The best fit (Fig 3) is to a bending powerlaw  where the PSD changes smoothly from a slope of $`\alpha _L=1.1`$ below, to a slope of $`\alpha _H=2.8`$ above $`\nu _B=8_3^{+4}\times 10^4`$Hz. Note particularly the lack of a second break, about a decade below $`\nu _B`$, which is characteristic of a low state GBH.

In order to provide a good template for comparison we present, in Fig 4, the PSD of the GBH Cyg X-1 in its high state. It is fitted very well by the same bending powerlaw model which fits Fig 3. We therefore conclude that NGC 4051 is the first AGN confirmed to be in a ‘high’ state.

In Cyg X-1 (Fig 4) $`\nu _B=22\pm 1`$Hz. If $`\nu _B`$ scales linearly with mass then, assuming a black hole mass of $`10M_{}`$ for Cyg X-1 , we imply a black hole mass of $`3_1^{+2}\times 10^5M_{}`$ in NGC 4051, which is consistent with the recently reported reverberation value of $`5_3^{+6}\times 10^5M_{}`$ . Hence NGC 4051 is emitting at $`30\%\mathrm{L}_{\mathrm{Edd}}`$.

### 3.2 Variation of high frequency XMM-Newton PSD with energy

We made PSDs of NGC 4051 in a number of different XMM-Newton wavebands. All PSDs showed a break at $`\nu _B10^3`$ Hz and had similar slopes below $`\nu _B`$. As the PSD slope below $`\nu _B`$ in Cyg X-1 in the high state is also independent of energy  we fixed $`\alpha _L`$ at -1.1, the best fit value from Fig 3. Further fitting confirmed the invariance of $`\nu _B`$ with energy but showed a systematic flattening of $`\alpha _H`$ with increasing energy (Fig 5). Similar behaviour is seen in MCG-6-30-15 .

Flattening of the PSD with increasing energy at high frequency is seen in Cyg X-1 in the low state . In the generally accepted Compton scattering scenario for the production of X-rays the flattening is generally interpreted as arising from variations in the scattering corona as the increased scattering necessary to raise photons to higher energies would wash out variations from the seed photons.

## 4 THE RMS-FLUX RELATIONSHIP

Uttley and McHardy  showed that the amplitude of absolute rms variability in small segments of the X-ray lightcurves of GBHs scaled remarkably linearly with the mean flux of the segments. They also showed that the variability amplitude in RXTE lightcurves of Seyfert galaxies increased with X-ray flux, but could not tell if the relationship was really linear. Subsequently, better quality lightcurves have provided stronger evidence of a linear rms-flux relation in AGN .

We measured the mean flux and the noise-subtracted variance of 39 separate segments, of duration 2560-s, of the 5-s binned 0.1-10 keV XMM-Newton NGC 4051 lightcurve. We then averaged the variance in 4 flux bins and took the square root to determine the rms (Fig. 6). We note a strong linear rms-flux relationship, similar to that seen in GBHs, indicating a strong similarity in the process driving the variability.

## 5 TIME LAGS AND COHERENCE

Measurements of ‘time lags’ and ‘coherence’ between different wavebands provide a strong diagnostic of the geometry of the emission region (eg  and Section 6.1). Here, for each waveband, we split the lightcurve into its Fourier components and measure the lag between variations in different bands, as a function of Fourier period. The results are shown in Fig 7. The hard band always lags the soft band and the lag increases with increasing Fourier period and with increasing energy separation of the bands (cf ).

The coherence between two lightcurves, at a certain frequency, may be interpreted as the correlation coefficient between the Fourier components of the two lightcurves at that frequency . For NGC4051 we note (Fig 8) that, even taking account of the artificial decrease in coherence introduced by numerical approximations, the coherence decreases with increasing band separation and with increasing Fourier period.

