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# An intrinsic peak-dip-hump and strong coupling effects in 𝐵𝑖₂𝑆𝑟₂𝐶𝑎𝐶𝑢₂𝑂_{8+𝛿} ARPES data near (𝜋,0)

## Abstract

A well-known peak-dip-hump structure exists near $`(\pi ,0)`$ in superconducting state ARPES spectra of $`Bi_2Sr_2CaCu_2O_{8+\delta }`$ (Bi2212). Here we report results on optimal and overdoped Bi2212 samples indicating the traditional peak-dip-hump structure observed near $`(\pi ,0)`$ is largely due to bilayer splitting. However a separate, much weaker peak-dip hump (PDH) structure distinct from bilayer splitting can be detected near $`(\pi ,0)`$. This new PDH structure is consistent with electronic coupling to the magnetic resonance mode in Bi2212. Both the dispersion and line shape signatures indicate strong coupling to this mode.

The anomalies observed in the normal and superconducting-state electronic structure of the cuprates verify the complexity and richness of High-Temperature Superconductivity (HTS) Orenstein:2000 . Angle-resolved photoemission spectroscopy (ARPES) has proven to be an invaluable tool for advancing our understanding of HTS due to the energy and momentum-dependent information it provides. One of the most dissected features of ARPES spectra from the cuprate $`Bi_2Sr_2CaCu_2O_{8+\delta }`$ (Bi2212) has been the so-called peak-dip-hump (PDH) structure found in the superconducting state energy distribution curves (EDCs) near the $`(\pi ,0)`$ point of the Brillouin zone. This structure consists of a sharp, low binding energy ($`30meV`$) peak, a broad high binding energy ($`100meV`$) hump, and a spectral dip between them Dessau:1991 ; Norman:1997 ; Campuzano:1999 ; Kaminski:2001 . Similar structures are observed in tunnelling spectra from both HTSs Renner:1995 ; Zasadinski:2001  and strongly-coupled conventional superconductors, where in the latter the PDH has been shown to match the phonon density of states measured in neutron scattering experiments McMillan:1969 . The successful identification of electron-phonon coupling as the mechanism for conventional superconductivity increases the importance of understanding the PDH structure in HTSs.

In light of this, many well-known theories such as the marginal Fermi Liquid Varma:1989  and resonating valence bond interlayer tunnelling theories Anderson:1997  have attempted to incorporate the PDH structure. More recently, it has been widely discussed in terms of coupling to some boson, with particular attention paid to the magnetic resonance mode observed in inelastic neutron scattering (INS) experiments Bourges:1998 . One proposed connection between the INS and ARPES results relates the energy of the magnetic mode to the energy position of the dip Norman:1997 ; Campuzano:1999 ; Kaminski:2001 . Alternatively, other reports connect the weight of the sharp peak to a superfluid condensate fraction FengandDing:2000 . All of these ideas model a single, broad normal state peak replaced by the PDH structure in the superconducting state. However, recent advances in ARPES normal state data, namely the detection of bilayer-band splitting (coupling between $`CuO_2`$ planes within a unit cell) Chuang:2000 ; Feng:2001 , show that the normal state spectra display both bonding (B) and antibonding (A) band features near $`(\pi ,0)`$ instead of a single peak. With this new knowledge, it is natural to question the effect of bilayer splitting on the superconducting state spectra and the PDH Chuang:2000 ; Feng:2001 ; Kordyuk:preprint . Here we argue that the classical PDH structure observed near $`(\pi ,0)`$ in Bi2212 is in fact an artifact of bilayer splitting. In addition, we report the first observations of a new PDH near $`(\pi ,0)`$ contained within a single band. This new peak-dip-hump feature is argued to be intrinsic and of a lower energy scale and strength than the classical PDH. The strength of the dispersion kink associated with the new peak-dip-hump structure suggests strong electronic coupling.

The data presented here were taken at the Stanford Synchrotron Radiation Laboratory (SSRL), Stanford, and at the Advanced Light Source (ALS), Berkeley. At both facilities we used Scienta 200mm electron spectrometers, allowing the simultaneous collection of data along a $`14^{}`$ angular slice with $`0.08^{}`$ resolution along the slice. The beamline and analyzer slits were adjusted to achieve an experimental energy resolution of 12meV, as determined by the 10-90$`\%`$ width of a gold Fermi edge. The photon energy was tuned to 20eV, with the polarization along the $`(0,0)(\pi ,0)`$ direction. The analyzer slit direction was parallel to the $`(0,0)(\pi ,0)`$ direction for all cuts (see inset, figure 1) . We present data from Bi2212 samples at four doping levels: heavily overdoped OD58 $`(T_c=58K,\mathrm{\Delta }T_c=3K)`$ and OD71 $`(T_c=71K,\mathrm{\Delta }T_c=4K)`$, optimally doped OP91 $`(T_c=91K,\mathrm{\Delta }T_c=2K)`$, and lightly underdoped UD85 $`(T_c=85K,\mathrm{\Delta }T_c=6K)`$.

Figure 1(a)-(l) shows a sampling of raw data for OP91 and OD71 both above and below $`T_c`$, presented as false-color scale intensity plots. In general, two features are observed in each panel, which are lableled as the antibonding (A) and bonding (B) bands due to bilayer splitting. Superstructure (SS) bands due to the lattice mismatch of the $`BiO`$ and $`CuO_2`$ planes are occasionally seen as well. While bilayer splitting is well accepted for the overdoped regime of Bi2212 Chuang:2000 ; Feng:2001 ; Kordyuk:preprint , the data in panels (k) and (l) are probably the clearest data to date demonstrating the persistence of bilayer splitting to lower doping levels where the instrinsic line broadening makes the deconvolution into separate features more difficult.

We now examine how bilayer splitting manifests itself in the EDC line shape along the well-studied $`(0,0)(\pi ,0)`$ symmetry line. Figures 1(m) and (n) show EDCs in both the normal and superconducting states along $`(0,0)(\pi ,0)`$. These curves are taken as vertical (energy) slices from the center cuts for OD71, and from cuts similar to and including those in panels (k) and (l) for OP91. The EDCs at both temperatures show two dominant spectral features, a low energy ($`30meV`$) sharp peak and a higher energy ($`100meV`$) broad hump. From panels (a)-(j), we see that the energy scales of the two features directly correspond to the A and B bands for sample OD71. Similar agreement is observed for the full data set on OP91, not shown here. From this agreement we deem the EDC line shape along $`(0,0)(\pi ,0)`$ to be a direct result of bilayer splitting rather than the signature of self-energy effects. In fact, recent studies indicate the intensities of the two EDC peaks vary independently with photon energy Kordyuk:preprint ; Chuang:preprint . Our temperature-dependent data in figure 1 is complimentary to these studies, since it shows the ”classic” PDH structure is present in both the normal and superconducting states in both overdoped and optimally doped samples. Although at present the severe spectral broadening found in underdoped samples DingandLoeser:1996  disallows accurate temperature-dependent measurements of bilayer splitting, the aforementioned photon energy-dependent reports indicate bilayer splitting is present in the normal state of underdoped Bi2212 samples Chuang:preprint .

Although our data strongly indicates that the standard PDH structure at $`(\pi ,0)`$ is due simply to bilayer splitting, there is a new PDH structure appearing in the superconducting state data near $`(\pi ,0)`$ associated with a new energy scale $`E_{kink}`$. Kink effects have been discussed recently in ARPES studies of HTS’s Lanzara:2001 ; Johnson:2001 ; Gromko:preprint ; Kaminski:2001 , mostly connected with the nodal region and obtained from momentum distribution curve (MDC) data, as illustrated for UD85 in figure 2(a). We present underdoped data since in these samples the nodal kink or self-energy effects are strongest Lanzara:2001 ; Johnson:2001 ; Gromko:preprint . The temperature dependence of the nodal kink is very weak, as demonstrated by the similarity of the normal state (black dots) and superconducting state (red dots) MDC-derived dispersions. Figure 1 shows that the data near $`(\pi ,0)`$ (for example panels (e) and (j)) has a more significant change in dispersion than the nodal data Gromko:preprint .

This can be more clearly seen in figure 2(b), which shows a blowup up of $`k_y=1.0\pi `$ superconducting state data from sample OD58. On the graph we have traced a segment of the dispersion of the A and B bands, for which we have made use of both EDCs (black and blue dots) and MDCs (red dots) EDCandMDC . The possibility that the MDC and EDC peak positions do not match in the presence of self-energy effects has been pointed out in the literature Kaminski:2001 ; Gromko:preprintold  and is especially clear in this data near the kink energy scale of $`40meV`$, shown by the horizontal blue line. While the kink energy scale shows up in the MDC-derived dispersion (red), it is even more clear in the EDC dispersion (blue), which asymptotically approaches the kink energy scale. In this instance, the disagreeing portions of the MDC and EDC dispersion represent the splitting of the B band dispersion into two branches. The low energy EDC dispersion tracks the renormalized part of the B band dispersion ($`B^{}`$), while at energies above $`E_{kink}`$ the MDC dispersion tracks the unrenormalized part ($`B^{\prime \prime }`$). The EDC dispersion also roughly tracks $`B^{\prime \prime }`$ at binding energies below $`E_{kink}`$, however as shown in figure 2(c) these features are broad and hence the dispersion is not shown. Previously, from MDC data only, we argued that the detailed temperature, momentum, and doping dependence of the kink scale at $`(\pi ,0)`$ indicate that this kink is clearly different from and stronger than the nodal kink, and that it is likely a result of electronic coupling to the magnetic resonance mode observed in inelastic neutron scattering Gromko:preprint . Two branches can be understood in terms of coupling to a bosonic mode Norman:1997 ; Scalapino:1969 , as only virtual excitations can be excited below $`E_{kink}`$ while real ones which damp the system can be excited above $`E_{kink}`$. The peak intensities (related to the imaginary part of the self-energy) are also consistent with this, showing a large increase in spectral weight below $`E_{kink}`$.

