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# Break–Junction Tunneling on MgB2

## I Introduction

Approximately one and a half years after the discovery jNagamatsu01  of superconductivity in MgB2 a wealth of information about its properties has been collected. While its high critical temperature and simple crystal structure generated an initial flurry of activity, there is now an increasing interest in the nature of superconductivity in MgB2, as it appears to be one of the rare examples of a two–band superconductor.

Theoretically, such two–band behavior was proposed for MgB2 because the electronic system consists of two qualitatively different types of charge carriers, derived from boron $`\pi `$– and $`\sigma `$–bands, respectively ayLiu01 . The $`\pi `$–bands are three dimensional (3D), while the $`\sigma `$–bands are effectively restricted to two dimensions (2D). For convenience, these actual four bands are henceforward treated as two effective bands. Superconductivity is proposed to arise from electron–phonon coupling of the 2D band with a specific boron bond–stretching mode. That implies, that superconductivity originates from the $`\sigma `$–band and that superconductivity in the $`\pi `$–band is driven by that primary interaction. As a result, the properties of superconductivity are proposed to be different in both bands, provided the material is in the clean limit and the electronic systems do not strongly mix. The 2D band shows a large gap, $`\mathrm{\Delta }_L7.2`$ meV, whereas the 3D band shows a small gap, $`\mathrm{\Delta }_S2.4`$ meV, both closing at a joint critical temperature, $`T_c`$. In the dirty limit, only one gap of intermediate magnitude is expected to be observed, closing at a reduced $`T_c`$.

There now is sufficient experimental evidence to strongly support such a two–band scenario, and there is a growing consensus in the community to this end. However, a large fraction of these experiments involved tunneling spectroscopy which is susceptible to surface imperfections. Specifically, surface proximity effects can mimic the effects of two–band superconductivity. In this paper, we will present an overview of tunneling results, and will use this together with our own experimental data to argue in favor of the two–band nature of superconductivity in MgB2.

## II Techniques of Tunneling Spectroscopy

Tunneling spectroscopy traditionally presents one of the most direct probes of the superconducting energy gap iGiaver60 . In superconductor–insulator–normal metal (SIN) tunnel junctions, the conductance at low temperature is equivalent to the density of states (DOS) near the Fermi energy, $`E_F`$. At finite temperature, the conductance may be calculated from:

$$\frac{dI}{dV}=\sigma _NN(E)\frac{f(E+eV)}{eV}𝑑E,$$
(1)
where $`N`$ is the superconducting DOS and $`\sigma _N`$ the conductance of the junction in the normal state. To account for experimentally observed broadening in excess of thermal smearing, a smearing parameter $`\mathrm{\Gamma }`$ usually is introduced into the BCS DOS rcDynes78 :

$$N(E)=\mathrm{}\frac{|E|i\mathrm{\Gamma }}{\sqrt{(|E|i\mathrm{\Gamma })^2\mathrm{\Delta }^2}}.$$
(2)
A widely used realization of such SIN junctions is the scanning tunneling microscope (STM), where the barrier is given by a short length of vacuum that separates the STM tip from the sample. This technique combines an ideal insulating barrier with high spatial resolution. On the other hand, quite frequently a tip is placed into direct contact to the sample, a setup generally known as point contacts. Such systems usually lack fine spatial resolution, but they allow for a significantly lower contact resistance and can be used to realize a continuous transition from a tunnel junction (insulating barrier) to a metallic contact (no barrier). Metallic contacts show enhanced current at bias voltages lower than the superconducting energy gap due to Andreev reflections afAndreev64 , and hence they also allow one to determine the energy gap. In the intermediate case, both tunneling and Andreev reflections contribute to the transport over the barrier, a case that was analytically described by Blonder, Tinkham and Klapwijk (BTK) geBlonder82 .

Finally, symmetrical SIS junctions display very sharp features at twice the energy gap, that are a result of the convolution of two BCS DOSs:

$$I=\frac{\sigma _N}{e}N(E)N(E+eV)[f(E)f(E+eV)]𝑑E.$$
(3)
Such SIS junctions may be used to study the energy gap and a major advantage is their ability to trace the gap feature to highest temperatures, as the coherence peaks prove to be fairly insensitive against thermal smearing.

To demonstrate this, Fig. 1 compares the temperature evolution of simulated spectra assuming a 2.4 meV BCS superconductor with insignificant smearing ($`\mathrm{\Gamma }=1`$ $`\mu `$eV), for (a) a purely metallic, (b) an intermediate and (c) a pure tunnel junction, as well as (d) a symmetric SIS tunnel junction. Not only do the coherence peaks remain sharp up to highest temperatures in the SIS case, their position furthermore directly scales with the closing of the gap. In comparison, the peak position in the SIN tunneling case increases as $`T`$ approaches $`T_c`$—even though the gap actually closes. A close relation between the SIS coherence peak position and $`\mathrm{\Delta }(T)`$ is preserved even in the presence of significant smearing. We will make use of this peculiarity to precisely measure $`\mathrm{\Delta }_S(T)`$.

## III Experiment

A tremendous amount of tunneling work has been performed on MgB2, and even though such a narrow view certainly does not mirror the full depth of information obtained from these studies, we for now want to focus only on the inferred energy gap values. Table 1 gives a compilation of these values, and it immediately becomes evident that most studies agree with the presence of two gaps around $`\mathrm{\Delta }_S=2.02.8`$ meV and $`\mathrm{\Delta }_L=7.07.5`$ meV. This observation of two gaps, as well as their values, are in nice agreement with theoretical predictions ayLiu01 ; hjChoi02a ; hjChoi02b , however, some more effort is needed to positively confirm two–band superconductivity as the origin of these features.

Tunneling spectroscopy by nature is a surface probe and it is important to carefully verify that its results represent the bulk properties of the sample. Degraded surfaces were repeatedly suggested as an origin for small gap values hSchmidt01 , and there still are some lingering concerns as to whether multiple gaps in tunneling are “real”. To answer to that, more information than the mere gap values is needed, and tunneling can readily supply such information.

The polycrystalline samples used in the present work were prepared as described in Ref. hSchmidt02 . Tunneling spectra were taken using a home–built point–contact apparatus and a Au tip lOzyuzer98 . This resulted in both SIN and SIS junctions, however, henceforward we will focus on the SIS break junctions.

## IV Temperature Dependence of $`\mathrm{\Delta }_S`$

The first unexpected result from tunneling spectroscopy on MgB2 was the observation of a small energy gap, $`\mathrm{\Delta }_S=2.0`$ meV gRubio-Bollinger01 , much smaller than the weak coupling limit would allow for $`T_c=39`$ K. The simplest scenario to result in a reduced gap value is a surface layer of reduced superconductivity with a gap anywhere in between the bulk value and zero. This scenario can positively be ruled out by studying the temperature dependence of the small gap, since such a reduced gap should still scale with the local, reduced $`T_c`$, i.e. it should obey $`\frac{2\mathrm{\Delta }_0}{k_BT_c}3.52`$ 111Enhanced gap values are more easily understood as due to strong electron–phonon coupling.. This is illustrated in Fig. 2, where schematically the temperature dependence of an intrinsic small gap is compared with the expectation for $`\mathrm{\Delta }_S`$ in a coupled two–band model.

For this reason, $`\mathrm{\Delta }_S(T)`$ was measured in a number of tunneling studies, and it was concluded to close at or near the bulk $`T_c`$ of 39 K. However, the unusual combination of a small gap and high temperatures results in significant smearing in SIN junctions that renders the determination of $`\mathrm{\Delta }_S(T)`$ more difficult. In cases where two gaps are observed simultaneously the exact analysis of high–temperature data is further complicated. SIS junctions promise to provide a solution to this problem, as the sharpness and position of the coherence peaks are insensitive to thermal smearing.

The evolution of SIS conductance spectra with temperature (Fig. 1d) also allows a clear identification of a junction as being SIS type, whereas the low–temperature data might be inconclusive. To illustrate this, Fig. 3 shows a junction that originally was interpreted in terms of SIN tunneling using $`\mathrm{\Delta }=4.1`$ meV and no smearing, but no temperature dependent data was taken hSchmidt01 ; hSchmidt01b . This fit is compared to an SIS model using $`\mathrm{\Delta }=2.3`$ meV and $`\mathrm{\Gamma }=0.4`$ meV, parameters that are now established to be typical for MgB2. Based only on the low–temperature data, a conclusive decision is difficult, as both fits, though different in detail, capture the major features of the data (with the exception of the zero–bias peak 222This peak may be due to Josephson coupling in this medium–resistance junction ($`R_N=1.2`$ k$`\mathrm{\Omega }`$). No such structures are seen in high–resistance junctions (see e.g. Fig. 4, $`R_N=17.1`$ k$`\mathrm{\Omega }`$), whereas a sharp, hysteretic Josephson current can be observed in low–resistance junctions (see e.g. Fig. 6, $`R_N=444`$ $`\mathrm{\Omega }`$).).

Figure 4 finally shows the temperature dependence for such a junction. Even at high temperature, a clearly developed gap structure is visible in the raw data, which together with the obvious closing of the peak position along with the closing of the gap is conclusive evidence of the SIS nature of this junction. To further analyze such data, a standard BCS SIS model was employed, where $`\mathrm{\Gamma }`$ was adjusted to best fit the lowest temperature data and then held constant with increasing temperature, leaving $`\mathrm{\Delta }_S`$ the only parameter used to adjust the fits to higher temperature data. These fits closely reproduce the evolution of (i) the peak height, (ii) the zero bias conductance peak, and (iii) the filling of the gap caused by thermally activated quasiparticles. Thus all important features connected to the coherence peaks are captured by this model, and we may safely use it to determine $`\mathrm{\Delta }_S(T)`$ from this data with high precision.