## 6 DISCUSSION

### 6.1 Geometry of the Emission Region

The linear rms-flux relationship tells us that the amplitude of short timescale variations responds to the amplitude of longer timescale variations. This response is explained naturally in the context of the model of Lyubarskii  where a characteristic timescale is associated with each radius of the accretion disc, with shorter timescales arising closer to the black hole. Variations propogate inwards and modify the amplitude of shorter timescale variations. If we also associate different photon energies with different locations, with the bulk of the higher energies being produced closer in, we can explain the observations of lags and coherence mentioned earlier.

Churazov et al. , with enhancements by Kotov et al. , have built a qualitative model along these lines. In the Kotov model variations propogate inwards until they hit the X-ray emitting region, whose emission they modulate. As a larger fraction of the lower energy emission is produced further out in the disc, where characteristic timescales are longer, we expect larger lags with increasing energy separation of the bands and at longer Fourier periods. Regarding the coherence then, if the highest energies are preferentially produced at the innermost radii, those energies see the largest spectrum of variations, including those at the shortest periods. However if the perturbations only propagate inwards then the lower energies do not see the shortest period variations and the coherence then decreases as we go to shorter periods and greater separation of the bands.

### 6.2 AGN black hole masses and break timescales

We have gathered data from the literature (eg ) and have plotted the timescale at which the PSD breaks from a slope of $`1`$ to a slope of $`2.5`$, against the best available value of the black hole mass. This break might be the only break in a high state PSD or it might be the higher frequency break in a low state PSD. For no AGN but NGC 4051 can we be sure which break it is. We also plot the break for Cyg X-1 in its high and low states. We plot broad line AGN with filled circles and NLS1s with open circles. The best fit line to all of the AGN together (not shown) does not go through either state of Cyg X-1.

The data are not sufficient to perform meaningful fits to subsets of the data but we can plot lines of linear scaling through both the high and low states of Cyg X-1. We note that the broad line AGN are consistent with linear scaling from Cyg X-1 in its low state but the NLS1s scale better to the high state. We therefore suggest that some parameter varies between the high and low states in such a way as to move the line of the scaling relationship to shorter timescales for the NLS1s/high state systems. The break timescale in NGC4051 (1250s) corresponds approximately to the viscous or thermal timescale at $``$few $`R_G`$ (cf ). In GBHs the inner edge of the accretion disc moves inwards as the accretion rate increases (eg ). If the break timescale is therefore associated with the inner edge of the accretion disc, the parameter which moves the position of the mass-timescale scaling relationship might well be the accretion rate, $`\dot{m}`$.


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# Pulse Velocity in a Granular Chain

## Acknowledgments

This work was supported by the Engineering Research Program of the Office of Basic Energy Sciences at the U. S. Department of Energy under Grant No. DE-FG03-86ER13606.


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# Comment on “Strontium clusters: Many-body potential, energetics, and structural transitions” [J. Chem. Phys. 115, 3640 (2001)]

In an interesting recent combined experimental and theoretical paper by Wang et al. on strontium clusters, the experimental magic numbers at $`N`$=34 and 61 were assigned to the two structures shown in Fig. 1.Wang et al. (2001) An additional strong magic number at $`N`$=82 remained unassigned. As both the assigned Sr34 and Sr61 structures are polytetrahedral (that is the whole space occupied by the cluster can naturally be divided into tetrahedra with atoms at the vertices) it seemed to us that a natural interpretation of the magic number at $`N`$=82 might be in terms of the third structure in Fig. 1, which was recently suggested as a particularly stable polytetrahedral cluster.Doye and Wales (2001)

The assignment of the Sr34 and Sr61 structures was based on calculations using a model potential that Wang et al. parameterized.Wang et al. (2001) However, the assigned structures were not lowest in energy, but calculations of the free energies of these structures (within the harmonic approximation) indicated that they became most stable at $`T`$=129 and 220K, respectively.

To test our hypothesis for Sr82 we decided to look at the structure and thermodynamics of this cluster using the same potential as in Ref. Wang et al., 2001. As for Sr34 and Sr61 the global minimum of this cluster is not polytetrahedral, but based on a Mackay icosahedron. However, using parallel tempering, a method which has proved particularly useful for probing low-temperature solid-solid transitions in clusters where achieving ergodicity can be particularly challenging, we found no evidence that the 82-atom polytetrahedral structure depicted in Fig. 1 ever became lowest in free energy.