We now show the new PDH in the EDCs due to the kink effect. At $`k_x=0.1\pi `$ (figure 2(c)), the normal state EDC basically shows one broad feature cut by the Fermi function, which we now know to be a superimposition of the A and B bands. As the sample goes superconducting, the EDC line shape is transformed into two sharp low binding energy peaks and a broader high binding energy peak. If we look at the intensity plots, these features are easily understood. The peak closest to $`E_F`$ corresponds to the A band (black dots). The second sharp peak corresponds to the quasiparticle pole ($`B^{}`$) of the B band (blue dots). The broad hump is the higher binding energy branch ($`B^{\prime \prime }`$) of the B band (red dots). The fact that the B band dispersion splits into two branches, one below ($`B^{}`$) and one above ($`B^{\prime \prime }`$) the kink energy (blue solid line, panel (b)), is a strong coupling effect. For $`\stackrel{}{k}`$ values close to where $`B^{}`$ meets the asymptote, the $`B^{}`$ and $`B^{\prime \prime }`$ EDC features (panel (c)) comprise a true PDH structure, with the $`B^{}`$ peak asymptotically defining the kink energy (blue dashed line). The A band feature does not develop a PDH but only sharpens upon cooling since even in the normal state it is below the kink energy for all $`\stackrel{}{k}`$ values in the slice. If we now move to the $`\stackrel{}{k}`$-value where the band crosses $`E_F`$ in the normal state $`(k_x=0.19\pi )`$, we see only the quasiparticle peak $`B^{}`$ (figure 2(f)).

Three spectral features similar to what we observe at $`k_x=0.1\pi `$ have been reported by Feng et al. Feng:2001 . They argued that upon going superconducting, the A and B bands both moved to lower energies and obtained more than a factor of four reduction in their energy splitting, as if the intralayer coupling $`t_{}`$ was reduced in the superconducting state. Although they did not report any kink effects or any specific energy scale, they guessed that each of the low energy A and B bands should form their own PDH structure. This implies four peaks total (two peaks and two humps), although they were not able to resolve two hump structures. With the clear observation of the kink and its associated energy scale in our new work, we are able to understand their observations. First, since the normal state A band dispersion is below $`E_{kink}`$ throughout this entire cut, it never develops a hump structure, while the B band develops its PDH only near where the normal state B band dispersion crosses $`E_{kink}`$. Along other cuts away from $`(\pi ,0)`$ the A band will disperse across $`E_{kink}`$ hence developing a PDH structure, although the kink or coupling strength weakens away from $`(\pi ,0)`$ so this effect may never be observable. The $`B^{}`$ peak does not extend to the $`(\pi ,0)`$ point as sketched by Feng et al., but rapidly dies away as spectral weight is transferred to the $`B^{\prime \prime }`$ hump. This limited momentum span is due to finite coupling, an estimate of which will be presented below. As coupling grows, more spectral weight will be transferred from $`B^{\prime \prime }`$ to $`B^{}`$, enabling the $`B^{}`$ dispersion to be visible over a larger momentum range.

If we now move to $`k_x=0`$ on figure 2(b) and examine the EDC temperature dependence (figure 2(e)), we see that the coupling is not large enough for the $`B^{}`$ dispersion to extend to $`(\pi ,0)`$. Consistent with the analysis of figure 1, we see the low energy peak of the A band $`20meV`$ and broad hump corresponding to the $`B^{\prime \prime }`$ branch at $`100meV`$, with no sign of the $`B^{}`$ peak. The only signature of the kink energy scale (blue dashed line) is an increased coherence of the A band peak. Previous ARPES Norman:1997 ; Campuzano:1999 ; Kaminski:2001  and tunnelling Zasadinski:2001  studies have attempted to relate the INS resonance energy $`\mathrm{\Delta }+\omega _R`$ to the energy of the dip in the peak-dip-hump structure at $`(\pi ,0)`$. Figures 2(c) and (e) demonstrate that the dip energy scale (red dashed line) in general does not match the kink energy scale (blue dashed line).

To produce a strong kink in the B band dispersion and the accompanying PDH in the EDC lineshape, a fairly large coupling strength (with a dimensionless coupling constant $`\lambda `$ of order of 1 or more) is required. The mass renormalization associated with the electronic coupling is related to the quasiparticle velocity ($`\frac{1}{\mathrm{}}\frac{dE}{d\stackrel{}{k}}`$), which is decreased by the factor $`1+\lambda `$ below the energy scale of the kink. For example, given a coupling strength of $`\lambda =1`$, the low energy dispersion will be half as steep as it is in the absence of the coupling. As the dispersion is directly measurable in ARPES, the coupling strengths are also in principle directly measurable, assuming that a ”non-interacting” dispersion can be determined. For data along the nodal direction $`(0,0)(\pi ,\pi )`$ (figure 2(a)), where the superconducting gap goes to zero, the coupling strength has been estimated in several different ways Lanzara:2001 ; Johnson:2001 . Only a single energy band is present since bilayer splitting goes to zero here Chuang:2000 ; Feng:2001 . One method for estimating $`\lambda `$ is to examine the difference between the superconducting (red dots) and normal state (black dots) dispersions at low energy, which implicitly assumes that the coupling is not present in the normal state. From figure 2(a) we estimate $`\lambda 0.1`$ using this method, consistent with the observation that the normal and superconducting state MDC dispersions are very similar Lanzara:2001 . An alternative way is to consider a ”non-interacting” dispersion obtained by extrapolating the high energy dispersion to zero energy at $`k_F`$ (black line in figure 2(a)). This method gives a coupling strength of $`\lambda 0.7`$ for both the normal and superconducting states.

For the data of figure 2(b) at $`(\pi ,0)`$, the superconducting gap complicates the issue of accurately extracting $`\lambda `$. To estimate the ”non-interacting” dispersion we might start with that expected from the Bardeen-Cooper-Schrieffer (BCS) theory. In BCS, the superconducting state dispersion is $`E(\stackrel{}{k})=\sqrt{(ϵ(\stackrel{}{k})^2+\mathrm{\Delta }(\stackrel{}{k})^2)}`$, where $`ϵ(\stackrel{}{k})`$ is the normal state dispersion and $`\mathrm{\Delta }(\stackrel{}{k})`$ is the gap. Here we use $`\mathrm{\Delta }=18meV`$ defined as the minimum energy of the EDC peak. For $`ϵ(\stackrel{}{k})`$ we use the MDC dispersion derived from the normal state data, as this data does not display any kinks (figure 1). The resulting $`ϵ(\stackrel{}{k})`$ is indicated by the black line in figure 2(b). It is clear that the measured dispersion (either EDC or MDC) deviates significantly from the BCS prediction. This difference points to significant interaction effects. Focussing on the EDC dispersion near the gap edge, we see that it is significantly flatter than the calculated BCS dispersion, as if a renormalized $`ϵ(\stackrel{}{k})`$ was gapped. Parameterizing the low energy portion ($`18`$ to $`30meV`$) of the superconducting data by $`E(\stackrel{}{k})=\sqrt{(\frac{ϵ(\stackrel{}{k})}{1+\lambda }^2+\mathrm{\Delta }(\stackrel{}{k})^2)}`$ gives the best agreement with $`\lambda =1.05`$. This analysis ignores the information contained in the strength of the kink. Preliminary analysis of the $`(\pi ,0)`$ kink strength in this data within the spin-fluctuation model also indicates a lambda close to 1 Abanov:pcomm . It also assumes that there is no coupling in the normal state, the validity of which is not clear at this time and requires further study. Instead, the lack of a kink in the normal state may be due to the energy smearing of the magnetic excitations Bourges:2000 . Regardless of the details, a simple comparison of the $`(\pi ,0)`$ data to the nodal data in figure 2(a) indicates that the coupling effects at $`(\pi ,0)`$ are much stronger than they are along the node, which had previously been argued to show strong coupling Lanzara:2001 . Consistent with this, the normal and superconducting EDCs along the nodal direction show little observable PDH effect, as can also be seen by the absence of two dispersion branches near $`E_{kink}`$ in figure 2(a). This result conflicts with earlier reports of a PDH along the nodal direction Lanzara:2001 . These points support the viewpoint that the electronic interactions near $`(\pi ,0)`$ and along $`(0,0)(\pi ,0)`$ are distinctly different in nature. We also note that this work directly contradicts the theoretical arguments of Kee et al. Kee:preprint , who argue that the electron-resonance mode coupling should have a maximal $`\lambda `$ of order 0.05, i.e. the resonance mode should be highly irrelevant to the superconductivity. Theoretical arguments favoring a sizeable $`\lambda `$ are contained in ref Abanov:preprint .

We acknowledge beamline support from X.J. Zhou, P. Bogdanov, D.H. Liu, Z. Hussain, and Z.-X. Shen, and helpful discussions with A. Chubukov, C. Kendziora, D. Pines, D. Scalapino, and J. Schmallian. We gratefully acknowledge the help of R. Goldfarb at NIST for the use of the SQUID magnetometer. This work was supported by the NSF Career-DMR-9985492 and the DOE DE-FG03-00ER45809. ALS and SSRL are operated by the DOE, Office of Basic Energy Sciences.