The results of such fits, performed on three different junctions, are shown in Fig. 5. The small error bars represent the uncertainty in fitting the data, and there is excellent reproducibility among the three sets of data. This evolution of $`\mathrm{\Delta }_S`$ closely resembles the theoretical prediction (see Fig. 2) for a two–band model, and is incompatible with this gap being an isolated order parameter, as $`\frac{2\mathrm{\Delta }_0}{k_BT_c}`$ would be significantly lower than the weak–coupling limit. This temperature dependence thus gives direct evidence for the presence of a second, larger order parameter, although typically no contribution from the second, 2D band is observed in SIS data.

## V Spectroscopy of $`\mathrm{\Delta }_L`$

Such current contributions from the 2D band are expected to show up at $`eV=\mathrm{\Delta }_L`$ in SIN junctions and at $`\mathrm{\Delta }_S+\mathrm{\Delta }_L`$ and $`2\mathrm{\Delta }_L`$ in SIS junctions. However, it is necessary to very carefully analyze whatever extra features are observed. Both the spectra in Fig. 6 and Fig. 7a, respectively, show additional features at bias close to $`\mathrm{\Delta }_S+\mathrm{\Delta }_L`$, yet the shape of these features is entirely different. Whereas in the first case a distinct peak is observed, the second spectra displays a dip at about the same position.

The extra peak in Fig. 6 can easily be attributed to direct tunneling contributions from the 2D band. The relative weight of such contributions depends on the density of charge carriers in the respective bands (the 3D band accounts for 58% of the total DOS ayLiu01 ), and the orientation of the junction. Since the small gap is hosted in a 3D band, it is expected to contribute to junctions of any given orientation, whereas the large gap requires the junction to be aligned with the 2D bands which generally will not be the case. We believe, that the latter condition is crucial for the observed dominance of the small gap.

Figure 6 gives an example for the rare case that such alignment is achieved in SIS break junctions. Two clearly developed peaks are visible in the spectrum, that can be ascribed to 3D–3D and 3D–2D tunneling. Note again the qualitative difference between this second peak and the $`\mathrm{\Delta }_S+\mathrm{\Delta }_L`$–dip feature that will be discussed below.

To fit this data, we use BCS DOSs for both bands, adjusting the gap magnitudes to fit the well developed coherence peaks and choosing the mixing ratios in both electrodes to reproduce the observed peak heights. Such a model yields $`\mathrm{\Delta }_S=2.3`$ meV and $`\mathrm{\Delta }_L=7.6`$ meV, consistent with our previous data (in the case of $`\mathrm{\Delta }_S`$) as well as with other experimental reports.

The fit shown in Fig. 6 uses weights of 2 and 4%, respectively, for the large gap contribution in the two electrodes 333Note, that assuming the same $`\mathrm{\Gamma }`$ for both bands the $`\mathrm{\Delta }_S+\mathrm{\Delta }_L`$ peak is intrinsically sharper than the $`2\mathrm{\Delta }_S`$ peak and therefore the relative peak heights do not directly reflect the $`94`$% contribution from 3D–3D and $`6`$% from 3D–2D tunneling.. While the gap magnitudes (which contain the important, intrinsic information) are well–defined from the data, this is not the case for these mixing ratios, as there is no reason to assume them to be equivalent in both electrodes. The presence of the second peak gives evidence for contributions to the total current from the 2D band in at least one electrode, however, it does not give evidence as to how this 2D contribution is distributed over both electrodes. In principle, only one electrode needs to show alignment with the 2D band to produce a second peak at $`\mathrm{\Delta }_S+\mathrm{\Delta }_L`$. The decisive information would be the presence of a third peak at $`2\mathrm{\Delta }_L`$, however, its amplitude is expected to be negligible unless the the 2D band contributions are significant *in both electrodes* 444The contributions to the effective total DOSs are $`c_{L1}`$, $`c_{L2}`$ from the large and $`c_{S1}=1c_{L1}`$, $`c_{S2}=1c_{L2}`$ from the small–gapped band in the 1st and 2nd electrode, respectively. Therefore, the contribution to the conductance spectrum is $`c_{S1}c_{S2}`$ for the $`2\mathrm{\Delta }_S`$ peak, $`c_{S1}c_{L2}+c_{L1}c_{S2}`$ for the $`\mathrm{\Delta }_S+\mathrm{\Delta }_L`$ peak, and finally $`c_{L1}c_{L2}`$ for the $`2\mathrm{\Delta }_L`$ peak. Thus a sizable effect from this high–bias peak is observed only if the product of both 2D contributions is sizable.. We checked our data for such a third peak and find a *very* weak shoulder at the corresponding position that is consistent with 0.1% contribution to the total spectrum at most (a blow–up of the high–bias data is given as an inset to Fig. 6). This is consistent with the weights of 2 and 4% chosen for the fit (that yield 0.08% contribution). Anyway, the mixing ratio is determined by the relative orientation of the grains and does not contain any intrinsic information. We therefore accept the aforementioned consistency as sufficient.

## VI Two–Band Fitting of SIS Spectra

Most tunneling work that determined $`\mathrm{\Delta }_L`$, or at least found evidence for its presence, did so by studying direct tunneling contributions from the 2D band in SIN junctions (double–peak structures). In the previous section we illustrated how such contributions do, even though rarely, influence SIS junctions. However, the more frequently seen extra feature in SIS junctions is entirely different in shape and origin. Figure 7 gives an example for a well–developed *dip* near $`\mathrm{\Delta }_S+\mathrm{\Delta }_L`$, in contrast to the *peak* at this position that we discussed before. This feature is commonly seen in our SIS junctions, and can certainly not be explained by any parallel tunneling channel, as such extra channels should exclusively yield additional conductance.

Comparison of SIS fits and the actual data (see e.g. Fig. 4) reveals that (with increasing bias) the data first exceeds the BCS expectation (shoulder) and then distinctively drops below it (dip) 555In our best junctions, the conductance indeed even drops below unity (see e.g. Fig. 7), however, in most junctions it “at least” drops below the BCS line., a behavior reminiscent of strong–coupling effects, where spectral weight is redistributed in a similar fashion. However, at this energy there are very few phonons available and the electron–phonon coupling to the 3D band at any rate is expected to be weak. To establish this feature to be intimately related to superconductivity, we studied the whole background structure in more detail.

The bottom panel of Fig. 7 shows a magnification of the conductance background in the junction shown on top, displaying a variety of small structures, where the $`\mathrm{\Delta }_S+\mathrm{\Delta }_L`$–feature by far is the most pronounced one. With increasing magnetic field, the superconducting gap structure weakens 666A detailed study of the field dependence in MgB2 break junctions is in progress and will be reported elsewhere. and along with it, the $`\mathrm{\Delta }_S+\mathrm{\Delta }_L`$–feature vanishes. At the same time, the other background structure remains unchanged, proving the high stability of the junction and that the $`\mathrm{\Delta }_S+\mathrm{\Delta }_L`$–dip is closely connected to superconductivity.

We believe, that this extra feature is a signature of quasiparticle transfer between the 2D and 3D bands. To explore this, we need to abandon the simple BCS model used before and employ a slightly more elaborate DOS, taking into account the interband quasiparticle interaction. The coupling between both bands in principle may be mediated by both pair and quasiparticle transfer, however, only the quasiparticle contribution yields corrections to the spectral shape of both energy gaps. Since the original treatment of two–band superconductivity hSuhl59  only considers pair transfer, it does not suffice for our purpose. Quasiparticle transfer was included into a later theoretical two–band model schopohl , resulting in extra structure in each DOS at the position of the respective other gap (see Fig. 8). To keep modeling mathematically simple, we use an observation pointed out in Ref. noce , viz. that the DOS in a pure BCS two–band model hSuhl59  and the DOS in McMillan’s tunneling model of the proximity effect wlMcMillan68  are different only in that the latter includes both pair and quasiparticle contribution on an equal footing. This means, that the McMillan model may be used to generate the DOS in a two–band model. The model requires the solution of two simultaneous equations for the respective gap functions wlMcMillan68 :

$$\mathrm{\Delta }_1(E)=\frac{\mathrm{\Delta }_1^{\mathrm{ph}}+\mathrm{\Gamma }_1\mathrm{\Delta }_2(E)/\sqrt{\mathrm{\Delta }_2^2(E)(Ei\mathrm{\Gamma }_2^{})^2}}{1+\mathrm{\Gamma }_1/\sqrt{\mathrm{\Delta }_2^2(E)(Ei\mathrm{\Gamma }_2^{})^2}},$$
(4)
$$\mathrm{\Delta }_2(E)=\frac{\mathrm{\Delta }_2^{\mathrm{ph}}+\mathrm{\Gamma }_2\mathrm{\Delta }_1(E)/\sqrt{\mathrm{\Delta }_1^2(E)(Ei\mathrm{\Gamma }_1^{})^2}}{1+\mathrm{\Gamma }_2/\sqrt{\mathrm{\Delta }_1^2(E)(Ei\mathrm{\Gamma }_1^{})^2}},$$
(5)
were $`\mathrm{\Delta }_{1,2}^{\mathrm{ph}}`$ are the intrinsic pairing amplitudes in both bands, $`\mathrm{\Gamma }_{1,2}`$ are scattering rates related inversely to the times spent in each band prior to scattering to the other, and $`\mathrm{\Gamma }_{1,2}^{}`$ are smearing parameters in both bands which were added to account for lifetime effects. These gap functions are then used to create the DOS from the standard BCS expression eq. (2). SIS spectra are created using the usual convolution eq. (3).

To further verify the validity of this approach, we reproduced the DOS calculated from a full two–band model schopohl  using McMillan’s model wlMcMillan68 . Fig. 8 compares both results and an almost perfect agreement is found over the entire energy range. We therefore may safely use this model to fit our results and investigate the effects of interband quasiparticle transfer on the DOS.