This failure led us to check the thermodynamics of Sr34 and Sr61 presented in Ref. Wang et al., 2001 using parallel tempering. The resulting heat capacities (Fig. 2) are very different from Ref. Wang et al., 2001, showing no evidence of large peaks in the heat capacity at the expected transition temperatures. Furthermore, quenches from configurations generated by the simulations provided definitive evidence that there is no structural transition to the polytetrahedral structures of Fig. 1 (or to defective structures based upon them). For example, for Sr61 at $`T`$=300K the $`T_d`$ minimum was found only once in 4000 quenches, compared to 59 times for the global minimum; even above the melting temperature of this cluster, there is no sign of the relative stabilities of the two structures reversing. We confirmed that these results do not reflect ergodicity problems by running simulations starting from the $`D_{5h}`$ and $`T_d`$ structures: the clusters quickly escaped from these structures, seldom to return.

To identify the cause of the differences between our results and those of Ref. Wang et al., 2001, we repeated Wang et al.’s calculations of the partition functions of the global minima and the $`D_{5h}`$ and $`T_d`$ structures using the harmonic approximation. However, we found the same scenario; i.e. structural transitions driven by the much greater vibrational entropy of the polytetrahedral structures. That the $`D_{5h}`$ and $`T_d`$ structures are observed much less in the simulations than one would expect from these calculations, therefore points to a breakdown of the harmonic approximation as the cause of the huge overestimation of the partition functions of the $`D_{5h}`$ and $`T_d`$ structures. This unusual behaviour—the harmonic approximation usually gives a correct qualitative picture of the thermodynamics—is worthy of further investigation. It may be that the small mean vibrational frequencies of the $`D_{5h}`$ and $`T_d`$ structures are indicative of low barriers and basis of attractions that are small in extent.

Our results do not necessarily imply that the structures in Fig. 1 are incorrect assignments for the experimental magic numbers. Although our calculations with Wang et al.’s strontium potential are unable to provide any evidence in support of these assignments, this may instead reflect deficiencies in this potential and the difficulty of reliably modelling the structure of metal clusters.


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# Phases and Density of States in a Generalized Su-Schrieffer-Heeger Model

## Abstract

Self-consistent solutions to a generalized Su-Schrieffer-Heeger model on a 2-dimensional square lattice are investigated. Away from half-filling, spatially inhomogeneous phases are found. Those phases may have topological structures on the flux order, large unit cell bond order, localized bipolarons, or they are simply short-range ordered and glassy. They have an universal feature of always possessing a gap at the Fermi level.

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The Su-Schrieffer-Heeger (SSH) model  was motivated by the quasi-1-dimensional conducting polymer polyacetylene. The model exhibits Peierls instability at the characteristic wavevector $`2k_F`$, where $`k_F`$ is the Fermi wavevector that depends on the band filling. As a result the translational symmetry of the lattice is spontaneously broken and a gap is opened up at the Fermi level of the electronic spectrum. Since the lattice distortion in the ground state is multiply degenerated, topological mid-gap soliton states can be formed at the domain boundaries. In-gap polaron states can also be formed as soliton-antisoliton bound states. At the empty band limit, bipolaron states are favored. The above mentioned states as the elementary excitations of the system and their experimental consequences were reviewed in detail in an article by Heeger $`etal.`$  In dimensions higher than one, for instance in a 2-leg ladder, a new mid-gap soliton named the “twiston” was discovered . The ground state in the half-filled 2-dimensional (2D) square lattice was also studied within an assumption of a small unit cell , or using some more elaborated numerics . In general, studies of the model in higher dimensions are relatively fewer, and knowledge of the possible phases is limited. Therefore investigations of the phases in some higher dimensional SSH-type models are desirable. In this paper, we have extended these studies to a generalized SSH model in two dimension (2D). It is found that generally speaking, the types of phase are much more diverse in 2D. Some of them appear to be nice generalizations of the above-mentioned states in one dimension (1D). In particular, the translational symmetry is also spontaneously broken and the Fermi levels are gapped in many phases. Thus this generalized SSH model represents an insightful generalization of the conventional model and merits serious consideration.