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# Higgs boson production via Double Pomeron Exchange at the LHC

## Abstract

We study Higgs boson production via Double Pomeron Exchange allowing for the presence of Pomeron remnants. We estimate the number of events produced at the LHC collider, as a function of the Higgs boson mass and its decay channel. The model which successfully describes the high mass dijet spectrum observed at Tevatron (run I) is used to predict rates of events with tagged protons for the acceptance range of the CMS/Totem experiments. Sizeable cross-sections and encouraging event selection signals are found, demonstrating especially for smaller Higgs boson masses the importance to study the diffractive channels. Tagging of the Pomeron remnants can be exploited to achieve a good resolution on the Higgs boson mass for inclusive diffractive events, by optimizing an intermediary analysis between higher cross-sections of the fully inclusive mode (all Pomeron remnants) and cleaner signals of the exclusive mode (without Pomeron remnants).

1. Introduction. It has been suggested  that diffractive Higgs boson production via Double Pomeron Exchange (DPE) is an interesting channel to study the Higgs boson at hadron colliders. The lack of a solid QCD based framework for diffraction made a purely theoretical study difficult. Recently  however, the possibility of a better determination of the cross-sections and event rates was proposed, using a model allowing the joint description of Higgs boson production and of the observed high mass dijet production at the Tevatron (run I) , allowing to compare and normalize the predictions to the data using a (simplified) simulation of the detector. One important difference with previous (purely exclusive) estimates lies on the consideration of inclusive  production $`ppp+X+H+Y+p`$, see Fig. 1, namely with particles accompanying the Higgs/dijet production in the central region. We will call $`X,Y`$ the “Pomeron remnants” in the following. The presence of the Pomeron remnants is vital for the good description of the dijet mass spectrum as discussed in .

Further estimates using a different Pomeron model -a gives different numbers, since important sources of uncertainties still remain, but confirm the viability of such processes for the LHC. Pioneering studies which will be possible in the near future at the Tevatron , on the evaluation of experimental possibilities using outgoing (anti)proton tagging, on the resolution achievable with missing mass methods and with information on the Pomeron remnants, can be used to pin down remaining theoretical uncertainties. It can upgrade diffractive production to a complementary tool for the analysis of the Higgs boson characteristics at the LHC.

Our aim is to give predictions for Higgs boson production at the LHC based on inclusive dijet production at colliders via DPE. Thus, we i) normalize the theoretical predictions to the observed dijet rate at the Tevatron ($`p\overline{p}`$ collisions with $`\sqrt{s}=1.8`$ TeV), and assume the obtained normalization factor is also valid at the LHC ($`pp`$ collisions at $`\sqrt{s}=14`$ TeV), ii) obtain a prediction for the Higgs boson production cross-sections and event rates at the LHC and, iii) discuss how the experimental opportunities at the LHC can be used for precision measurements.

In section 2, we use as a starting point our model  based on the extension to inclusive diffractive production of the Bialas-Landshoff exclusive model for Higgs boson and heavy flavor jet production . We showed  that this is able to reproduce the observed distributions, in particular the dijet mass fraction spectrum, the normalization being fixed from experiment.

The main lesson of our study is that an interesting potential for the Higgs boson studies at the LHC can be expected in double proton tagged experiments. In section 3 , we derive the predicted number of events as a function of $`M_H`$, depending on experimental cuts and the Higgs decay channel, and in section 4 the potentialities for Higgs mass reconstruction.

2. Formulation. Let us introduce the formulae for inclusive Higgs boson and dijet production cross-sections via DPE :

$`d\sigma _H^{incl}`$ $`=`$ $`C_H\left({\displaystyle \frac{x_1^gx_2^gs}{M_H^2}}\right)^{2ϵ}\delta \left(\xi _1\xi _2{\displaystyle \frac{M_H^2}{x_1^gx_2^gs}}\right){\displaystyle \underset{i=1,2}{}}\left\{G_P(x_i^g,\mu )dx_i^gd^2v_i{\displaystyle \frac{d\xi _i}{1\xi _i}}\xi _{i}^{}{}_{}{}^{\alpha ^{}v_i^2}\mathrm{exp}\left(2v_i^2\lambda _H\right)\right\},`$ (1)
$`d\sigma _{JJ}^{incl}`$ $`=`$ $`C_{JJ}\left({\displaystyle \frac{x_1^gx_2^gs}{M_{JJ}^2}}\right)^{2ϵ}F_{JJ}\delta ^{(2)}\left({\displaystyle \underset{i=1,2}{}}(v_i+k_i)\right){\displaystyle \underset{i=1,2}{}}\left\{G_P(x_i^g,\mu )d\xi _id\eta _id^2v_id^2k_i\xi _{i}^{}{}_{}{}^{\alpha ^{}v_i^2}\mathrm{exp}\left(2v_i^2\lambda _{JJ}\right)\right\},`$ (2)
where $`x_1^g,x_2^g`$ define, on each side (see Fig.1), the fraction of the Pomeron’s momentum carried by the gluons involved in the hard process and $`G_P(x_{1,2}^g,\mu ),`$ is, up to a normalization, the gluon structure function in the Pomeron extracted  from HERA experiments; $`\mu ^2`$ is the hard scale (for simplicity kept fixed at $`75`$GeV$`^2,`$ the highest value studied at HERA; we neglect the small  contribution of quark initiated processes in the Pomeron); $`\eta _1,\eta _2`$ are the rapidities of the two jets and are defined as a function of the other kinematical variables by

$$m_{T1}^fe^{\eta _1}+m_{T2}^fe^{\eta _2}=\xi _1x_1^g;m_{T1}^fe^{\eta _1}+m_{T2}^fe^{\eta _2}=\xi _2x_2^g,$$
(3)
where $`m_{Ti}^f`$ are the transverse mass of the quark with flavor $`f.`$

The formulae (2) are written for a Higgs boson of mass $`M_H`$ and two jets (of total mass $`M_{JJ}`$), respectively. The Pomeron trajectory is $`\alpha (t)=1+ϵ+\alpha ^{}t`$ ($`ϵ.08,\alpha ^{}.25GeV^2`$), $`\xi _{1,2}(<0.1)`$ are the Pomeron’s fraction of longitudinal momentum, $`v_{1,2},`$ the 2-transverse momenta of the outgoing $`p\overline{p}`$, $`k_{1,2}`$ those of the outgoing quark jets, $`\lambda _H2GeV^2`$ (resp. $`\lambda _{JJ}3GeV^2`$) the slope of the non perturbative coupling for the Higgs boson (resp. dijets), and the constants $`C_H,C_{JJ}`$ are normalizations including a non-pertubative gluon coupling , appreciably cancelled in the ratio $`C_H/C_{JJ}.`$

The dijet cross-section $`\sigma _{JJ}`$ depends on the $`gg\overline{Q}^fQ^f`$ and $`gggg`$ cross-sections . This gives for five quark flavors

$`F_{JJ}={\displaystyle \underset{f}{}}F_{\overline{Q}^fQ^f}\left(\rho ^f\right)+54F_{gg}\left(\rho ^{gg}\right);\rho ^f{\displaystyle \frac{4m_{T1}^fm_{T2}^f}{M_{\overline{Q}^fQ^f}^2}};\rho ^{gg}{\displaystyle \frac{4p_{T1}p_{T2}}{M_{gg}^2}},`$ (4)
$`F_{\overline{Q}^fQ^f}{\displaystyle \frac{\rho ^f}{m_{T1}^{2f}m_{T2}^{2f}}}\left(1{\displaystyle \frac{\rho ^f}{2}}\right)\left(1{\displaystyle \frac{9\rho ^f}{16}}\right);F_{gg}{\displaystyle \frac{1}{p_{T1}^2p_{T2}^2}}\left(1{\displaystyle \frac{\rho ^{gg}}{4}}\right)^3.`$ (5)
The colour factor $`54`$ appears in the ratio of gluon jets vs. quark jets partonic cross-sections .

Note that the $`gg\overline{Q}^fQ^f`$ cross section depend on transverse and not on rest quark masses. Thus, all 5 quark flavors sizeably contribute to the dijet cross-section. This is to be contrasted with the exclusive case which is proportional to rest masses , and thus considerably smaller.

The physical origin of formulae (2) is the following: since the overall partonic configuration is produced initially by the long-range, soft DPE interaction, we assume that, up to a normalization, the inclusive cross-section is the convolution of the “hard” $`partonsHiggsboson,`$ (or $`partonsjets`$) subprocesses by the Pomeron structure function into gluons, see Fig.1. The expected factorization breaking of hadroproduction will appear in the normalization through a renormalization of the Pomeron fluxes, which are not the same as in hard diffraction at HERA. Indeed, this ansatz remarkably reproduces the dijet mass fraction seen in experiment, see Ref.. This model has been successfully applied  to Tevatron data on dijets and to predictions for Higgs production possibilities at the same accelerator .

3. Predictions. We can now give predictions for the Higgs boson production cross sections in DPE events at the LHC, i.e. with $`\xi _{1,2}<0.1`$, by scaling our results by the same factor used for the CDF measurement on dijet cross sections, which means increasing it by a factor 3.8 . The results are given in Table 1 (first column) and in Fig. 2. We note the high values of the cross-sections. Since the typical luminosity for the LHC will be of the order of 10-100 fb-1/year, this leads to several thousand Higgs particles diffractively produced per year, even at low luminosity. It is of course imperative to study the corresponding background, on which we will comment after final selection in section 4. Hence for the inclusive channel the cross section is large, much larger than recent calculations for the exclusive channel (see Ref.-b). In Ref.-a, similar conclusions are reached (note however -c).