Figure 9 gives an example for a typical low–temperature SIS conductance spectrum, along with a fit to the standard–BCS model used before (dashed line) and a fit using McMillan’s model (solid line). Whereas the BCS fit fails to reproduce the higher bias features, McMillan’s model results in a close fit over the entire voltage range, *including* the dip near $`\mathrm{\Delta }_S+\mathrm{\Delta }_L`$ 777Moca *et al.* developed a full two–band treatment of MgB2 and achieved an even better agreement with the very same data Moca-unpublished . However, the point of our model is to qualitatively demonstrate the necessity to include quasiparticle transfer in any theoretical model.. To qualitatively understand the origin of this dip–feature, consider the explicit form of the derivative of eq. (3) at zero temperature:

$$\frac{dI}{dV}=\sigma _N_{eV}^0N(E)\frac{N(E+eV)}{eV}𝑑E+\sigma _NN(eV)N(0).$$
(6)
The second term yields only a small correction (and vanishes if there are no states at zero energy), thus the major contribution consists of a convolution of the DOS and its derivative. The inset to Fig. 9 shows the derivative of the small–gapped DOS from Fig. 8, displaying a pronounced minimum just to the left of $`\mathrm{\Delta }_L`$ (reflecting the shoulder in the DOS at the same position). Convoluting this with the DOS, that shows a sharp onset at $`\mathrm{\Delta }_S`$, yields a dip in the conductance slightly shifted from $`\mathrm{\Delta }_S+\mathrm{\Delta }_L`$ towards lower energy, as we indeed find in our data (see also Fig. 7a).

The success of this model confirms that the $`\mathrm{\Delta }_S+\mathrm{\Delta }_L`$–dip reflects the quasiparticle coupling in between both bands. To our knowledge, this so far is the only piece of experimental evidence from tunneling spectroscopy to not only show two gaps, but to also give direct evidence for their coupling from a detailed analysis of their spectral shape.

## VII Ruling out Proximity Effects

However, the applicability of this model *a priori* does not prove two–band superconductivity to be the origin of the dip–feature, as McMillan’s model originally was developed to describe the proximity effect, which therefore needs to be considered as a possible cause. In the proximity effect, a thin surface layer of reduced (or no) intrinsic superconductivity is influenced by an adjacent superconductor to show enhanced superconductivity (or some supercondutivity at all). McMillan’s equations specifically describe the proximity effect in the presence of an insulating barrier of thickness, $`d_I`$, in between the bulk superconductor and a surface layer of thickness, $`d_N`$.

Allowing for such an unknown surface layer (which in the case of MgB2 may easily be envisioned to be e.g. MgOx) the observation of a small gap is conceivable *without* considering two–band superconductivity. Note, that even the temperature dependence of $`\mathrm{\Delta }_S`$, or more specifically its closing at $`T_c`$, is not inconsistent with the behavior of a proximity sandwich. In spatially extended junctions (like point contacts or planar junctions) it is furthermore plausible to find more than one gap, as the surface layer may vary over the junction area (or simply not be present in some areas)—such spatial variations in sample properties over the junction area have been suggested to explain point contact data.

There are two strong arguments against this proximity scenario and in favor of two–band superconductivity. Firstly, the unusual reproducibility of the small gap’s magnitude in a wide variety of experiments using different samples and tunneling techniques. Referring again to Tab. 1, it is obvious, that almost all experiments would agree to $`\mathrm{\Delta }_S=2.02.8`$ meV. To fully appreciate this agreement, one has to keep in mind how sensitively the induced gap would depend on the properties of an assumed proximity sandwich. $`d_N`$ enters the induced gap with a mere power law, however, $`d_I`$, —representing a tunneling barrier—enters exponentially (for an experimental verification of this aspect of McMillan’s model, see Ref. keGray72 ). This means, that very slight changes in the barrier thickness result in a variation of the induced gap that may easily cover several orders of magnitude.

Again, our SIS geometry allows us to strengthen this point. Since the junction becomes rather complex in this model, we refer to the sketch in Fig. 10. In general, the SIS junction is now represented by two proximity sandwiches separated by the main barrier, I. Each sandwich in turn consists of the bulk superconductor, S, a barrier, I1,2, and a surface layer, N1,2. As the surface layers form randomly, there is no reason to assume the Ii and Ni to be equivalent. Likewise, the effective gap values entering the “main” SIS junction may be different, resulting in an *asymmetric* SIS’ junction.

Such junctions are known to show a unique spectral shape, including a so–called “difference peak” at $`\mathrm{\Delta }_1\mathrm{\Delta }_2`$ 888This peak is equivalent in origin to the thermally activated zero–bias peak in symmetric junctions.. *Vice versa*, the absence of this feature (as seen in Fig. 4) gives direct evidence of the symmetry of the junction. Testing for very small asymmetries requires a detailed analysis of the in–gap spectral shape, since the difference peak (or zero–bias peak in symmetric junctions) is subject to thermal broadening—in stark contrast to the coherence peak (see Fig. 1d). Therefore, the difference peak may be veiled and show up only as a characteristic change of the in–gap spectral shape. Analyzing simulated SIS’ spectra allowing for increasing difference in gap values, we find that 20% difference is about the maximum that might still be considered consistent with our data. Using the numbers from Ref. keGray72 , we estimate that this translates into a reproducibility of barrier thickness, I1,2, on the order of $`\pm 0.5`$ Å. Considering the initial assumption that such proximity sandwiches need to form randomly, and independently, such a reproducibility certainly proves this consideration to be highly unlikely.

A second argument against the proximity effect is the observation of both gaps simultaneously at a *single point* in STM studies, which is very hard to reconcile with the assumption of variable surface layers. Although in principle any proximity induced, small gap structure is expected to show an additional feature at the intrinsic, large gap energy, this feature is expected to be much weaker than the main, induced gap structure. It certainly is inconsistent with two peaks of equal magnitude, or even the high–bias peak being more pronounced than the low–bias peak (see e.g. data in Ref. Iavarone-unpublished ).

The appearance of two distinct gap values, the temperature dependence of the small gap, and the appearance of additional spectral features are therefore not only more easily understood in the framework of two–band superconductivity, but—beyond that—not readily consistent with the proximity effect.

## VIII Conclusion

We have reproducibly observed a small gap, $`\mathrm{\Delta }_S=2.5`$ meV, in break–junction tunneling on MgB2 and traced it to high temperatures, where it closes near the bulk $`T_c`$. Only in rare cases, we also observe direct tunneling contributions showing a large gap, $`\mathrm{\Delta }_L=7.6`$ meV. These findings give evidence for, and are interpreted in terms of a two–band model. A commonly observed dip feature at $`\mathrm{\Delta }_S+\mathrm{\Delta }_L`$ is analyzed using a specific two–band model. We argued, that this feature gives evidence for quasiparticle contributions to interband coupling, and furthermore showed it to be inconsistent with the result of proximity effects. Taken together with tunneling data from the literature, this gives very convincing evidence that MgB2 is one of the very rare materials showing two–band superconductivity.

## Acknowledgements

We are indebted to B. Jankó and C. P. Moca for valuable discussions and sharing unpublished results from their two–band calculations. We want to thank K. Scharnberg for allowing us to use Fig. 8a. We further want to thank M. A. Belogolovskii, G. Burnell, D. J. Kang, J.–I. Kye, D. Mijatovic, A. Saito, and K. Ueda for sending their manuscripts prior to publication. This research is supported by the U.S. Department of Energy, Basic Energy Sciences—Materials Sciences, under contract # W–31–109–ENG–38.


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# Infrared spectroscopy around 4𝜇m of Seyfert 2 galaxies: Obscured broad line regions and coronal lines Based on observations collected at the European Southern Observatory, Chile (65.P-0272)

## 1 Introduction

Unified scenarios have been highly successful in explaining several aspects of the AGN phenomenon, by assuming that different manifestations of the AGN phenomenon correspond to similar objects viewed from different directions. The detection in polarized light of broad emission lines in Seyfert 2 galaxies (Antonucci & Miller antonucci85 (1985), Antonucci antonucci93 (1993)) has been central to the development of these scenarios. Subsequently, spectropolarimetry has become the prime tool for detecting hidden broad lines in larger samples (e.g., Miller & Goodrich miller90 (1990); Tran et al. tran92 (1992); Young et al. young96 (1996); Heisler et al. heisler97 (1997); Moran et al. moran00 (2000); Lumsden et al. lumsden01 (2001); Tran tran01 (2001)). X-ray spectroscopy has been the second key observation, finding Seyfert 2s on average much more highly obscured than Seyfert 1s and quantitatively establishing the absorbing column densities in neutral and ‘warm’, i.e. highly ionized material (e.g., Turner et al. turner97 (1997); Bassani et al. bassani99 (1999)). Still, relatively little is known about the actual distribution and physical state of the material obscuring the central engine of Seyfert 2 galaxies from our view. Is it in the form of a compact parsec scale torus (Krolik & Begelman krolik86 (1986))? Or does obscuration on scales of tens or hundreds of parsec play a significant role (e.g. Maiolino & Rieke maiolino95 (1995), Malkan et al. 1998)? Mass arguments suggest that at least the Compton-thick absorbers are on scales of tens of parsecs or less (Risaliti et al. risaliti99 (1999)), but lower column components are more difficult to constrain. Do outflows contribute to forming the obscuration (e.g. Königl & Kartje koenigl94 (1994); Elvis elvis00 (2000))? How does the state of the obscuring matter differ from the interstellar medium in a normal galaxy, given the extreme conditions close to a powerful AGN? High obscuring columns can be explained by different scenarios, and the warm dust emission seen in the mid-infrared cannot uniquely distinguish between compact and more extended configurations either (e.g., Pier & Krolik pier92 (1992); Efstathiou et al. efstathiou95 (1995); Granato et al. granato97 (1997)).

One way to address some of these issues is to study the obscuration of the central engine in wavelength ranges that are partially transparent at the column densities of interest, and compare the results. Of particular value are X-rays and the infrared range, but care has to be taken to compare obscuration towards similar regions. Narrow Line Region (NLR) emission and mid-infrared dust emission probe regions that are much larger than the central X-ray source. Therefore, their obscuration may involve different foreground material, and cannot be compared directly to X-ray results. In contrast, reverberation mapping results show the Broad Line Region (BLR) to be well below a parsec in size (Netzer netzer90 (1990)), allowing a meaningful comparison of BLR and X-ray obscuration, by material that might be found in both parsec-scale and larger regions. Our goal is to constrain infrared obscuration, and thus the state of the obscuring matter by the detection or nondetection of infrared BLRs in Seyfert 2s of various X-ray obscuring columns. Recently, Maiolino et al. (2001a ) have compared visual and X-ray obscuration in Seyferts, finding large deviations from standard Galactic values. In many objects, the ratio of reddening $`E_{\mathrm{B}\mathrm{V}}`$ and X-ray column $`N_\mathrm{H}`$ is low by about an order of magnitude compared to the Galactic value. These results provide additional motivation to explore the relation between infrared and X-ray obscuration, and compare it with that in the visual.