We start by considering the conventional SSH model in the adiabatic limit,

$`H_{\mathrm{SSH}}=`$ $`{\displaystyle \underset{𝐢\sigma }{}}{\displaystyle \underset{𝐧=\pm \widehat{x},\pm \widehat{y}}{}}(t+\alpha \varphi _{𝐢+𝐧,𝐢})c_{𝐢\sigma }^{}{}_{}{}^{}c_{𝐢+𝐧,\sigma }`$ (1)
$`+{\displaystyle \frac{\kappa }{2}}{\displaystyle \underset{𝐢}{}}{\displaystyle \underset{𝐧=\widehat{x},\widehat{y}}{}}|\varphi _{𝐢,𝐢+𝐧}|^2,`$
where $`t`$ is the hopping, $`\alpha `$ is the electron-lattice coupling, $`\kappa `$ is the interatomic elastic constant, and $`\varphi _{\mathrm{𝐣𝐢}}a|r_𝐢r_𝐣|`$ is the deviation of an interatomic distance from its equilibrium value $`a`$. Every quantity here is real-valued and $`\alpha `$ and $`\kappa `$ are positive. To find the zero temperature configuration of the lattice, $`\varphi _{𝐢+𝐧,𝐢}`$’s are treated as variational parameters and adjusted (through some procedures such as the steepest-descent method) to minimize the total energy $`H_{\mathrm{SSH}}`$. Alternatively, one can recast the minimization problem into an equivalent self-consistency problem using $`H_{\mathrm{SSH}}/\varphi _{𝐢,𝐣}=0`$, which leads to $`\varphi _{\mathrm{𝐢𝐣}}=(2\alpha /\kappa )_\sigma <c_{𝐢\sigma }^{}{}_{}{}^{}c_{𝐣\sigma }>`$ and $`\varphi _{𝐢+𝐧,𝐢}`$ is now a bond parameter to be solved by numerical iteration. Defining $`\mathrm{\Phi }_{𝐢,𝐣}=\alpha \varphi _{𝐢,𝐣}`$ and $`\lambda =4\alpha ^2/\kappa `$, the problem is reformulated as

$`H_{\mathrm{SSH}}=`$ $`{\displaystyle \underset{𝐢\sigma }{}}{\displaystyle \underset{𝐧=\pm \widehat{x},\pm \widehat{y}}{}}(t+\mathrm{\Phi }_{𝐢+𝐧,𝐢})c_{𝐢\sigma }^{}{}_{}{}^{}c_{𝐢+𝐧,\sigma }`$ (2)
$`+{\displaystyle \frac{2}{\lambda }}{\displaystyle \underset{𝐢}{}}{\displaystyle \underset{𝐧=\widehat{x},\widehat{y}}{}}|\mathrm{\Phi }_{𝐢,𝐢+𝐧}|^2,`$
$`\mathrm{\Phi }_{\mathrm{𝐢𝐣}}=`$ $`{\displaystyle \frac{\lambda }{2}}{\displaystyle \underset{\sigma }{}}<c_{𝐢\sigma }^{}{}_{}{}^{}c_{𝐣\sigma }>.`$ (3)
In this form, it is easy to see that the only quantity characterizing the problem is $`t/\lambda `$ or $`\kappa t/(4\alpha ^2)`$, which is dimensionless.