In Fig. 2, we show the effects of the acceptance of the possible roman pots detectors at the LHC, which are used in conjunction with a central detector. Following ideas presently discussed in a common study group of the central detector CMS  and the elastic/soft diffraction experiment TOTEM , which both will use the same interaction region at the LHC, we choose four possible configurations for roman pot detectors to measure the scattered protons. The used acceptance numbers are based on . The first one (see, Config.1 on Fig.2) has roman pot detectors located in the warm region of the LHC respectively at 140-180 meters and 240 meters and assumes a good acceptance for protons with $`|t|<2`$ GeV2, and $`\xi >0.01`$. The second one (Config.2) considers only roman pots at 140-180 meters  and gives a good acceptance only for $`|t|<1.5`$ GeV2, and $`\xi >0.02`$. Config.3 assumes the presence of roman pot detectors in the cold region of the LHC at about 425 meters and gives a good acceptance for $`|t|<2`$ GeV2, and $`0.002<\xi <0.02`$. Certainly the latter will be challenging both from the machine and experimental point of view, but Fig.2 demonstrates that such detectors are needed to obtain a good acceptance for low mass Higgs production. Config.4 corresponds to the full system using all detectors. In Table 1, the acceptance of the roman pot detectors in the case of Config.4 is taken into account, and we give the number of events for 10 fb-1 in the different Higgs decay modes.

4. Higgs boson mass reconstruction. The advantage of DPE events with respect to standard Higgs boson production lies in offering a potential to reconstruct the Higgs particle parameters more precisely. For example, one can hope to obtain a very precise Higgs mass reconstruction if one can tag and measure both the protons in the roman pot detectors as well as the Pomeron remnants.

In Fig. 3 (upper part), we show the distribution in pseudo-rapidity of the tagged proton (highest $`|\eta |`$), the Pomeron remnants at the parton level (medium $`|\eta |`$) and the Higgs decay products for a Higgs mass of 120 GeV in our model. In Fig. 3 we also give the size of the rapidity gap between the tagged proton and the Pomeron remnant in the case of a Higgs mass of 120 GeV (middle left), 700 GeV (middle right). In the last row of this figure we show the distance between the Pomeron remnant and the nearest jet from the Higgs, for the two Higgs masses. The rapidity distance is large at the parton level. This region will be however mostly filled with soft particles from QCD radiation and from hadronization of the partons. We nevertheless expect that the remnants will remain visible after a cut on soft activity***Such a cut may anyway be required in the analysis to reduce the effects of soft inelastic overlaid pile-up events due to multiple interactions per bunch crossing at the LHC. (e.g. particles below 1 GeV).

In Fig. 4, we describe the results of the Higgs boson mass reconstruction assuming one is able to select and measure the Pomeron remnants. Then the Higgs boson mass can be reconstructed by applying quadri-momentum conservation to all particles in the final state, namely the Higgs boson, the scattered protons in the roman pot detectors, and the Pomeron remnants. The energy $`E=\sqrt{\xi _1\xi _2s}`$ is used to produce the Higgs boson and the Pomeron remnants. Detecting these remnants requires the presence of detectors with an acceptance at high pseudo-rapidity, ideally up to $`|\eta |=10`$ (see Fig. 3), but already taggers up to a rapidity of 7.5-8  give a good acceptance for a Higgs boson with a mass of 120 GeV. With such taggers, it is possible to reconstruct Higgs boson massesThe precision obtained on the Higgs boson mass reconstruction using standard events is quite high for high Higgs boson masses. Our method is especially useful at low Higgs masses where the measurement is harder for standard events. up to about 600 GeV.

The quality of the reconstruction of the remnants needs to be demonstrated after including hadronization and detector effects, and are subject to a future detailed study. Meanwhile we assume it can be done with a resolution of $`100\%/\sqrt{E}`$ (resp. $`300\%/\sqrt{E}`$ ) in an optimistic (resp. more pessimistic) scenario. The mass distribution is then determined from the missing mass measurement from the scattered protons, and the remnants are subtracted. The smearing on the resulting Higgs mass distribution is mainly due to the Pomeron remnant measurements, hence a good resolution can be obtained when the energy of the Pomeron remnants is small, i.e. a configuration nearer to the exclusive case.

In Fig. 4, we display the resolution (resp. 2.1, 4.0, 4.6 and 6.6 GeV) on the Higgs boson mass reconstruction for four different cuts on the Pomeron remnant energy (resp. 20, 50, 100 and 500 GeV) and for the optimistic scenario. This does not take into account the additional resolution smearing of 1-2 GeV expected from the missing mass analysis of the scattered protons . The plot with the best resolution (2.1 GeV) is shown for a luminosity of 30 fb-1. When the configuration is close to an exclusive process, i.e. the remnant energy is less than 20 GeV, this leads respectively to a resolution of 2.1, 3.6 and 4.7 GeV for a Higgs boson mass of 120, 200 and 500 GeV. In the more pessimistic scenario, the resulting Higgs mass resolution is about 7 GeV for a 120 GeV Higgs. A good coverage in pseudo-rapidity will be essential to be able to precisely measure the Higgs boson parameters. Note that the events showing little energy for the Pomeron remnants have a low value of $`\xi `$, since $`M_H\sqrt{\xi _1\xi _2s}`$, which leads to $`\xi _1\xi _27.10^5`$. Hence roman pot detectors in the region of about 400 m from the interaction point will be essential.

At the LHC it is also important to consider background events. While a full study is deferred to a follow up paper, we determined that the signal over background ratio is enhanced compared to the non diffractive case because of the good resolution on the dijet mass and the cut on the mass window. Initial studies indicate that the $`b\overline{b}`$ channel might be interesting to look for Higgs in the diffractive mode.

To summarize, we have shown that the diffractive inclusive Higgs production leads to large event rates at the LHC. A Higgs mass reconstruction with good precision is possible if both protons in the final state can be tagged with roman pot detectors and if the Pomeron remnants can be measured in the forward region with sufficient resolution. This channel and method will be especially useful in the low mass Higgs region where the standard methods for Higgs measurements at the LHC are challenging.

REFERENCES

TABLE

FIGURES

Figure 1

Production scheme.

$`x_i1\xi _i,v_i`$ are the longitudinal and transverse 2-momenta of the diffracted (anti)proton (see formula (2) and text for the other kinematical notations).

Figure 2

Diffractive Higgs boson production cross section

Upper plot: number of Higgs boson events for 10 fb-1 as a function of $`M_H`$ obtained for different roman pot configurations (see text). Bottom plots: Diffractive Higgs boson production cross section as a function of $`M_H`$ for the LHC (and the Tevatron). The standard inclusive Higgs boson production cross section is also shown for comparison.

Figure 3

Pseudo-rapidity distributions

Upper plot: pseudo-rapidity distributions of the tagged protons, Pomeron remnants (parton level) and Higgs boson decay products for $`M_H=120GeV;`$ Medium plots from left to right: rapidity gap distribution between the tagged proton and the Pomeron remnant for two cases $`M_H=120GeV,M_H=700GeV;`$ Bottom plots: Distance between the Pomeron remnant (parton level) and the nearest jet from the Higgs boson, for $`M_H=120GeV,M_H=700GeV.`$

Figure 4

Higgs mass resolution

The resolution on the Higgs boson mass is shown after four different cuts on the Pomeron remnant energies at 20, 50, 100 and 500 GeV for a luminosity of 30 fb-1.


text:
# On testing the violation of the Clausius inequality in nanoscale electric circuits

## 1  Introduction

The application of thermodynamics to electric circuits has a long and remarkably fruitful history ny ; leon ; landauer ; meixner ; strat ; chu . In the late twenties, by applying general principles of thermodynamics — in particular, the second law — Nyquist ny  deduced the spectrum of the fluctuation force acting in an equilibrium electric circuit. This result was much later confirmed by microscopic approaches strat ; haake ; denker ; weiss ; klim  and became known as the Nyquist spectrum. Nearly twenty years later Brillouin leon  applied the second law to analyze a circuit containing rectifying elements. Another formulation of the second law, the Clausius inequality, was considered in the context of electric circuits by Landauer landauer . The equilibrium thermodynamics of linear and non-linear circuits was thoroughly analyzed by Stratonovich strat . Further research in this field was stimulated by two facts: first, by the technical importance of circuits in electronics, and second by their feasibility, which allows to create experimental conditions close to those in theory chu .

In view of these successful applications of thermodynamics, one naturally expects that electrical circuits can play also a complementary role by acting as experimental and theoretical laboratories for testing new ideas and results in statistical thermodynamics itself. The present paper makes such an attempt in the context of our recent discussion of the applicability of the second law to quantum systems coupled to thermal baths AN ; kapur . The general philosophy of the approach is that thermodynamic relations are not introduced axiomatically or phenomenologically, but should be derived from first principles, namely the laws of quantum mechanics. For linear systems, e.g. a set of harmonically bounded Brownian particle interacting with a quantum thermal bath, this program can be carried out exactly. As the main result we were able to check some formulations of the second law, whose validity in the classical domain was numerously confirmed via analogous approaches meixner ; landauer ; strat . One of these formulations, the Clausius inequality, appeared to be broken in the low temperature quantum regime. Here we reformulate this result for a quantum linear RLC circuit haake ; denker ; serge . Our purpose is rather straightforward: we explain that the above violation can be detected experimentally in low temperature mesoscopic circuits. To this end we analyze some known experimental results and show that several important parts of our proposal were already realized in experiment.