Practical considerations drive the choice of the optimal transition for Broad Line Region searches in the infrared. Standard interstellar extinction laws have a minimum in the 3-8$`\mu `$m range, then rise through the silicate features and drop again steeply beyond 30$`\mu `$m. This tends to argue in favour of the longest wavelength infrared observations. However, the flux of the strongest ($`\alpha `$) recombination lines drops approximately with the second power of wavelength, while dust continuum increases making their detection increasingly difficult. On the basis of such reasoning and of ISO spectroscopy of Brackett $`\beta `$, Brackett $`\alpha `$, and Pfund $`\alpha `$ in NGC 1068, Lutz et al. (2000a ) concluded that Brackett $`\alpha `$ with its fairly high line to continuum ratio and low obscuration is the most promising line for infrared BLR searches. Using sensitive instruments such as ISAAC on 8m telescopes like the VLT, it is now possible to perform such observations and take a next step beyond earlier infrared searches for BLRs, which either focussed on lines that have a good line to continuum but still relatively high obscuration (Pa$`\beta `$ 1.28$`\mu `$m) or are suffering less extinction but are difficult to measure because of a low line-to-continuum ratio (Br$`\gamma `$ 2.17$`\mu `$m). Searches in these lines detected several broad components, but cannot probe beyond equivalent visual obscurations of 10–20 mag (e.g. Rix et al. rix90 (1990); Blanco et al. blanco90 (1990); Goodrich et al. goodrich94 (1994); Ruiz et al. ruiz94 (1994); Veilleux et al. veilleux97 (1997); Gilli et al. gilli00 (2000)).

This paper is organized as follows. Sect. 2 discusses the observations and data analysis, Sect. 3 the result of a coronal line survey obtained from our data, Sect. 4 presents the results of the Brackett $`\alpha `$ spectroscopy including line decompositions. We discuss the results and compare to X-ray and optical work in Sect. 5 and conclude in Sect. 6.

## 2 Observations and data analysis

To identify suitable bright Seyfert 2 galaxies we have used the Bassani et al. (1999) sample with well-known X-ray obscuring columns. We have selected the objects that are brightest in extinction-corrected \[O III\] $`\lambda `$5007 ($`>`$10-12erg s-1cm-2), observable from Paranal (declination $`<`$20$`\mathrm{deg}`$), and are at z$`<`$0.015 to keep Brackett $`\alpha `$ in the observable part of the atmospheric L band. Of the 23 objects in this parent sample, 12 were observed following right ascension and weather constraints during a run in March 9-11, 2001. Both the parent sample and the observed targets cover a wide range of X-ray obscuring columns. NGC 1068 was part of the parent sample and is included in our discussion, using the existing ISO data of Lutz et al. (2000a ; 2000b ) observed with a large $`14\mathrm{}\times 20\mathrm{}`$ aperture. Due to the prominence of the central L band peak in NGC 1068 (Alonso-Herrero et al. alonso98 (1998)), the continuum of these data is still dominated by the central compact peak and can be analysed together with the smaller aperture ISAAC sample. For part of our sample, spectropolarimetric observations are available in the literature, directly confirming the intrinsic presence of a Broad Line Region. Table 1 lists this information, together with some basic source properties and total line fluxes measured from the spectra.

We used the ISAAC-LW medium resolution spectroscopy mode to cover a range of 3.93 to 4.17$`\mu `$m at spectral resolving power $``$2500. This range was chosen because the rapid drop of atmospheric transmission makes longer wavelengths useless, and to ensure coverage of the \[Si IX\] 3.94$`\mu `$m coronal line in all spectra. While we present below results for this and other coronal lines obtained from our spectra, the primary motivation for including this line was to provide a reference, observed with the same instrument setting, for the line widths in the Narrow / Coronal Line Region. These can be used in cases where there is ambiguity between a true BLR and relatively broad NLR components. The bright and compact nuclei were acquired in the K band and centered in the 1″ slit which was oriented north-south. Observations were done in the chopping and nodding along the slit scheme suited for thermal infrared observations. Integration times (excluding overheads) varied between 37 and 62 minutes per source. Our strategy was to integrate to good signal-to-noise in the narrow component of Br$`\alpha `$. Then, nondetection of a broad component is meaningful, since in typical Seyfert 1s the broad line flux is several times brighter than the narrow line flux. In the sample of Stirpe (stirpe90 (1990)), for example, the median flux ratio of broad and narrow H$`\beta `$ is 20 and the lowest ratio 7, for those 14 objects that do not exceed a luminosity of $`M_\mathrm{V}=22`$ mag.

Data reduction followed standard procedures in Eclipse and IRAF. The wavelength calibration is based on arc spectra and on a vacuum scale. For flux calibration and correction for atmospheric absorptions, we observed both early type and G type stars. For our particular case of spectra near Brackett $`\alpha `$ with sometimes good continuum S/N, we found early type standards little suited because of difficulties to correct for their intrinsic hydrogen and helium absorption lines, and in some cases emission lines. More satisfactory correction of atmospheric absorption was achieved using early G star spectra which had first been corrected for their significant intrinsic spectral structure using the high resolution solar spectrum provided at the ESO ISAAC web pages. This solar spectrum was convolved to the appropriate resolution and slightly shifted and scaled, to give optimum cancellation of G star features when dividing a G star and solar spectrum. Since we are interested mostly in the inner region showing dust and BLR rather than NLR emission we used optimum extraction of the spectra to get the best signal-to-noise. Effects on the NLR fluxes which in principle occur were verified to be small by inspection of the 2-D spectra and comparison of optimum extracted with directly extracted spectra. Only Circinus showed evidence for faint extended Br$`\alpha `$ emission peaking $``$10-15″ from the nucleus, which we did not include in the extracted spectrum. Figures 1 and 2 show the spectra, first as observed and then sorted by the X-ray obscuring column and scaled in a way facilitating comparison. Total fluxes of the coronal lines and of Br$`\alpha `$ (from direct integration of the line profiles) are listed in Table 1. Due to the narrow slit and optimum extraction scheme, they correspond to a small $``$1″ aperture.

## 3 A survey of coronal lines

The \[Si IX\] 3.94$`\mu `$m line was first observed in an extragalactic object by Oliva et al. (oliva94 (1994)) in the spectrum of the Circinus galaxy. It is one of the highest excitation coronal lines observed in the spectra of Seyfert galaxies, with a lower ionisation potential of 303 eV. It is thus an interesting diagnostic of the coronal line region of AGN, the density of which can be constrained to be less than about 106 cm-3 using the density-sensitive ratio \[Si IX\] 2.58/3.94$`\mu `$m (e.g. Lutz et al. 2000b ). Our good S/N 4$`\mu `$m spectra of 12 Seyferts significantly widen the database of observations of this line. Figure 3 shows the distribution of the ratio of \[Si IX\] 3.94$`\mu `$m and the narrow (NLR) component of Br$`\alpha `$, where we have again added NGC 1068 (Lutz et al. 2000b ) to our sources. While the \[Si IX\] line is detected in 12 of 13 objects, the observed excitations differ strongly, with the ratio of \[SiIX\] and Br$`\alpha `$ varying by about an order of magnitude, similar to variations in the strength of optical coronal lines in Seyferts (e.g., Penston et al. penston84 (1984), Erkens et al. erkens97 (1997)).

Factors that might bias the observed ratio with respect to the intrinsic NLR one need consideration. Firstly, Br$`\alpha `$ may be contaminated by starburst emission. This effect is likely to be small in our small aperture. This can be tested on the basis of the line profiles. On the high excitation end, for Circinus both Br$`\alpha `$ and the coronal lines have similar profiles suggesting a common origin. Any starburst contribution to the observed Br$`\alpha `$ would make the intrinsic NLR excitation even higher. On the low excitation end, both \[Si IX\] and Br$`\alpha `$ in Mkn 1210 have similar profiles and a high FWHM typical for a NLR, suggesting that both lines originate in the same region and that the low excitation is real. Another low excitation object, NGC 5643, has similar profiles for both lines but a small linewidth where a starburst contribution is difficult to discriminate kinematically. Br$`\alpha `$ cores that are narrower than for the corresponding \[Si IX\] line appear present in NGC 3081 and NGC 4507. These may indicate starburst contamination but could also partly reflect a NLR where lower and higher excitation species show different dynamics, as observed in some Seyferts (e.g., Appenzeller & Östreicher app88 (1988)). Secondly, underestimating the BLR contribution in a composite broad/narrow Br$`\alpha `$ profile leads to an underestimate of the \[Si IX\] to narrow Br$`\alpha `$ ratio. In light of the Br$`\alpha `$ profiles and their decomposition discussed in Sect. 4, such decomposition uncertainties might affect NGC 2110 and NGC 5506, which indeed are near the low end of the observed \[Si IX\] to narrow Br$`\alpha `$ range. Finally, excitation gradients in the NLR may bias small aperture measurements like ours towards higher excitation. For the extensively observed Circinus galaxy, comparison to larger aperture and integral field measurements of coronal lines (Oliva et al. oliva94 (1994), Maiolino et al. maiolino98 (1998)) suggests the possible effect to be less than a factor 2.

We conclude that these effects do not dominate the \[Si IX\]/Br$`\alpha `$ spread of about an order of magnitude among the objects of our sample. We also computed simple CLOUDY photoionization models for the ‘table power law’ continuum implemented in CLOUDY and varying ionization parameter, showing that already modest variations of $`\mathrm{\Delta }(logU)0.3`$ near $`logU=2`$ can change \[Si IX\]/Br$`\alpha `$ by an order of magnitude. The observed \[Si IX\] flux is hence a good qualitative indicator for the presence of an AGN, but a relatively poor quantitative indicator of the AGN luminosity, due to the considerable variations of observed excitation.