In the formulation Eq. 2 and 3, it will be meaningful to extend $`\mathrm{\Phi }_{\mathrm{𝐢𝐣}}`$ from the $`real`$ number regime into the $`complex`$ number regime. The physical appeal of the extension is that the model now addresses a class of more general problems by the following reason. Generally, the parameter $`\mathrm{\Phi }_{\mathrm{𝐢𝐣}}`$ represents an overlap integral $`<\psi _𝐢|H^{}|\psi _𝐣>`$ describing off-site electronic correlations, with $`H^{}`$ and $`|\psi _{𝐢/𝐣}>`$ being the off-site part of the total Hamiltonian and the local atomic wavefunctions respectively. Since in addition to the electron-lattice interaction, a renormalized low-energy effective theory may contain other many-particle effects manifested in the overlap integral, there is no reason for $`\mathrm{\Phi }_{\mathrm{𝐢𝐣}}`$ to be necessarily real when these effects are included. This extension thus goes beyond the electron-lattice interaction and it may be viewed as a prototype of this class of problems. Indeed, a four-fermion interaction is generated at integrating out $`\mathrm{\Phi }_{\mathrm{𝐢𝐣}}`$, and therefore the self-consistency equation that $`\mathrm{\Phi }_{\mathrm{𝐢𝐣}}`$ respects can also be regarded as a mean field equation. In fact, the model is formally the same as a mean field theory in the high-$`T_\mathrm{c}`$ cuprates . In view of this connection, we have in this paper investigated this generalized SSH model in detail. On one hand, our study is a generalization of the conventional SSH model in 2D; on the other hand, it is also a study complementary to those mean field studies of the high-$`T_\mathrm{c}`$ system, where a different parameter regime (larger $`t/\lambda `$) was emphasized.

It is noted that the generalized hamiltonian bears the same form as a mean field hamiltonian in the high-$`T_\mathrm{c}`$ cuprates , and presumably they should bear the same solution. In the high-$`T_\mathrm{c}`$ context, a 2-sublattice (2SL) ansatz (see Fig. 1) designed to capture any $`(\pi ,\pi )`$-instability was adopted in Ref.  for the solution. Such a high translational symmetry solution might be appropriate in that context, since other effects such as fluctuation might at work and preserve the symmetry to a high degree, but in our case, where we expect soliton or polaron solutions, such an ansatz at the outset is clearly inappropriate. Nevertheless, we still have reproduced the solution within that framework and compare with the result of our approach which allows spatially nonhomogeneous solutions. The 2SL ansatz assumes the distribution of $`\mathrm{\Phi }`$’s on the lattice has a repeating unit as shown in Fig. 1. Different types of solution were found , they were the staggered-Peierls (SP) with complex $`\mathrm{\Phi }^{2\mathrm{S}\mathrm{L}}`$’s and $`\mathrm{\Phi }_{12}^{2\mathrm{S}\mathrm{L}}=\mathrm{\Phi }_{23}^{2\mathrm{S}\mathrm{L}}=\mathrm{\Phi }_{34}^{2\mathrm{S}\mathrm{L}}`$ but $`|\mathrm{\Phi }_{41}^{2\mathrm{S}\mathrm{L}}|>|\mathrm{\Phi }_{34}^{2\mathrm{S}\mathrm{L}}|`$; uniform staggered-flux (u-SF) with all the $`\mathrm{\Phi }^{2\mathrm{S}\mathrm{L}}`$’s are equal and have imaginary components; uniform real-bond (u-R) with all the $`\mathrm{\Phi }^{2\mathrm{S}\mathrm{L}}`$’s are equal and real; kite (K) with all the $`\mathrm{\Phi }^{2\mathrm{S}\mathrm{L}}`$’s are real and either $`\mathrm{\Phi }_{12}^{2\mathrm{S}\mathrm{L}}=\mathrm{\Phi }_{23}^{2\mathrm{S}\mathrm{L}}\mathrm{\Phi }_{34}^{2\mathrm{S}\mathrm{L}}=\mathrm{\Phi }_{41}^{2\mathrm{S}\mathrm{L}}`$ or $`\mathrm{\Phi }_{12}^{2\mathrm{S}\mathrm{L}}=\mathrm{\Phi }_{34}^{2\mathrm{S}\mathrm{L}}\mathrm{\Phi }_{23}^{2\mathrm{S}\mathrm{L}}=\mathrm{\Phi }_{41}^{2\mathrm{S}\mathrm{L}}`$.