Our plan for the present paper is following. In section 2 we will briefly describe the quantum RLC circuit coupled with a thermal bath. We continue with explanation of the Clausius inequality in section 3. In the following section we analyze some experimental results, and in their context we make quantitative estimates for our effect. Our conclusions are presented in the last section.

## 2  RLC circuit and its Heisenberg-Langevin equations

### 1 Classical RLC circuit

The classical scheme of the simplest RLC circuit is well-known. It consist of capacity $`C`$, inductivity $`L`$ and resistance $`R`$. The loss of voltage across the resistance is given by the Ohm law: $`IR`$, where $`I=\mathrm{d}Q/\mathrm{d}t`$ is the current, and $`Q`$ stands for the charge. The capacitor enters the total voltage as $`Q/C`$. Finally, the inductive element induces a magnetic field with the flux $`\mathrm{\Phi }=LI`$, which in turn contributes to the voltage (Faraday’s law). Altogether, one finally obtains:

$`\dot{Q}={\displaystyle \frac{\mathrm{\Phi }}{L}},\dot{\mathrm{\Phi }}={\displaystyle \frac{Q}{C}}{\displaystyle \frac{R}{L}}\mathrm{\Phi }.`$ (2.1)
The first equation is just the definition of the current, and the second one expresses the fact that the total voltage in the closed circuit is zero. Apart from the term connected with the resistance, Eqs. (2.1) can be viewed as the canonical equation of motion generated by the Hamiltonian

$`H_S={\displaystyle \frac{\mathrm{\Phi }^2}{2L}}+{\displaystyle \frac{Q^2}{2C}},`$ (2.2)
where $`Q`$ and $`\mathrm{\Phi }`$ are the canonical coordinate and momentum. Within the language of Brownian motion the contribution of the resistance in Eq. (2.1) corresponds to the Ohmic friction with the damping coefficient $`R`$. In the same context $`C`$ corresponds to the inverse strength of the external harmonic potential, and $`L`$ corresponds to the mass of the Brownian particle.

### 2 Quantum RLC circuit

Eq. (2.2) makes obvious that for $`R=0`$ one can quantize the model regarding $`\mathrm{\Phi }`$ and $`Q`$ as the corresponding operators:

$`[Q,\mathrm{\Phi }]=i\mathrm{}.`$ (2.3)
Then Eqs. (2.1) are just the Heisenberg equations of the problem. The quantum description for electrical circuits became necessary at the beginning of 1980’s with the appearance of gravitational wave-measuring setups and Josephson junctions. These devices operate at low temperatures and are very susceptible to their environment, so that both the circuit and its photonic thermal bath have to be described quantum-mechanically. Since then the problem of quantization for the electrical circuits was considered in numerous contributions (see e.g. haake ; denker ; serge ) with special emphasis on the dissipative aspects of the problem. More recently the interest in this subject was renewed in the context of low-temperature mesoscopic circuits w1 ; flabby . Though within the classical approach the resistivity can be introduced phenomenologically, this is impossible for the quantum case, in particular because it will violate the Heisenberg relation. The cause is that even if Eq. (2.3) is valid at the initial moment, a non-Hamiltonian dynamics does not conserve it in time. Thus, the dissipative quantum situation should be investigated starting from a more fundamental level, i.e. by explicitly describing the thermal bath. The strategy here is exactly the same as when studying the dynamics of open quantum systems in general weiss : One models the resistance as an open chain of linear LC circuits (thermal bath) attached to the studied circuit, and then applies the standard canonical quantization scheme to the whole closed Hamiltonian system. In a second step one traces out the bath, since only the degrees of freedom of the initial circuit are considered to be observable. Since the bath consists of harmonic oscillators, this procedure can be realized explicitly. Omitting technicalities which can be found in haake ; denker ; weiss ; AN , we will write down the final quantum Langevin equations

$`\dot{Q}={\displaystyle \frac{\mathrm{\Phi }}{L}},`$ (2.4)
$`\dot{\mathrm{\Phi }}={\displaystyle \frac{Q}{C}}R\mathrm{\Gamma }{\displaystyle _0^t}dse^{\mathrm{\Gamma }(ts)}\dot{Q}(s)+\eta (t)`$
$`R\mathrm{\Gamma }e^{\mathrm{\Gamma }t}Q(0),`$ (2.5)
where $`\mathrm{\Gamma }`$ is the maximal frequency of the bath, and where $`\eta (t)`$ is the quantum Gaussian noise (random e.m.f.) with the Nyquist spectrum:

$`K(tt^{})={\displaystyle \frac{1}{2}}\eta (t)\eta (t^{})+\eta (t^{})\eta (t)`$ (2.6)
$`={\displaystyle \frac{\mathrm{}R}{\pi }}{\displaystyle _0^{\mathrm{}}}d\omega {\displaystyle \frac{\omega \mathrm{coth}\left(\frac{1}{2}\beta \mathrm{}\omega \right)}{1+(\omega /\mathrm{\Gamma })^2}}\mathrm{cos}\omega (tt^{}).`$
where $`\beta =1/k_BT`$, and we use units in which Boltzmann’s constant $`k_B=1`$.

If $`\mathrm{\Gamma }`$ is much larger than other frequencies of the problem (this is the most typical situation), then for $`t>0`$ one can get the Langevin equation (2.5) in a more standard form:

$`\dot{\mathrm{\Phi }}={\displaystyle \frac{Q(t)}{C}}RI(t)+\eta (t).`$ (2.7)
In the classical limit (large $`T`$) the spectrum (2.6) would become the Nyquist white noise spectrum

$`K(tt^{})=RT\mathrm{\Gamma }e^{\mathrm{\Gamma }|tt^{}|}2RT\delta (tt^{}),`$ (2.8)
but that regime will not be of our concern. Though in the classical situation the noise can be omitted at $`T=0`$, for the quantum case the presence of a resistivity without the corresponding noise is excluded.

Generally, one should keep the parameter $`\mathrm{\Gamma }`$ in Eq. (2.6) for the noise correlation function, since otherwise some divergences will occur. However, provided that $`\mathrm{\Gamma }`$ is large the concrete form of the cutoff function (here taken to be Lorentzian) is not essential AN ; weiss .

### 3 Stationary state of the circuit

Eq. (2.7) is linear, and can be solved exactly. We will not repeat the derivation of this solution, since it was thoroughly investigated in AN ; weiss . Starting from any initial state the circuits relaxes to its stationary state, where $`\mathrm{\Phi }`$ and $`Q`$ are independent random Gaussian quantities with zero averages: $`\mathrm{\Phi }=Q=0`$, and have the following dispersions haake

$`\mathrm{\Phi }^2={\displaystyle \frac{\mathrm{d}\omega }{2\pi }\frac{\omega ^2k(\omega )}{(1+\omega ^2/\mathrm{\Gamma }^2)[(\omega ^2\omega _0^2)^2+\omega ^2R^2/L^2]}},`$
$`Q^2={\displaystyle \frac{\mathrm{d}\omega }{2\pi }\frac{k(\omega )}{(\omega ^2\omega _0^2)^2L^2+\omega ^2R^2}},`$ (2.9)
$`k(\omega )=\mathrm{}R\omega \mathrm{coth}{\displaystyle \frac{\mathrm{}\omega }{2T}},`$
where $`\omega _0=1/\sqrt{LC}`$ is the frequency of the free circuit. Statistically these variables are independent, which is expressed by the relation $`Q\mathrm{\Phi }+\mathrm{\Phi }Q=0`$. Explicit formulas expressing $`Q^2`$ and $`\mathrm{\Phi }^2`$ in terms of di-gamma functions, are given in AN ; kapur .

The disorder present in the circuit is characterized by the occupied phase-space volume

$`\mathrm{\Sigma }={\displaystyle \frac{\mathrm{\Delta }\mathrm{\Phi }\mathrm{\Delta }Q}{\mathrm{}}}\sqrt{{\displaystyle \frac{\mathrm{\Phi }^2Q^2}{\mathrm{}^2}}}.`$ (2.10)
The lower bound $`\mathrm{\Sigma }=\frac{1}{2}`$ follows from the Heisenberg relation $`\mathrm{\Delta }\mathrm{\Phi }\mathrm{\Delta }Q\frac{1}{2}\mathrm{}`$. It means that the charge and the flux fluctuate close to their average values.

It is important to notice that in general the dispersions are not equal to their Gibbsian values:

$`\mathrm{\Phi }^2_\mathrm{G}={\displaystyle \frac{1}{2}}L\mathrm{}\omega _0\mathrm{tanh}{\displaystyle \frac{1}{2}}\beta \mathrm{}\omega _0,`$
$`Q^2_\mathrm{G}={\displaystyle \frac{1}{2}}C\mathrm{}\omega _0\mathrm{tanh}{\displaystyle \frac{1}{2}}\beta \mathrm{}\omega _0,`$ (2.11)
which are obtained by assuming a Gibbs distribution for the circuit, valid for a weak coupling with the bath, i.e. when taking $`R0`$. That is why $`\mathrm{\Phi }^2_\mathrm{G}`$ and $`Q^2_\mathrm{G}`$ do not contain the resistance $`R`$ anymore, in contrast to the general expressions for $`\mathrm{\Phi }^2`$ and $`Q^2`$, presented above.