Two more coronal lines are detected for the first time to our knowledge in the spectrum of an extragalactic source: \[CaVII\] 4.09$`\mu `$m and \[CaV\] 4.16$`\mu `$m in the spectrum of the Circinus galaxy, at wavelengths in agreement with the ones inferred by Feuchtgruber et al. (feuchtgruber01 (2001)) from observation of the planetary nebulae NGC 6302 and NGC 7027. Like \[Si IX\] and Br$`\alpha `$, they show a distinct blue asymmetry, the blue wing extending out to $``$800 km/s. A hint of the \[Ca VII\] line is seen in other high excitation spectra (NGC 4388, MCG-5-23-16) but at low significance. The rest wavelength of \[Ca V\] is covered by our spectra for Circinus only. Detection of these lines (lower ionisation potentials 109 and 67eV) confirms again the unique suitability of the Circinus galaxy for coronal line studies due to its brightness, high excitation, and narrow line widths.

Observations of infrared fine-structure and coronal lines can also help elucidating the role of dust in forming the line asymmetries and shifts that are frequently observed in optical coronal lines (e.g., Erkens et al. erkens97 (1997)). For the prototypical Seyferts NGC 1068 and NGC 4151, these issues are discussed on the basis of ISO data by Lutz et al. (2000b ) and Sturm et al. (sturm99 (1999)). They observe some of the differences between optical and infrared lines that are expected for a moderate amount of dust in the NLR, but also find remaining asymmetries and shifts in the infrared that must either reflect intrinsic asymmetry of the NLR, or an optically extremely thick absorber that suppresses even infrared lines. We list in Table 2 the velocity offsets of narrow Br$`\alpha `$ and \[Si IX\] with respect to the radial velocity of Table 1 (from NED). As expected for our resolving power which is relatively low for detailed NLR profile studies, both lines are consistent with the literature radial velocity in most objects. The significant blueshift of high excitation lines in NGC 1068 has been discussed in detail by Lutz et al. (2000b ). In MCG-5-23-16, both lines are redshifted by $``$80 km/s, possibly indicating an inaccuracy of the (optical-based) NED redshift. NGC 3081 appears to be a case like NGC 1068, with blueshift and asymmetry of the coronal line persisting in the infrared. An interesting case deserving further study is NGC 4507, where a redshift of the coronal line with respect to Br$`\alpha `$ is suggested.

## 4 Results of the Brackett $`\alpha `$ spectroscopy

In clear cases like NGC 2992, the broad component of Brackett $`\alpha `$ is easily discriminated from the narrow component. At intermediate line widths, the situation is sometimes ambiguous, however. It is not obvious whether a line originates in a true BLR of dense clouds close to the AGN, or whether it represents an unusually wide NLR profile that is seen similarly in the forbidden and coronal lines (see the example of NGC 1068; e.g. Lutz et al. 2000a ; 2000b ). We hence applied the definition of a broad line as ‘a component of Brackett $`\alpha `$ with FWHM around 1000 km/s or more that is not seen in the forbidden or coronal lines’, and used the \[Si IX\] line as reference. Table 2 summarizes our decompositions from gaussian fits. In cases where we do not detect a broad component, we quote an approximate upper limit for its flux determined under the assumption of a representative value of 3000 km/s FWHM for the BLR (e.g. Osterbrock osterbrock77 (1977)). One should note, however, that the spectral coverage of the data makes detection of very broad (FWHM 10000 km/s) lines difficult even if the flux were larger.

A number of objects deserve an individual justification of our decision to identify a line as originating in a BLR or not, also to indicate remaining ambiguities. The Brackett $`\alpha `$ line of Mkn 1210, for example, can be plausibly decomposed into a broad and a narrow component. We decided against a BLR interpretation, however, because the \[Si IX\] line shows wide wings as well, the two profiles being indistinguishable within the S/N limitations. This argues against the interpretation of Veilleux et al. (veilleux97 (1997)) who considered Mkn 1210 a BLR detection (but see caveats in their appendix). Their \[Fe II\] and Paschen $`\beta `$ profiles are very similar to our \[Si IX\] and Brackett $`\alpha `$ profiles, while we do not find evidence for the FWHM 3000 km/s component possibly seen in their Brackett $`\gamma `$ data.

Another complex case is NGC 5506 where a broad component to Paschen $`\beta `$ has been reported (Blanco et al. blanco90 (1990); Rix et al. rix90 (1990)). Goodrich et al. (goodrich94 (1994)) and Veilleux et al. (veilleux97 (1997)) confirm the larger width of this infrared line compared to optical lines but, on the basis of a similar \[Fe II\] profile, ascribe this effect to a moderately broad but obscured component of the NLR. Our profile of Brackett $`\alpha `$ is relatively broad but not obviously the sum of a narrow and a broad line. Comparison to \[Si IX\] does not help in this case because of its weak and uncertain detection in NGC 5506, making the measured FWHM highly uncertain. We hence compared the Brackett $`\alpha `$ profile with ISO spectroscopy of the \[O IV\] 26$`\mu `$m forbidden line in this object (Sturm et al. sturm02 (2002)) which is able to penetrate large obscuring columns. We fixed the NLR FWHM for the ISAAC spectrum to the value of 460 km/s which is based on the FWHM measured from a gaussian fit to \[O IV\], corrected for the resolution difference of ISO-SWS and ISAAC. Adopting this NLR line width we obtain a residual BLR component with FWHM similar to the one of Blanco et al. (blanco90 (1990)) but significantly lower than the value reported by Rix et al. (rix90 (1990)), most likely reflecting line profile decomposition uncertainties of the various datasets. We also checked for differences between the fine-structure line FWHM (Sturm et al. sturm02 (2002)) and the optical FWHM of Veilleux (1991a ; 1991b ) that would be expected if extinction within the NLR dominates the profiles. No significant differences were found when convolving the optical data to the lower resolution and consistently measuring the FWHM by gaussfits. On the basis of an O I fluorescence line and of J band \[Fe II\] transitions, Nagar et al. (nagar02 (2002)) argue that NGC 5506 is an obscured Narrow Line Seyfert 1, consistent with our decomposition which ascribes most of Br$`\alpha `$ to a fairly narrow BLR.

The most uncertain case is NGC 2110 with its moderately wide Brackett $`\alpha `$ line. The nondetection of \[Si IX\] and the absence of ISO spectroscopy makes a direct comparison to the forbidden lines impossible. Evidence on possible broad components to Paschen $`\beta `$ is mixed (Rix et al. rix90 (1990); Veilleux et al. veilleux97 (1997)). We have listed this case as a narrow line, on the basis of the similarity of the Brackett $`\alpha `$ line width with that of \[Fe II\] (Veilleux et al. veilleux97 (1997)). We will include this object as uncertain when discussing the sample statistics below.

Figure 4 summarizes the detections and limits on broad components of Brackett $`\alpha `$ in our sample objects. Relatively few broad line regions are found – only 3 to 4 out of 13 (considering the uncertain case of NGC 2110). For the nondetections, limits for broad Br$`\alpha `$ components are of the order 1 to 2 times the narrow Br$`\alpha `$ flux. Assuming intrinsic presence of a BLR, as confirmed by spectropolarimetry for most of the objects, and an intrinsic broad to narrow line ratio 20 equal to the median of the Stirpe (stirpe90 (1990)) $`M_\mathrm{V}<22`$ Seyfert 1s, these limits imply an obscuration of broad Brackett $`\alpha `$ of $``$3 mag. For a Galactic extinction curve, this corresponds to an equivalent visual extinction of more than 50 magnitudes. For $`A_{4.05}/A_\mathrm{V}`$=0.035 (Draine draine89 (1989)) the equivalent visual extinction would be 86mag, for $`A_{4.05}/A_\mathrm{V}`$=0.051 (Lutz lutz99 (1999)) 59 mag. Assuming a canonical conversion factor from visual extinction to X-ray obscuring column of $`N_\mathrm{H}/A_\mathrm{V}=1.79\times 10^{21}`$ cm-2 (e.g. Predehl & Schmitt predehl95 (1995)), broad components to Brackett $`\alpha `$ should remain visible up to X-ray obscuring columns of about 1023 cm-2. The fact that all our BLR detections are below this limit is thus consistent with a Galactic value of the ratio of 4$`\mu `$m obscuration to X-ray column.

At this point, a comparison to the factors determining the detectability of Seyfert 2 BLRs in polarized light is in place. The dominant factor for BLR detectability in polarized light is AGN luminosity, probably both through the corresponding variation of host galaxy dilution and through a varying size of the scattering region (e.g. Alexander alexander01 (2001); Lumsden et al. lumsden01 (2001); Lumsden & Alexander lumsden01b (2001)). The BLR detectability in polarized light one modestly depends on the X-ray column (Lumsden et al. lumsden01 (2001)), there are BLR detections up to the highest X-ray columns. Since most of our objects do have detections of the BLR in polarized light (Table 1), and were selected to be bright in \[O III\], we believe that the effect of AGN luminosity and host dilution on the BLR detectability in our spectroscopy is less important than the effect of obscuration.

## 5 Discussion

Our observations have resulted in the detection of broad line regions in about one quarter of the Seyfert 2 sample studied. This fraction is similar to the one reported at shorter near-infrared wavelengths by Veilleux et al. (veilleux97 (1997)). Small numbers and the difficulties discussed above to ascribe moderately broad profiles for some of the objects to a BLR or the NLR limit a detailed intercomparison of these fractions. It is clear, however, that the detection rate at the wavelength of 4$`\mu `$m which samples columns up to 1023 cm-2 (for a Galactic extinction curve) is not much higher than in the shorter wavelength studies which penetrate 3 to 5 times smaller columns. This cannot reflect intrinsic absence of BLRs since they are detected through spectropolarimetry in the majority of the objects with 4$`\mu `$m BLR nondetections. The majority of Seyfert 2s thus still has considerable BLR obscuration at 4$`\mu `$m. This finding is still consistent with most popular models of dust around AGN, though being close to constraining the ones that predict the most modest obscurations (e.g., Granato et al. granato97 (1997)). It is already exceeding the modest obscurations ($`A_\mathrm{V}`$ up to a few tens) predicted for most polar angles ($`\theta <90\mathrm{deg}`$) in the disk wind model of Königl & Kartje (koenigl94 (1994)).