We have found the zero temperature self-consistent solutions iteratively on periodic boundary finite square lattices. Each bond is treated as an independent parameter. Meanwhile, phases and energies within the 2SL ansatz are also solved and compared with the result of our unrestricted search. Our unrestricted-bond iteration converges to the 2SL form only at two regimes, (i) $`x0`$ and $`t>t_\mathrm{c}0.1\lambda `$, where the uniform-SF is located at; and (ii) large $`t`$ and $`x`$, where the uniform real-bond phase is located at. $`x`$ is the hole concentration between 0 and 1.

Away from the above regimes, our solutions generally do not fit in a 2SL ansatz. Some representative phases which we will discuss and their energies (per site) $`E_G`$ are grouped here beforehand. In the brackets, energies $`E_G^{2SL}`$ and phases from the 2SL ansatz are also given for comparison. We obtain dimer-box (D-B) glass phase at, $`t=0`$, $`x=0.3`$, with $`E_G=0.1750\lambda `$ \[$`E_G^{2SL}=0.1608\lambda `$, K\]; $`t=0`$, $`x=0.5`$, with $`E_G=0.1250\lambda `$ \[$`E_G^{2SL}=0.1077\lambda `$, u-R\]. We find striped-staggered-flux (s-SF) at, $`t/\lambda =0.2,x=0.1`$, with $`E_G=0.5017\lambda `$ \[$`E_G^{2SL}=0.4991\lambda `$, u-SF\]; $`t/\lambda =0.2,x=0.2`$, with $`E_G=0.4784\lambda `$ \[$`E_G^{2SL}=0.4733\lambda `$, u-R\]; $`t/\lambda =0.4,x=0.1`$, with $`E_G=0.8134\lambda `$ \[$`E_G^{2SL}=0.8088\lambda `$, u-SF\]. Wigner lattice of bipolarons (WBP) is found at, $`t/\lambda =0.1,x=0.75`$, with $`E_G=0.1267\lambda `$ \[$`E_G^{2SL}=0.1232\lambda `$, u-R\]. A bond order wave (BOW) which we have named Real-staggered-box (RSB) is found at, $`t/\lambda =0.1,x=0.5`$, with $`E_G=0.2402\lambda `$ \[$`E_G^{2SL}=0.2390\lambda `$, u-R\]; $`t/\lambda =0.05,x=0.5`$ with $`E_G=0.1798\lambda `$ \[$`E_G^{2SL}=0.1734\lambda `$, u-R\]. Solutions of lower translational symmetry, when they exist, are found to have lower energies and the percentage of difference is more prominent at small $`t`$ but intermediate $`x`$. Typical total density of states (DOS) of these phases are shown in Fig. 2.

$`Dimer`$-$`box`$ $`glass`$: On the $`t=0`$ axis, a solution of high degeneracy can be found analytically. It is straightforward to verify that a lattice $`arbitrarily`$ filled with disjointed dimers and boxes is a solution . A dimer  is a doubly filled nearest-neighbor bond  with $`|\mathrm{\Phi }|=\lambda /2`$. A box  is a plaquette with bonds

$`|\mathrm{\Phi }_{12}|=|\mathrm{\Phi }_{34}|,|\mathrm{\Phi }_{23}|=|\mathrm{\Phi }_{41}|,`$ (4)
$`|\mathrm{\Phi }_{12}|^2+|\mathrm{\Phi }_{23}|^2=({\displaystyle \frac{\lambda }{2}})^2,`$ (5)
and a real

$`\mathrm{\Phi }_{12}\mathrm{\Phi }_{23}\mathrm{\Phi }_{34}\mathrm{\Phi }_{41}<0,`$ (6)
where 1, 2, 3, and 4 are consecutive corners of the plaquette. The lowest two levels of a box are filled with 4 electrons. Both dimer and box have an average of 1 electron per site, energy $`\lambda /4`$ per site, and only two levels at $`\pm \lambda /2`$. At $`x=0`$, the lattice is fully filled with dimers and boxes. At $`x>0`$, a solution can be simply obtained by plucking off dimers or boxes  from the lattice and the energy will be just $`(1x)\lambda /4`$. Creating empty sites also creates zero energy states, therefore the spectrum of a doped zero-$`t`$ system is a three-level structured DOS $`D(\epsilon )=x\delta (\epsilon )+(1x)[\delta (\epsilon +\lambda /2)+\delta (\epsilon \lambda /2)]`$. Since the arrangement of the dimers and boxes is arbitrary, this phase is in general a glass of bond and plaquette centered electron charges. But it is important to note that due to the degeneracy condition Eq. 5, a box can be continuously deformed into two dimers or vice versa without any energy barrier intervening. Therefore this glass might not be a stable phase when fluctuation effect is taken into account, and some translational symmetry is expected to be restored.