It is natural to identify the average energy stored in the circuit with

$`UH_S={\displaystyle \frac{\mathrm{\Phi }^2}{2L}}+{\displaystyle \frac{Q^2}{2C}}.`$ (2.12)
There is a general argument why the dispersions $`\mathrm{\Phi }^2`$ and $`Q^2`$ are not equal to their Gibbsian values AN ; kapur . For $`T0`$ the Gibbs distribution predicts that the circuit is in the ground state of its Hamiltonian $`H_S`$. Indeed, it can be checked that when values (3) are inserted into (2.12), one gets $`U=\frac{1}{2}\mathrm{}\omega _0`$, just the exact ground state energy of the free (i.e. $`R=0`$) circuit. In quantum mechanics two interacting system are typically not in pure states, even though the overall state of the total system may be pure. This is the intriguing property of quantum entanglement. Thus, we should not expect that a quantum circuit interacting non-weakly with its low temperature bath will be found in a pure state. The approximate equalities $`\mathrm{\Phi }^2\mathrm{\Phi }^2_\mathrm{G}`$, $`Q^2Q^2_\mathrm{G}`$ are valid only for two particular cases: the weak-coupling situation, where in (2.9) one takes $`R0`$, and the classical case $`\mathrm{}/T0`$, where the temperature of the bath is so high that all signs of the quantum effects disappear. In both these situations the entanglement is very weak.

## 3 Clausius inequality

Let one of the parameters of the circuit (e.g. the inductivity $`L`$) be varied by an external source from $`L`$ to $`L+\mathrm{d}L`$, in a certain time interval. The variation is assumed to be very slow, so that at any moment the distributions of the flux and the charge are still given by (2.9) with the instantaneous inductance $`L=L(t)`$. The variation itself is a accompanied by the work done by the external source. A part of that work is stored in the circuit, and the rest is transferred to the bath as heat. The energy budget of the variation is given by the first law:

$`{\displaystyle \frac{\mathrm{d}U}{\mathrm{d}L}}={\displaystyle \frac{\mathrm{¯}\mathrm{d}W}{\mathrm{d}L}}+{\displaystyle \frac{\mathrm{¯}\mathrm{d}𝒬}{\mathrm{d}L}},{\displaystyle \frac{\mathrm{¯}\mathrm{d}W}{\mathrm{d}L}}={\displaystyle \frac{H_S}{L}}={\displaystyle \frac{\mathrm{\Phi }^2}{2L^2}},`$ (3.1)
where $`\mathrm{d}U`$ is the change of the energy stored in the circuit, $`\mathrm{¯}\mathrm{d}W`$ is the work done by external source on the system, and the difference between them, the heat $`\mathrm{¯}\mathrm{d}𝒬`$, is the energy that goes from the bath to the system keizer ; klim ; balian ; AN .

Thermodynamics imposes a general relation between the heat received by the circuit and the change of its phase-space volume $`\mathrm{d}\mathrm{\Sigma }`$. This statement was proposed by Clausius in the last part of the nineteenth century, and became established as one of the formulations of the second law klim ; balian . There are several levels of mathematical rigor by which the Clausius formulation can be presented keizer ; klim ; balian ; AN . For our present purposes it will be enough to use the simplest version AN ; kapur : If the the circuit receives from the bath a positive amount of heat $`\mathrm{¯}\mathrm{d}𝒬>0`$, then its phase-space volume is increased: $`\mathrm{¯}\mathrm{d}\mathrm{\Sigma }>0`$. On the other hand, if the circuit is subjected to the squeezing of its phase-space volume: $`\mathrm{d}\mathrm{\Sigma }<0`$, then it has to release heat to the bath: $`\mathrm{¯}\mathrm{d}Q<0`$. In formulas it reads:

$`\mathrm{¯}\mathrm{d}𝒬>0\mathrm{d}\mathrm{\Sigma }>0;`$
$`\mathrm{d}\mathrm{\Sigma }<0\mathrm{¯}\mathrm{d}𝒬<0.`$ (3.2)
In the classical domain everybody had a chance to observe the validity of the Clausius formulation when looking at a squeezed substance which heats its environment (e.g. a working pomp), or at a heated substance which tends to increase its volume (e.g. boiling water). For the reader who is familiar with the formal structure of thermodynamics we mention that the Clausius formulation can be presented as the Clausius inequality $`\mathrm{¯}\mathrm{d}𝒬T\mathrm{d}S`$, where $`S`$ is the entropy of the system For our circuit the so-called von Neumann entropy reads AN

$`S=(\mathrm{\Sigma }+{\displaystyle \frac{1}{2}})\mathrm{ln}(\mathrm{\Sigma }+{\displaystyle \frac{1}{2}})(\mathrm{\Sigma }{\displaystyle \frac{1}{2}})\mathrm{ln}(\mathrm{\Sigma }{\displaystyle \frac{1}{2}}),`$ (3.3)
which is well a behaved function, since, as we discussed, the variable $`\mathrm{\Sigma }`$ is larger than or equal to $`\frac{1}{2}`$. It starts at $`S(\frac{1}{2})=0`$, increases monotonically, and behaves for large $`\mathrm{\Sigma }`$ as $`S=\mathrm{ln}\mathrm{\Sigma }+1+𝒪(1/\mathrm{\Sigma })`$.

Eqs. (3) follow from assuming $`\mathrm{¯}\mathrm{d}QT\mathrm{d}S`$ upon noticing $`\mathrm{d}S+\mathrm{d}\mathrm{\Sigma }`$ AN ; kapur . In particular, for $`T=0`$ this inequality produces another version of the Clausius formulation: No heat can be extracted from a zero temperature thermal bath. The remaining inequality $`𝒬(T=0)0`$ says that heat can only be dumped into the bath.

As can be checked directly, if the dispersions of the flux and charge have their Gibbsian values (3), the Clausius statement is valid. This fact has received a special attention in the context of electrical circuits landauer ; strat . More generally, any statistical system which in its stationary state is described by Gibbs distribution has to satisfy the Clausius formulation keizer ; klim ; balian ; AN . So it is interesting to ask what will happen with the Clausius formulation if the temperature of the bath will be low enough, i.e. in the quantum situation. Notice that the physical relevance of this question is exactly the same as in the classical situation, since it is expected that thermodynamical relations should not change upon lowering the temperature. As we argued above, the dispersions $`\mathrm{\Phi }^2`$, $`Q^2`$ are in general not Gibbsian, and the Clausius inequality need not be satisfied. Moreover, as was shown in AN ; kapur  it can be violated in the quantum regime. Here we will present these results in the context of RLC circuits.

First of all, we notice that there is a general result $`\mathrm{¯}\mathrm{d}𝒬/\mathrm{d}L0`$ valid in all ranges of the parameters kapur . To see the violation of the Clausius formulation we show that one can have $`\mathrm{d}\mathrm{\Sigma }/\mathrm{d}L0`$. We consider low temperatures, i.e. the quantum frequency $`T/\mathrm{}`$ is comparable with at least one of other frequencies $`\omega _0`$, $`1/(CR)`$ and $`R/L`$ involved in the problem. Depending on the value of the quality factor $`\omega _0L/R`$ one can obtain from (2.9) two extreme cases kapur :

$`{\displaystyle \frac{\mathrm{d}\mathrm{\Sigma }^2}{\mathrm{d}L}}={\displaystyle \frac{R}{4L^2\omega _0}}\mathrm{ln}\left({\displaystyle \frac{\mathrm{\Gamma }}{\omega _0}}\right),\mathrm{for}{\displaystyle \frac{\omega _0L}{R}}1;`$ (3.4)
$`{\displaystyle \frac{\mathrm{d}\mathrm{\Sigma }^2}{\mathrm{d}L}}={\displaystyle \frac{1}{\pi ^2L}}\mathrm{ln}\left({\displaystyle \frac{\mathrm{\Gamma }L^2}{CR^3}}\right),\mathrm{for}{\displaystyle \frac{\omega _0L}{R}}1.`$ (3.5)
Recall that $`\mathrm{\Gamma }`$ is assumed to be much larger than any other frequency, so that both logarithms are positive, implying that in both cases $`\mathrm{d}\mathrm{\Sigma }/\mathrm{d}L`$ is negative. The first case is realized in case of high quality (weak damping); it is then natural that $`\mathrm{d}\mathrm{\Sigma }`$ is proportional to the small inverse quality, since for $`R=0`$, $`\mathrm{\Sigma }`$ is just equal to $`\frac{1}{2}`$ (recall that the temperature is low) and, thus, does not vary with $`L`$. It is seen also that, apart from a small prefactor, $`\mathrm{d}\mathrm{\Sigma }`$ is multiplied by the logarithm of a large number. The second equation describes the low quality situation, and here $`\mathrm{d}\mathrm{\Sigma }`$ is just proportional to the logarithm of a large number. This makes the situation especially interesting, since $`L\mathrm{d}\mathrm{\Sigma }^2/\mathrm{d}L`$ is at least of order unity. For both above cases the change of heat is given by kapur :

$`{\displaystyle \frac{\mathrm{¯}\mathrm{d}𝒬}{\mathrm{d}L}}={\displaystyle \frac{\mathrm{}R}{2\pi L^2}}>0.`$ (3.6)
Two things have to be noted with this formula: it does not depend on $`\mathrm{\Gamma }`$, not even through a logarithm, and its ratio to the ground-state energy $`\mathrm{}\omega _0`$ of the circuit just produces the quality factor: $`\mathrm{}\omega _0/\mathrm{\Delta }𝒬L\omega _0/R`$, where $`\mathrm{\Delta }𝒬L\mathrm{¯}\mathrm{d}𝒬/\mathrm{d}L`$. So this zero-temperature heat is potentially observable for low quality circuits. Notice that the very existence of the positive zero-temperature heat contradicts the Clausius inequality.