The high 4$`\mu `$m obscuration and the consistency with a Galactic extinction curve raise an apparent conflict with the abnormally low ratios of visual reddening $`E_{\mathrm{B}\mathrm{V}}`$ and X-ray column in luminous AGN, as summarized by Maiolino et al. (2001a ). Comparing reddening $`E_{\mathrm{B}\mathrm{V}}`$ towards the BLR as measured from optical spectra with X-ray $`N_\mathrm{H}`$, they find this ratio to be 3 to 100 times lower than Galactic for most of the objects in their sample. Based on other evidence, they suggest the ratio of visual extinction $`A_\mathrm{V}`$ and $`N_\mathrm{H}`$ to be lower than Galactic as well, for several classes of AGN. Simply lowering the dust content in the absorber and releasing the metals into the gas does not solve this discrepancy of about an order of magnitude. In addition to other effects discussed by Maiolino et al. (2001b ), a low dust-to-gas ratio should result in the detection of broad Brackett $`\alpha `$ lines at X-ray columns approaching 1024 cm-2, but none are observed in our sample.

Geometry effects may play a role since the samples are different. Maiolino et al. (2001a ) mainly observed Seyfert 1s, Quasars and intermediate Seyferts, since optical detection of a BLR was pre-requisite for their analysis. Here, we analyze intermediate and type 2 objects, that is ones viewed more ‘edge-on’ in the picture of a central torus. If, as not implausible, dust were preferentially modified or destroyed along the opening of the torus, then different lines of sight probe different dust properties. The modified dust may be found detached in the opening of the torus, or associated with the walls. Similarly, the dusty wind model of Königl & Kartje (koenigl94 (1994)) provides a geometry where dust-free gas is surrounded by dusty gas but, as noted above, predicts relatively low obscuration. Another geometric option is that ‘normal’ dust on large scales (100 pc or more) contributes to the obscuration, as well as ‘modified’ circumnuclear dust, the two covering different directions. This geometry is similar to the scenario proposed by Maiolino & Rieke (maiolino95 (1995)) for the RSA Seyferts, but with the difficulty that they invoke the likely more ‘normal’ large scale dust to create the obscuration of intermediate Seyferts. This conflicts with observations that intermediate Seyferts do show anomalous relations of optical and X-ray columns (Maiolino et al. 2001a ). This is not consistent with ‘normal’ galactic dust, unless one postulates that there is a spatial separation between X-ray absorber (dust-free and close to the nucleus) and normal dust optical absorption on large scale (Weingartner & Murray weingartner02 (2002)).

The seemingly discrepant optical and 4$`\mu `$m results are, however, also consistent with the preferred interpretation of Maiolino et al. (2001b ) for the results of Maiolino et al. (2001a ). If dust in the dense circumnuclear regions of AGN is dominated by large grains, as proposed by Laor & Draine (laor93 (1993)) and by Maiolino et al. (2001b ), the net effect on the extinction curve will be mainly a reduction at short wavelengths, but much less change in the infrared. This is illustrated in the top panel of Fig. 5, where the Galactic ‘standard’ extinction curve is compared with an extinction curve due to a grain distribution biased in favor of large sizes 111More specifically, the distribution of grain sizes has been modelled with $`na^\beta `$, $`\beta =2.5`$, $`a_{\mathrm{min}}=0.005\mu \mathrm{m}`$, $`a_{\mathrm{max}}=1\mu \mathrm{m}`$, among those suggested by Laor & Draine (1993) and by Maiolino et al. (2001b ), at variance with the ”standard” distribution for the Galactic dust, where $`\beta =3.5`$, $`a_{\mathrm{min}}=0.005\mu \mathrm{m}`$, $`a_{\mathrm{max}}=0.25\mu \mathrm{m}`$. See also Maiolino et al. (2001b ).. This effect would explain both the mismatch between optical extinction and gaseous column measured in the X-rays (discussed in Maiolino et al. 2001a ) and the agreement between IR extinction and X-ray absorption found in this paper.

The ‘large grains’ curve has a turnover at about 2–3$`\mu `$m (at variance with the ‘Galactic’ curve) which is nicely probed by the three infrared hydrogen lines Pa$`\beta `$, Br$`\gamma `$ and Br$`\alpha `$. In case of (screen) absorption, the deviation of the line ratios from the intrinsic case B depends significantly on the extinction curve, this is shown in the lower panel of Fig. 5. For two of the sources showing broad Br$`\alpha `$, namely NGC2992 and MCG-5-23-16, there are measurements in the literature for the broad components of Pa$`\beta `$ and Br$`\gamma `$ (Gilli et al. gilli00 (2000), Veilleux et al. veilleux97 (1997)), which allow to locate these objects in the lower panel of Fig. 5. The location of NGC 2992 is inconsistent with the Galactic extinction curve, but fully consistent with the ‘large grains’ scenario. For MCG-5-23-16 the location is not even consistent with the Galactic extinction, because of the very low Br$`\alpha `$/Pa$`\beta `$ ratio. This might be due to variability of the BLR, since Br$`\alpha `$ (this paper) and Pa$`\beta `$ (Veilleux et al. veilleux97 (1997)) were not measured simultaneously but with a time lag of 9 years. This point of view is strengthened by the data of Blanco et al. (blanco90 (1990)) who, another 3 years earlier, measured a 4 times lower broad Pa$`\beta `$ flux. The caveat of variability might also apply to NGC 2992, though here the measurements were much closer in time (2 years) and the data from Gilli et al. (2000) have higher accuracy. Additional, simultaneous measurements of the broad components of the infrared hydrogen lines are required to unambiguously test the ‘large grains’ scenario.

We note that a population of large grains in the dense circumnuclear regions of AGN is not an ad-hoc requirement, but in line with the flattened extinction curves in Galactic dense molecular clouds (eg. Cardelli et al. 1989) which are ascribed to grain coagulation. However, grain growth may yield the formation of complex fluffy aggregrates (e.g., Dominik & Tielens dominik97 (1997)) rather than the simply larger but spherical grains, which are assumed in the simplified model of Fig. 5. Finally, a dust distribution biased for large grains may also come from the preferential destruction of small grains by sublimation or sputtering in the circumnuclear region of AGN. Depending on the mechanism producing a dust distribution that is biased toward large grains, the absolute extinction $`A_{4\mu m}/N_\mathrm{H}`$ may differ. In case of destruction of small grains it will be below but similar to the Galactic value, while for coagulation at a fixed dust mass it will rise above the Galactic value. Fig. 4 is consistent with modest deviations in either direction.

The current data do not allow to discriminate between the ‘geometrical’ and the ‘large grains’ scenario. Both are plausible within the unified scenario for AGN. A better understanding, at least for the intermediate type Seyferts with moderate $`A_\mathrm{V}`$ could be gained through simultaneous observations of the main optical to 4$`\mu `$m recombination lines, in order to directly trace the flattening of the extinction curve expected in the large grain scenario. Line ratios formed by the broad components of Brackett $`\alpha `$, Brackett $`\gamma `$, and Paschen $`\beta `$ (Fig. 5) are better suited than a similar diagram invoking the Balmer decrement, because of the reduced susceptibility to departures from case B (e.g. Netzer netzer90 (1990) and references therein). While Fig. 5 proposes a direct test for the presence of large grains, future quasi-simultaneous and accurately calibrated data will be needed for a conclusive result.

## 6 Conclusions

We have presented new 4$`\mu `$m spectroscopy of a sample of 12 Seyfert 2 galaxies that are well-studied in the X-ray, and combine these data with previous spectroscopy of NGC 1068. The observations are designed to probe for the presence of optically obscured Broad Line Regions. The main results are
(i) Broad components to Brackett $`\alpha `$ are detected in 3 to 4 of these 13 galaxies.
(ii) The detections and limits are consistent with a Galactic ratio of infrared and X-ray obscuring columns. This result can be reconciled with the low ratios of optical to X-ray obscuring columns observed for several AGN if either the obscuring dust consists of large grains leading to a modified extinction curve, or if variation in dustiness or dust properties exists between directions probing right through the putative torus and directions closer to its opening.
(iii) A survey of the coronal \[Si IX\] 3.94$`\mu `$m line shows considerable variation in its ratio to Brackett $`\alpha `$.
(iv) Two coronal lines of \[Ca VII\] and \[Ca V\] are detected for the first time in an extragalactic object, the Circinus galaxy.

###### Acknowledgements.

We thank the Paranal staff for excellent support, Bill Vacca for discussions, and the referee for helpful comments. This work is supported by GIF grant I-551-186.07/97.


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# Elliptic Flow from Color Glass Condensate

## Abstract

We show that an observable fraction of the measured elliptic flow may originate in classical gluon fields at the initial stage of a peripheral high-energy nuclear collision. This mechanism complements the contribution of late stage mechanisms, such as those described by hydrodynamics, to the observed elliptic flow.

The elliptic flow $`v_2`$, both integral and differential, is a sensitive measure of collectivity of the excited and dense matter produced in ultra-relativistic heavy ion collisions . The first measurements of $`v_2`$ from RHIC, at center of mass energies of 130 and 200 GeV, have been reported recently . Hydrodynamic (HD) analysis, based on the assumption of local thermal equilibrium, matches the data for the integral $`v_2`$ at large centralities, but the agreement gets worse for peripheral events . HD models also reproduce the differential $`v_2`$ up to momenta of 1.5 GeV/c at mid-rapidity. However, above $`1.5`$ GeV, the experimental $`v_2`$ appears to saturate, while the HD model $`v_2`$ still grows .