It can be shown analytically that the D-B glass has a lower energy than the u-R phase at $`t=0`$ and $`x1`$. At $`x1`$, the kinetic energy of a u-R phase is simply obtained by filling in the band bottom, i.e., $`2D(t+\mathrm{\Phi })(1x)`$, and the potential energy is $`2D\mathrm{\Phi }^2/\lambda `$, where $`D=2`$ is the dimensionality. Minimizing the total energy gives $`\mathrm{\Phi }=(1x)\lambda /2`$, hence energy $`E_G^{2SL}=2tD(1x)(\lambda D/2)(1x)^2`$. It is of $`𝒪[(1x)^2]`$ at $`t=0`$, while the D-B glass has $`E_G=(1x)\lambda /4`$ of $`𝒪[(1x)]`$. Comparing $`E_G^{2SL}`$ and $`E_G`$ also gives a scale $`t=\lambda /(8D)`$ at which the D-B glass is destabilized and there is a crossover from short-range-order (SRO) to long-range-order (LRO).

At intermediate $`x`$, one can only obtain $`E_G^{2SL}`$ numerically. We have studied, e.g., $`x=0.1,0.3`$, and $`0.5`$, and have found that they have energies (which are given before, and are stable at lattices 40$`\times `$40, 80$`\times `$80, and 120$`\times `$120) substantially higher than the D-B glass. A feature to note is that the 2SL phases are ungapped, whereas the three-level D-B glass is obviously gapped. The levels expand into bands at small but nonzero $`t`$ and the gapping remains, as a vestige of the zero-$`t`$ phase.

$`Striped`$-$`staggered`$-$`flux`$: At the regime $`0x0.2`$ and $`t_\mathrm{c}(0.1\lambda )<t0.6\lambda `$, the holes are found to arrange into stripes along the lattice axes  (say $`y`$-axis, see Fig. 3). Whereas uniform-SF is obtained within the 2SL ansatz. The stripes at the meantime are also topological domain walls separating antiphase SF domains . Two types of domain walls are found, one has a column of neutral-flux plaquettes inserted, the other has a column of plaquettes deleted. It is remarkable that the electron depletion can be as large as $``$0.2 and has a short coherence length of only a few lattice constants. We also make an observation that it has one hole per unit length . The spectrum \[see Fig. 2(b), (e), and (f)\] is nodally gapped at the Fermi level and the gap maxima at $`(0,\pm \pi )`$ and $`(\pm \pi ,0)`$  manifest themselves as the van Hove singularity peaks in the DOS. Local DOS shows that the mid-band has a great part composed of states localized along the stripes (see Fig. 3).

It is interesting to check if such striped-SF phase have energies lower than that of the 2SL phases. For some commensurate fillings like $`x=0.1,0.2`$, and 0.3, we have obtained straight hole-stripes along one of the lattice axes. In such cases, the fact that the striped-SF phase have lower energy can be justified in the thermodynamic limit as follows. Owing to the translational invariance along one axis, we may equivalently seek for such solution within an ansatz with translational symmetry $`\mathrm{\Phi }_{𝐢,𝐢+\widehat{\alpha }}=\mathrm{\Phi }_{𝐢+2\widehat{y},𝐢+\widehat{\alpha }+2\widehat{y}},\widehat{\alpha }=\widehat{x},\widehat{y}`$ . Due to the reduction of numerical effort (diagonalizing a hamiltonian on a $`N_x`$$`\times `$$`N_y`$ lattice is now separately diagonalizing $`N_y/2`$ hamiltonians on $`N_x`$$`\times `$$`2`$ lattices), self-consistent solutions can now be pursued on much larger lattices. We have justified that the striped-SF at, e.g., $`t/\lambda =0.2,x=0.1,0.2`$, and $`t/\lambda =0.4,x=0.1`$ have energies (which are given before) lower than that of the 2SL solutions. The energies are stable at lattices from 40$`\times `$40 to 120$`\times `$120.