It should be mentioned that there is a widespread argument against a positive zero-temperature heat, stating: Since at $`T=0`$ the bath is in its ground state, it cannot provide energy to the circuit. This is clearly incorrect, because if the circuit and the bath do interact, the bath by itself cannot be in its ground state. It is always in a mixed state, and this is the property of quantum entanglement. Changing a parameter of the junction can lead to a transfer of zero-point energy from the bath to the junction, and this should be identified with heat, since it is arising from the unobservable bath modes.

## 4 Experimental results

In the present section we will briefly discuss the possibilities of experimental detection of the violation of the Clausius formulation. In general, one needs to observe $`\mathrm{\Phi }^2`$ and $`Q^2`$ for several different values of the inductivity $`L`$. These are sufficient to recover the corresponding changes of the energy, the phase-space volume and the work according to formulas (2.12, 2.10, 3.1) respectively. In the second step one can check the consistency of the results by observing directly the work done by the external source, as can be done using an additional control circuit book . The observed work is then subtracted from the total energy to get the heat and to confirm $`\mathrm{¯}\mathrm{d}𝒬(T0)0`$ and $`\mathrm{¯}\mathrm{d}𝒬/\mathrm{d}L>0`$. Altogether, the main challenge of the experimental observation is in observation of the variances.

We are not aware of experiments which measure both $`\mathrm{\Phi }^2`$ and $`Q^2`$ directly. However, there are several experiments which report indirect observations of the variances in different regimes. In w1  the authors considered mesoscopic electrical circuits in the context of single charge tunneling. The used circuits had thickness of the order 10 nm and wideness of the order 1 $`\mu `$m. The observations allowed indirect determination of $`Q^2`$. With the subsequent improving made in flabby , the correspondence with the theoretical expression (2.9) is perfect. The observations were done with $`C=`$4.5 fF, $`L=`$4.5 nH and for $`R`$ in the range $`10^110^3`$ k$`\mathrm{\Omega }`$, which corresponds with the quality factor varying from $`10^1`$ to $`10^3`$. To avoid thermal noises, the circuits were cooled down to $`20`$ mK. At such a low temperature quantum effects are really dominating, since the quantum frequency $`T/\mathrm{}10^8`$ s<sup>-1</sup> is comparable with the system’s characteristic frequencies $`\omega _010^910^{10}`$ s<sup>-1</sup>, $`R/L10^8`$ s<sup>-1</sup> and $`1/(RC)10^9`$ s<sup>-1</sup>.

Let us now estimate the outcome of our effect with the above parameters. Taking $`R=10^3`$ k$`\mathrm{\Omega }`$ one gets from (3.6) $`\mathrm{\Delta }𝒬L\mathrm{¯}\mathrm{d}𝒬/\mathrm{d}L10^{19}`$ J $`1`$ eV, an observable effect. On the other hand, restoring Boltzmann’s constant, the right hand side of the Clausius inequality $`k_BT\mathrm{\Delta }Sk_BT`$ takes a much smaller value, since for $`T=20`$ mK one has $`k_BT10^{25}`$J $`10^6`$ eV. Thus to verify the violation of the Clausius inequality it suffices to take the sign of $`\mathrm{\Delta }L`$ positive, which brings a positive $`\mathrm{\Delta }𝒬`$.

## 5  Conclusion.

The present paper discusses the Clausius inequality, one of the formulations of the second law, in the context of equilibrium RLC circuits. Following references AN ; kapur  it is confirmed that this inequality is broken if the bath temperature is low enough, namely, if the characteristic quantum time-scale $`\mathrm{}/T`$ is comparable with other relevant times of the circuit. The result can be briefly summarized as follows: localization of the system, i.e. decrease of its entropy or phase-space volume, can be connected with absorption of heat from the bath. This is in a sharp contrast with the classical experience, where localization occurs with emission of heat. We provide a simple and sufficiently general formula (3.6), which describes the effect at low temperatures.

One of our main purposes was to compare our result with recent experiments done on nanoscale low-temperature circuits w1 ; flabby . This comparison led us to conclude that an experimental verification of the Clausius inequality breaking is fully within the reach of modern experiments. It is, therefore, hoped that the present paper will stimulate further experimentation on the issue whether non-thermodynamic energy flows occur in nature.

## Acknowledgment

This work is part of the research programme of the ‘Stichting voor Fundamenteel Onderzoek der Materie’, which is financially supported by the ‘Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)’.


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# References for tensile strength of vitreous silica fibers at room temperature. (Compiled by Andri Gretarsson, 7/99)

## References for tensile strength of vitreous silica fibers at room temperature.

(Compiled by Andri Gretarsson, 7/99)

Many measurements have been reported on the breaking strength of fibers manufactured from naturally occurring, and synthetic, vitreous silica. Values reported for the tensile strength of fibers at room temperature vary greatly, from less than 100 MPa to about 9 GPa. (See Fig. 1.) The highest strengths are exhibited by untreated but carefully drawn and carefully handled, so-called “pristine,” fused silica fibers. With proper manufacture and handling, it seems possible to obtain extremely high tensile strengths, on the order of several gigapascals at room temperature, in fibers with diameters as large as 1 mm. Reduction in the strength is believed to be primarily due to microcracks induced by normal handling and abrasion rather than by cooling during manufacture or by aging.


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# Phonon anomaly at the charge ordering transition in 1T-TaS2

## I Introduction

### I.1 Transition metal chalcogenides

Transition metal chalcogenides (TMC) form a group of compounds which can be characterized by an X-M-X structure, where X is a chalcogen and M is a transition metal.Wilson and Yoffe (1969) The majority of TMC are layered compounds with a hexagonally-packed metal layer sandwiched between two chalcogen layers making an X-M-X sandwich. These three-layer sandwiches are weakly bound to each other by weak force, leading to a quasi-two-dimensional behavior in these compounds.

Different arrangements between layers within the sandwich lead to a variety of so-called polytypic modifications. These are indicated by the corresponding prefix to the name of compound. In particular, the pure octahedral coordination of the metal atom by chalcogen atoms is denoted by 1T, the pure trigonal prismatic coordinations are denoted by 2H, 3R or 4Hc, and mixed coordinations are denoted by 4Hb or 6R Wilson and Yoffe (1969). Quasi-two-dimensional structure of these materials results in a variety of unique properties. In particular 1T-TaS2, which is the subject of this report, was one of the first compounds where a charge density wave (CDW) was experimentally observed.Wilson and Yoffe (1969) In this compound the tantalum atoms are octahedrally coordinated by sulphur atoms (see Fig.1, left panel).

The development of the CDW in 1T-TaS2 yields two metal-to- insulator (MI) transitions at 350 K and 180 K, with the latter transition demonstrating hysteresis. When the crystal is cooled down the transition is at $``$ 180 K, whereas when it is warmed up from temperatures below 180K the transition occurs at $``$ 230K.

The physics of this compound can be understood in terms of the interaction between the CDW and the crystal lattice. MI transitions separate the phase diagram into three regions. At temperatures above 350K there is an incommensurate charge density wave, which becomes nearly commensurate at 350 K. This process is accompanied by the first MI transition and the formation of a domain structure. Finally at the second MI transition the CDW becomes completely commensurate. The hysteresis of the second transition is related to the domain structure.

1T-TaS2 has been intensively studied with many different methods. Recently, the interest in this material was revived mainly due to substantial improvements in angle-resolved photoemission spectroscopy (ARPES). In their ARPES studies of this compound Pillo et al.Pillo et al. (2001) observed a rich electronic structure near the Fermi level, with a strong indication of the opening of the gap of $``$ 180 meV below the 180 K MI transition.

There is a variety of early infrared data on this material. Wilson and Yoffe (1969); Barker et al. (1975); Lucovsky et al. (1976); Karecki and Clayman (1976, 1979); Uchida and Sugai (1981) Since then, progress in infrared spectroscopy equipment has allowed for better sensitivity and resolution, as well as for broader frequency range measurements.

None of the existing publications gives a detailed analysis of the temperature dependance of the frequencies and linewidths of the infrared-active phonons. Neither is there a discussion of the effect of the hysteresis of the 180 K transition on optical data.

We undertook a systematic study of the 1T-TaS2 optical reflectance in the frequency range from far infrared to ultraviolet for the temperature range from 30 to 360 K. The effect of the hysteresis on the optical properties of the compound has been also addressed. In this short report we discuss our findings in the low-frequency range (below 1000 cm-1) with the main emphasis on the changes in phonon spectrum of the compound.

### I.2 The charge density wave and optical phonons in 1T-TaS2

Above the 350K-transition, the crystal structure of 1T-Ta$`S_2`$ can be described as a CdI2-type structure belonging to the space group $`D_{3d}^d,P\overline{3}2/m1`$. The unit cell contains one formula unit (3 atoms). As a result, one should expect 9 zone-center phonon modes. Group theory predicts the following symmetry in the modes.Uchida and Sugai (1981)

$$A_{1g}+E_g+2A_{2u}+2E_u$$

There are two Raman-active modes ($`A_{1g}+E_g`$) and two infrared-active modes ($`A_{2u}+E_u`$). The two remaining modes are acoustic phonons. Note that E-type modes are double degenerate.