It is natural to expect $`v_2`$ to be sensitive to the early evolution of the system , when the energy density of the produced matter is at its highest, and before the system has equilibrated. Here we compute the contribution to $`v_2`$ at mid-rapidity from the strong fields generated shortly after the collision. These fields originate in a Color Glass Condensate (CGC) , formed in a nucleus by low-x partons as their distributions saturate . The CGC is characterized by the color charge per unit area $`\mathrm{\Lambda }_s`$ which grows with energy, centrality and the size of the nuclei. Estimates for RHIC give $`\mathrm{\Lambda }_s1.42`$ GeV. Since the gluon multiplicities in CGC are large, $`1/\alpha _S(\mathrm{\Lambda }_s^2)>1`$, CGC admits a classical description. In a collision, gluon production results from overlapping CGCs of the incident nuclei . Our numerical work  confirmed that strong color fields of order $`1/\alpha _s`$ emerge in a proper time $`\tau 1/\mathrm{\Lambda }_s`$ after the collision.

As before, we assume strict boost invariance, i.e., the dimensionality of the problem is 2+1. For a numerical solution we use lattice discretization. Our original setup, suitable for central collisions of very large nuclei, must be adapted for the task at hand. To study effects of anisotropy and inhomogeneity, we consider finite nuclei. We also impose suitable neutrality conditions on the color sources  to prevent gluon production far outside the nucleus.

We model a nucleus as a sphere of radius $`R`$, filled with randomly distributed nucleons. Within each nucleon we first generate, throughout the transverse plane, a spatially uncorrelated Gaussian color charge distribution of the width $`\mathrm{\Lambda }_\mathrm{n}`$. Next, we remove the monopole and dipole components of the distribution by subtracting the appropriate uniform densities. Since the color charges of the nucleons are uncorrelated, $`\mathrm{\Lambda }_s`$ becomes position-dependent, peaking at the center and vanishing at the periphery of a nucleus. We adjust $`\mathrm{\Lambda }_\mathrm{n}`$ to ensure a desired value of $`\mathrm{\Lambda }_{s0}`$, i.e., $`\mathrm{\Lambda }_s`$ at the center. Next, we use our standard methods  and determine the classical fields as a function of $`\tau `$.

The calculation of $`v_2`$ involves determining the gluon number $`N`$, a quantity whose meaning is ambiguous outside a free theory. We resolve this ambiguity by computing the number in two different ways; directly in Coulomb Gauge (CG) and by solving a system of relaxation (cooling) equations for the fields . Both definitions give the usual particle number in a free theory. We expect the two to be in good agreement for a weakly coupled theory. If the two disagree strongly, we should not trust either. Details of the cooling method, as applied to $`v_2`$, are presented in our recent paper .

The cooling and the CG results should converge at late times, when the system is weakly coupled. The two methods agree for $`N`$ at fairly early times. For $`v_2`$, this convergence occurs at much later $`\tau `$, because, as explained below, $`v_2`$ is dominated by soft modes with momenta $`p_\mathrm{T}<\mathrm{\Lambda }_{s0}`$. Following the evolution of the system to very late $`\tau `$ is computationally taxing. We therefore only compute $`v_2`$ at late $`\tau `$ for a selected value of $`\mathrm{\Lambda }_{s0}R`$ and centrality and extrapolate $`v_2`$ from the early to the late $`\tau `$ for the remaining values. The results, for different values of $`\mathrm{\Lambda }_{s0}R`$, are shown in Fig. 1 as a function of $`n_{\mathrm{ch}}/n_{\mathrm{tot}}`$. Clearly, our asymptotic values of $`v_2`$ undershoot the data. Nevertheless, we see that an observable amount of $`v_2`$ is produced classically in the pre-equilibrium stage of a collision.

Our differential $`v_2`$, shown in Fig. 2 for $`b/2R=0.75`$ and $`\mathrm{\Lambda }_{s0}R=74`$, grows rapidly and is peaked for $`p_\mathrm{T}\mathrm{\Lambda }_{s0}/4`$. A related analytical result  is that for $`p_\mathrm{T}\mathrm{\Lambda }_{s0}`$, $`v_2(p_\mathrm{T})\mathrm{\Lambda }_{s0}^2/p_\mathrm{T}^2`$, consistent with our numerical data. The dominance of $`v_2`$ by very soft modes helps explain the persistent difference between the cooling and the CG values: these modes remain strongly coupled and cannot be described within a free theory until very late $`\tau `$. Concomitantly, the soft modes contain many gluons and may be described classically even at the late $`\tau `$ considered. Our $`v_2(p_\mathrm{T})`$ clearly disagrees with experiment .

Note that experimental $`v_2`$ is found indirectly, in particular, from multiparticle cumulants . It has been argued recently that non-flow correlations explain much of the measured $`v_2`$ . We plan a numerical study of non-flow effects.

We thank K. Filiminov, U. Heinz, D. Kharzeev, R. Lacey, Z. Lin, L. McLerran, A. Mueller, J.-Y. Ollitrault, K. Rajagopal, J. Rak, S. Voloshin, Nu Xu, E. Shuryak and D. Teaney for comments; Sourendu Gupta for contributing to early stages of this work. We acknowledge support from: DOE Contract No. DE-AC02-98CH10886 (R.V.), the Portuguese FCT under grants CERN/P/FIS/40108/2000 and CERN/FIS/43717/2001 (A.K., R.V.), RIKEN-BNL (R.V., Y.N.), and NSF Grant No. PHY99-07949. A.K. thanks the BNL NTG for hospitality.


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# Modelling the quark propagator

## 1 The lattice quark propagator

The quark propagator is a fundamental quantity of QCD. Though gauge dependent, it manifestly displays dynamical chiral symmetry breaking, contains the chiral condensate and $`\mathrm{\Lambda }_{\text{QCD}}`$, and has been used to compute the running quark mass . Some model hadron calculations rely on ansätze for the quark propagator , yet on the lattice we have the opportunity to study it in a direct, nonperturbative fashion.

We use the “Asqtad” quark action , a highly improved staggered action that formally has no $`𝒪(a^2)`$ errors. We extend some earlier work  by also using an improved gluon action. We have calculated the quark propagator on three sets of configurations: $`12^3\times 24`$ and $`16^3\times 32`$ at $`\beta =4.60`$ ($`a=0.125`$ fm) and $`16^3\times 32`$ at $`\beta =4.38`$ ($`a=0.167`$ fm), each ensemble consisting of 100 configurations. The configurations were fixed to Landau gauge. Most results shown here are from the larger, finer lattice, where we used 8 quark masses: $`ma`$ = 0.012, 0.018, 0.024, 0.036, 0.048, 0.072, 0.108, 0.144 (19 to 114 MeV).

In the (Euclidean) continuum, Lorentz invariance allows us to decompose the full quark propagator into Dirac vector and scalar pieces

$$S^1(p^2)=Z^1(p^2)[i\gamma p+M(p^2)].$$
(1)
Asymptotic freedom means that, as $`p^2\mathrm{}`$, $`S^1(p^2)i\gamma p+m,`$ (the free propagator) where $`m`$ is the bare quark mass.

From consideration of the tree-level form of our lattice action, we define the momentum variable

$$q_\mu \mathrm{sin}(p_\mu )\left[1+\frac{1}{6}\mathrm{sin}^2(p_\mu )\right]$$
(2)
for the Asqtad action, where $`p_\mu `$ is the usual lattice momentum,

$$p_\mu =\frac{2\pi n_\mu }{aL_\mu }n_\mu [\frac{L_\mu }{4},\frac{L_\mu }{4}).$$
(3)
By considering the propagator as a function of $`q_\mu `$ instead of $`p_\mu `$, we ensure that the lattice quark propagator has the correct tree-level form for $`Z`$ and hopefully better approximates its continuum behaviour. It has already been seen that this produces a significant improvement in the rotational symmetry of $`Z`$ . This prescription does not, however, tell us how to treat the mass function and in the past it has been considered as a function of either $`p`$ or $`q`$ in different studies.

Figure 1 shows the quark mass function for the coarser lattice as a function of both $`p`$ and of $`q`$. $`M`$ clearly has less anisotropy when plotted against $`q`$. This issue has been studied for the overlap quark propagator and there the mass function appears to converge to the continuum limit most rapidly as a function of $`p`$ . The optimal momentum variable must therefore be determined for each action.

We test for finite volume effects by comparing the quark propagator on the two $`\beta =4.60`$ lattices in Fig. 2. No sign of finite volume artefacts is seen in the mass function, but the infrared supression of $`Z`$ is stronger on the smaller lattice.

## 2 Parameterising the data

The mass dependence of $`M(q)`$ can be seen in Fig. 3. Dynamical chiral symmetry breaking can be seen in the infrared enhancement of the mass function which, for small quark masses, is almost independent of the bare mass. For large quark mass, the function flattens off. In the case of the $`Z`$ function, dependence on the quark mass is very weak.

In the continuum, in the chiral limit, the asymptotic behaviour of the quark mass function is related to the chiral condensate . We performed an extrapolation to the chiral limit using a quadratic fit in the quark mass to the cylinder cut data. A determination of the chiral condensate was then be made by fitting to the tail of $`M(q)`$. We chose 2-3 GeV ($`ap=1.271.9`$) for the fit region and set $`\mathrm{\Lambda }_{\text{QCD}}`$ at 691 MeV000This was computed by taking the ALPHA result of $`\mathrm{\Lambda }^{\overline{MS}}=239`$ MeV  and converting it to the $`\stackrel{~}{MOM}`$ scheme as described in Ref. .. We find $`(\overline{\psi }\psi )^{1/3}=270(27)`$ MeV; the quoted error is purely statistical.

A fit to each of the mass functions was done using the ansatz

$$M(q^2)=\frac{c\lambda ^{2(\alpha 1)}}{q^{2\alpha }+\lambda ^{2\alpha }}+\widehat{m}.$$
(4)
This is the same as the ansatz used in Ref. , but written slightly differently. We shall refer to it here as the “simple” ansatz. Fit results are shown in Table 1.