Note that the stripes here are not a result of frustrated phase separation since we assume no repulsion between holes. They are more appropriately understood as soliton states created to accommodate the holes, analogous to the soliton states in the 1D SSH model . By segregating out the holes, the SF order has survived into higher hole concentrations where it would not has existed within the 2SL ansatz.

$`LRO`$-$`SRO`$ $`crossover`$: The nonzero but small $`t`$ regime, $`t<t_\mathrm{c}0.1\lambda `$ is a crossover region between the large-$`t`$ regime of LRO and the zero-$`t`$ regime of degenerated glass. SRO dominates over this regime and there are lots of almost-degenerate local minimum solution. Phases in this regime are generally glassy, have complex bonds at $`x<0.3`$, and real bonds at $`x>0.3`$. Charge distribution is correlated with the local bond order and also nonuniform in general. Basically, regions that are crowded with electrons may have complex bonds and regions that are not, have essentially real bonds. In our calculation, such glassy states found by iteration do have energies lower than that of the 2SL solution and their spectra are always gapped at the Fermi level.

At $`x1`$ of this crossover regime, the obtained state contains uncorrelatedly scattered bipolarons. A bipolaron is a localized state occupied by two electrons, with nonzero real bonds at its vicinity. Decreasing $`t`$ shrinks them into dimers, or increasing electron density turns them into an almost-hexagonal closed-packed Wigner lattice (WBP) (see Fig. 4). In the well-isolated bipolarons regime, the energy can be readily obtained as the sum of the energies of the individual bipolarons. For the Wigner lattice, for instance at $`t/\lambda =0.1,x=0.75`$, we obtain the same energy (which is given before) at lattices from 20$`\times `$20 to 32$`\times `$32, and it is lower than the energy of the 2SL solution (also given before).

Two exceptions out of these glassy phases are the BOWs with uniform charge distribution named “real-staggered-box” (RSB) (see Fig. 4) found at $`x=0.5`$, and “box-staggered-flux” (B-SF) at $`x=0`$. RSB found at $`t/\lambda =0.1`$ and $`0.05`$ have energies (which are given before, and are stable at lattices from 40$`\times `$40 to 120$`\times `$120) lower than that of the u-R. B-SF is a phase with SF order and stronger bonds distributed like a square array of boxes (resembles those boxes in Ref. ), and it also has energies lower than that of SP.

When $`x<0.3`$, bonds are complex but remain glassy. The spectrum has a narrow in-gap band consists of almost-localized states. These in-gap states are fundamentally different from those of the striped-SF at larger $`t`$. The latter are soliton states supported by the LRO, while the former are states localized in the bond glass.

In summary, an approximate phase diagram is given in Fig. 5. Spatially nonhomogeneous phases are shown to be energetically more favorable in the generalized SSH model in 2D away from half-filling, and the electronic spectrum is believed to show a similar gapped Fermi level as that in the 1D conventional SSH model. The doped holes also go into the in-gap states and topological object may also be formed, but the 2D phases are much more complicated than the simple polymerizations in 1D. Those phases may be superstructured or short-range-ordered. At large $`t/\lambda `$ and large $`x`$, the translational symmetry is preserved and this is fundamentally different from the 1D case, where the Peierls instability always in effect.

We thank the support from the National Science Council of Taiwan under grant no. NSC91-2112-M-007-049, and National Center for Theoretical Sciences (Phys. Div.) of Taiwan for letting us to use their facilities. KKV also thanks the support from the Texas Center for Superconductivity at the University of Houston and a grant from the Robert Welch Foundation.