Below 350 K the CDW becomes nearly commensurate, leading to domains with different orientations of the CDW. Finally at 180 K when the crystal is cooled down, the CDW becomes completely commensurate. This process is accompanied with the formation of the so-called $`\sqrt{13}`$a$`\times \sqrt{13}`$a$`\times `$13c “star of David” cluster. The right panel of Fig.1 illustrates this process. In particular, the Ta atoms in the center of the “star” become the corners of a new unit cell. The nearest neighboring Ta atoms move toward the “star”-center Ta atoms, and next nearest neighboring Ta atoms also move toward it. The displacement of the Ta atoms is accompanied by bulging of the S layersWilson et al. (1975); Fazekas and Tosatti (1979). The new unit cell has a $`C_i^1,P\overline{1}`$ symmetry. It contains 39 atoms and thus leads to a total of 117 modes. Polarized Raman measurements of Uchida et. alUchida and Sugai (1981) displayed the selection rules between A1g and Eg modes. It was argued that the symmetry of a single layer ($`C_{3i}^1,P3`$) can better describe this behavior. Following UchidaUchida and Sugai (1981) we expect 117 normal modes.

$$19A_g+20A_u+19E_g+20E_u$$

Thus, there are 38 Raman-active phonon modes ($`19A_g+19E_g`$) and 40 infrared-active modes ($`20A_u+20E_u`$). It is clear from this analysis that one should expect a dramatic increase in the number of modes in the low temperature phase. Some of these new modes are the former Brillouin-zone-boundary modes which become visible because of the increase of the unit cell.

## II Experimental

The 1T-TaS2 single crystals used in this work were grown by chemical vapor transport. This procedure yielded single crystals with a typical size of 10$`\times `$10$`\times `$0.2 mm3. Optical measurements were carried out on the optically smooth surfaces of the as-grown single crystals.

The reflectance was measured in the frequency range of 30–45,000 cm-1 (6 meV–5.5 eV) at several temperatures between 30 and 360 K. The sample temperature was maintained by mounting the crystal on the cold-finger of a He-flow cryostat. To cover a wide frequency range, we used three optical setups. A Bruker IFS 113V spectrometer was used for the far-infrared and midinfrared regions (50–4,500 cm-1; 6–550 meV), a Perkin-Elmer 16U grating spectrometer were used for the near infrared and visible region (3,800–20,000 cm-1; 0.5–2.5 eV). We observed no temperature dependence of the spectra above 20,000 cm-1. Therefore, in order to extend the data to higher frequencies (20,000-45,000 cm-1; 2.5–5.5 eV) we merged the spectrum at a given temperature with the room temperature reflectance spectrum obtained from a Zeiss grating spectrometer coupled with a microscope.

In order to analyze the optical properties of the sample we performed Kramers-Kronig transformation of the reflectance data. For temperatures above 360 K, we used the Drude-Lorentz model fit in the low frequency part of the spectrum. We calculated the reflectance and used the result for the low-frequency extrapolation. Below the transition, we assumed constant DC conductivity at zero frequency as a low frequency approximation. For the high frequency approximation, we used a week power law followed by free-electron-like behavior.

## III RESULTS AND DISCUSSION

### III.1 Low frequency optical conductivity and infrared-active phonons

The optical conductivity of 1T-TaS2 is shown in Fig.2 and 3. Notice the strong changes in both the low-frequency optical conductivity as well as in the phonon spectrum. The behavior of the low frequency conductivity is consistent with a decrease of dc conductivity due to the MI transitions, similar to earlier reported dataUchida and Sugai (1981). At 360 K the phonon modes are strongly screened by free carriers. Only modest traces of the phonon lines are noticeable. The phonon modes are followed by a pseudogap-like increase of the optical conductivity, with direct optical transitions observed at frequencies above 1eV. Observed changes of charge dynamics in 1T-$`TaS_2`$ will be discussed in forthcoming publication.

A decrease of the temperature below 360 K leads to a decrease of the low-frequency optical conductivity. A similar decrease is observed in dc-conductivity.Pillo et al. (2001) With this decreased free-electron Drude-conductivity the phonon modes become more pronounced. At 200 K one can clearly see at least eleven phonon modes at 54, 67, 102,113, 208, 258, 290, 305, 354, 376, 390. This number is much bigger than the expected two modes in the near-commensurate CDW phase, which could be related to local C$`{}_{}{}^{1}{}_{3i}{}^{}`$ symmetry already established in this phase.

As the temperature is lowered below $``$180 K, the low frequency conductivity drops to about one fifth of its value at room temperature; phonon peaks become clearly resolved and the pseudogap develops into a gap. We define this gap as the onset of the increase of the optical conductivity. In Fig.2, we estimate the value of the gap from the location of the intercept of the background low frequency optical conductivity at 30 K (50 $`\mathrm{\Omega }^1cm^1`$) and line representing increase of the optical conductivity (liner dependence on the log/log plot of Fig.2). From our data we estimate the gap to be of the order of 800 cm-1(100 meV).

At 30 K we clearly see at least 17 phonon modes, at 54, 67, 78, 99, 103, 106, 120, 205, 241, 256, 261 , 287, 292, 306, 356, 379 and 395 cm-1. At higher temperatures some of the modes become difficult to separate. For instance only in the low temperature spectra can we separate the triplet at 99, 103, and 106 cm-1, the doublet at 256 and 261 cm-1, and the doublet at 287 and 292 cm-1. The two modes at 54 and 208 cm-1 have the highest intensity. Note that the number of the modes observed in commensurate CDW phase is about half of what was expected from symmetry analysis.

The phonon modes are visibly separated into two groups, Fig.2. The first group occurs at frequencies below 130 cm-1 and the second group at the frequencies above 190 cm-1. Because Ta atoms are about five times heavier than S atoms, we assign the low frequency group to Ta vibrations and the upper to S vibrations.

We fitted all the observed phonon modes with Lorentzian lineshapes in order to obtain their frequency and linewidth. Than we plotted the frequency of the modes versus temperature and fitted these graphs with straight lines. Such an analysis allowed us to estimate the magnitude of the phonon frequency change with the temperature. We considered a change of 2 cm-1 over 300 K ($``$ 7x10-3 cm-1/K) as the threshold for our analysis. Therefore, only the slopes higher than this threshold are listed in Table 1.

All the modes other than the 208 cm-1 mode display the usual decrease of frequency with increase of temperature (negative slope). In contrast, the 208 cm-1 mode clearly shows anomalous behavior. As the temperature decreases the frequency of this mode decreases, i.e., this mode softens as shown in Fig.4. This overall change in frequency with temperature is one of the strongest among the phonon modes in 1T-TaS2; see Table 1.

The strongest change of frequency of the 208 cm-1 mode coincides with the 180 K metal-to-insulator transition, Fig.4. Therefore, we suggest that this mode is directly coupled to structural changes at the transition. Fazekas and TosattiFazekas and Tosatti (1979) proposed that the CDW formation affects not only the Ta layer but entire S-Ta-S sandwich. It was suggested that sulphur sheets bulge out at the star center. We propose that such a distortion should have an effect on the corresponding phonons. This hypothesis, however, should be corroborated by theory.

A somewhat similar softening of the Raman-active B1g phonon mode S.L.Cooper (1988); Sugai and Sato (1989); Friedl et al. (1990); Li (1991); Boekholt (1991); Reznik (1993); Leach (1995); Chen (1993); Altendorf (1993); Kakihana (1996); Devereaux et al. (1998) was observed in YBa2Cu3O7-δ single crystals and was attributed to the strong coupling of the superconducting gap to this phonon. E.I.Rashba and Sherman (1988); Friedl et al. (1990); Devereaux et al. (1995, 1998); Sherman et al. (1995a, b) We believe that bulging of the sulphur layers in 1T-TaS2 may result in a similar coupling to the gap in this material.

### III.2 The effect of the hysteresis on the spectrum

There is a definite hysteresis in the dc resistivity of 1T-TaS2. As a crystal is cooled down, the first MI transition occurs at 360 K and the second MI transition occur at approximately 180 K. However when 1T-TaS2 is heated from 30 K the same transition occurs at approximately 220 K. Figure3 demonstrates the effect of hysteresis on optical conductivity. The left panel corresponds to decreasing temperature whereas the right panel represents increasing temperature.

Both the phonon spectrum and the low frequency conductivity are effected by hysteresis. The effect is especially pronounced for 180 K and 200 K spectra. In particular, the 180 K and 200 K spectra in the left-hand panel of Fig.3 have low-frequency conductivities of the order of 250 $`\mathrm{\Omega }^1`$cm-1, whereas the corresponding spectra in the right-hand panel reveal five times smaller values.

The effect of hysteresis is also clear in the temperature dependence of the frequency and linewidth of the 208 cm-1 phonon. The frequency of the mode on the decreasing-temperature part of the hysteresis loop is bigger that that measured on the increasing-temperature part at the same temperature. This conclusion is also valid for the width of the mode. We checked the same effect for all other modes which could be separated above and below 180 K transition. We found that the effect is of the order of one wavenumber which is within experimental error. Corresponding data for 356 cm-1 mode are shown in the right hand panel of Fig.4. To our knowledge this is the first observation of such a phonon behavior in 1T-TaS2.

## IV Conclusions

We have presented the results of infrared measurements of 1T-TaS2. Both the 350 K and 180 K transitions are accompanied by strong changes in the low frequency ($`\omega <`$ 1000 cm-1) conductivity. We observed both additional phonon modes and an anomalous softening of the 208 cm-1 phonon at the 180 K transition. This effect shows hysteresis similar to that in dc resistivity. We believe that the softening of the phonon is directly related to the bulging of sulphur layers that accompanies the 180 K metal-insulator transition.

###### Acknowledgements.

Work at the University of North Florida was supported by Research Corporation Cottrel College Science award CC5290. Work at the University of Florida was supported by NSF grants DMR-9705108 and CTS-0082969. The work at the EPFL is supported by the Swiss F.N. in part through the NCCR “MaNEP”. L.V.G would like to thank E.Ya. Sherman for critical reading of this manuscript.