As before, we see that at small quark masses $`\alpha 1.5`$ is favoured, while it is near one for the heavier quarks. In this model, $`\alpha `$ is acting as a function of the bare mass, controlling the dynamical symmetry breaking. One fit is shown, for $`M(q^2)`$ at zero quark mass, in Fig. 3.

We also investigated a more “complete” ansatz,

$$\begin{array}{c}M(q^2)=c\left(\frac{A\lambda ^{2(\alpha 1)}}{q^{2\alpha }+\lambda ^{2\alpha }}+\frac{1}{q^2+\lambda ^2}\left[\mathrm{ln}\frac{q^2+\lambda ^2}{\mathrm{\Lambda }_{\text{QCD}}^2}\right]^{\gamma _M}\right)\hfill \\ \hfill +\frac{\widehat{m}}{\left[\mathrm{ln}\left((q^2+\lambda ^2)/\mathrm{\Lambda }_{\text{QCD}}^2\right)\right]^{d_M}},\end{array}$$
(5)
which is an extension of the one used above that has the correct asymptotic behaviour. $`A`$ is dimensionless, $`\widehat{m}`$ is the RGI quark mass, $`d_M`$ is the anomalous dimension of the mass, $`\gamma _M=d_M1`$, and $`c`$ can be related to the scalar condensate . Unfortunately, the current data is insufficient to simultaneously determine $`A`$ and $`c`$. It is possible to determine $`c`$ separately from the asymptotic behaviour, as above, but the end product fits the data no better than the simple ansatz.

The work of UMH and POB was supported in part by DOE contract DE-FG02-97ER41022. DBL and AGW acknowledge financial support from the Australian Research Council.


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# Three-body monopole corrections to the realistic interactions

## Abstract

It is shown that a very simple three-body monopole term can solve practically all the spectroscopic problems—in the $`p`$, $`sd`$ and $`pf`$ shells—that were hitherto assumed to need drastic revisions of the realistic potentials.

The first exact Green’s function Monte Carlo (GFMC) solutions for $`A>4`$ nuclei confirmed that two-body (2b) interactions fell short of perfectly reproducing experimental data pud97 . The inclusion of a three-body (3b) force lead to excellent spectroscopy, but some problems remained for the binding and symmetry energies and spin orbit splittings. No core shell model calculations (NCSM) zhe93  have recently developped to the point of approximating the exact solutions with sufficient accuracy to provide a very important—though apparently negative—result in 10nav02 : While in the lighter systems the spectra given by a strict two-body potential are not always good—but always acceptable—in 10B, the spectrum is simply very bad.

My purpose is to show the striking analogy between this situation and what occurs in conventional ($`0\mathrm{}\omega `$) shell model calculations with realistic G-matrices, and then explain how a very simple 3b term can solve practically all the spectroscopic problems—in the $`p`$, $`sd`$ and $`pf`$ shells—that were hitherto assumed to need drastic revisions of the realistic (R) 2b potentials.

The first realistic matrix elements kuo66 , and the first large scale shell model codes fre69  appeared almost simultaneously. Calculations for up to five particles in the $`sd`$ shell gave very satisfactory results, but the spectrum of 22Na (i.e., $`(sd)^6T=0`$) was very bad hal71 . (Note that 10B is $`(p)^6T=0`$). At the time nobody thought of 3b forces, and naturally the blame was put on the 2b matrix elements ($`V_{stuv}^{JT},stuv`$ are subshells). The proposed phenomenological cures amounted to fit them to the experimental levels. Two “schools” emerged: One proposed to fit them all (63 in the $`sd`$ shell), and lead eventually to the famous USD interaction wil84 ; bro88 . The alternative was to fit only the centroids, given in Eqs. (1,2).

$`V_{st}^T`$ $`=`$ $`{\displaystyle \frac{_JV_{stst}^{JT}(2J+1)[1()^{J+T}]\delta _{st}}{(2J+1)[1()^{J+T}]\delta _{st}}},`$ (1)
$`a_{st}`$ $`=`$ $`{\displaystyle \frac{1}{4}}(3V_{st}^1+V_{st}^0),b_{st}=V_{st}^1V_{st}^0`$ (2)
$`n_{st}`$ $`=`$ $`{\displaystyle \frac{1}{1+\delta _{st}}}n_r(n_s\delta _{st}),`$ (3)
$`T_{st}`$ $`=`$ $`{\displaystyle \frac{1}{1+\delta _{st}}}(T_rT_s{\displaystyle \frac{3}{4}}n_{st}\delta _{st})`$ (4)
$`H_m`$ $`=`$ $`{\displaystyle \underset{s}{}}\epsilon _sn_s+{\displaystyle \underset{st}{}}(a_{st}n_{st}+b_{st}T_{st})`$ (5)
They are associated to the 2b quadratics in number ($`n_s`$) and isospin operators ($`T_s`$), Eqs. (3,4), and they define the monopole Hamiltonian, Eq. (5), in which we have added the single particle (1b) term. The idea originated in Ref. pas76 , where it was found that the Kuo Brown (KB) interaction in the $`pf`$ shell kuo68  could yield excellent spectroscopy through the modifications ($`ff_{7/2},rf_{5/2},p_{3/2},p_{1/2}`$),

$$\begin{array}{c}V_{fr}^T(\text{KB1})=V_{fr}^T(\text{KB})()^T\mathrm{\hspace{0.17em}300}\text{ keV},\hfill \\ V_{ff}^0(\text{KB1})=V_{ff}^0(\text{KB})350\text{ keV},\hfill \\ V_{ff}^1(\text{KB1})=V_{ff}^1(\text{KB})110\text{ keV}.\hfill \end{array}$$
(6)
The validity of this prescription was checked in perturbative calculations pov81 , and convincingly confirmed for $`A=4752`$ once exact diagonalizations became feasible cau89 ; zuk97 ; pov01a ; pov01b ; note1 .

In what follows $`f`$ will stand generically for ($`p_{3/2},d_{5/2},f_{7/2}`$) in the ($`p,sd,pf`$) shells respectively. Obviously $`r=p_{1/2}`$ and $`rd_{3/2},s_{1/2}`$ for the $`p`$ and $`sd`$ shells.

Nowadays the 2b $`NN`$ potentials are nearly perfect, and the calculations are exact. Therefore, the blame for bad spectroscopy must be put on the absence of 3b terms. Which means that the monopole corrections must be 3b and Eq. (5) must be supplemented by

$$\underset{stu}{}(a_{stu}n_{stu}+b_{stu}T_{stu}),$$

where $`n_{stu}n_{rs}n_t`$, or $`n_r(n_r1)(n_r2)/6`$ and similar forms for $`T_{stu}`$. To simplify matters we—tentatively—allow only contributions of the type $`n_{st}(n2)`$ and $`T_{st}(n2)`$, i.e., 2b terms modulated by the total number of particles $`n`$. It should be borne in mind that a 3b interaction also produces 2b pieces in the model space, exactly in the same way that the 2b interaction produces the single particle splittings by summing over the core orbits $`c`$ of degeneracy $`D_c`$,

$$\underset{c}{}a_{sc}n_sn_c=n_s\underset{c}{}a_{sc}D_cn_s\epsilon _s.$$
(7)
Note that a 3b potential will produce both 1b and 2b terms. We need not worry about the former because they correct $`\epsilon _s`$ which will be taken from experiment as traditionally done. The latter, together with the 3b part will transform the realistic (R) 2b centroid $`V_{st}^T(\text{R})`$ into $`V_{st}^T(\text{R1})=V_{st}^T(\text{R})+(\alpha _{st}^T+\beta _{st}^Tn)V_{st}^T(\text{R})+\chi _{st}^T`$.

$`H_m`$ can be characterized by demanding correct single particle and single hole spectra around closed shell nuclei duf99 . This set ($`cs\pm 1`$) is taken to include the differences in binding energies (gaps) $`2BE(cs)BE(cs+1)BE(cs1)`$. The major monopole correction involves the gaps around 12C, 28Si, 48Ca and 56Ni which are too small to produce the observed double magicity note2 . It will be taken care by a single linear form $`\kappa \kappa (n)`$. The generalization of Eq. (6) is then

$$\begin{array}{c}V_{fr}^T(\text{R1})=V_{fr}^T(\text{R})()^T\kappa +\chi _{fr}^T,\hfill \\ V_{ff}^T(\text{R1})=(V_{ff}^T(\text{R})1.5\kappa )\delta _{T0}+\chi _{ff}^T,\hfill \\ V_{rr^{}}^T(\text{R1})=V_{rr^{}}^T(\text{R})+\chi _{rr^{}}^T.\hfill \end{array}$$
(8)
The single particle splittings above the $`f`$ closures are quite well given by some R interactions. Hence the corrective term $`\chi _{fr}^T`$—which will prove useful in the $`sd`$ shell—is most likely to have a 2b origin. $`\chi _{ff}^T`$ is introduced only for completeness and will be altogether disregarded. $`\chi _{rr^{}}^T`$ must play an important role because the single hole states (at $`A=15`$, 39 and 79) note3  are severely missed. However, they have little influence on the nuclei we shall study (at the beginning of the shells).

For the 10B spectrum in Fig. 1 the black squares show the results of Návratil and Ormand (NO) (nav02, , Fig 4, 6$`\mathrm{}\mathrm{\Omega }`$) for the low lying $`T=0`$ states in 10B. The black circles correspond to the bare KLS G-matrices kah69 ; lee69  used in abz91 . The agreement with experiment (lines) ajz88  is poor but the agreement between the calculations is good. This is not a joke, but an important remark: NO provides the foundation for a conventional G-matrix study. As emphasized over the years pas76 ; abz91 ; duf96 , the realistic G-matrices are very close to one another and will provide good spectra once monopole corrected. Absolute energies and strength functions are another matter, and much remains to be learnt from exact and no-core results.

The open pentagons in Fig. 1 correspond to the classic Cohen Kurath fit coh65  (CK). The open squares and circles refer to the KLS interaction with a $`\kappa =1.1`$ correction in Eq. (8). The open squares test the influence of the $`\chi _{rr}^T`$ term through a uniform attraction of 1.5 MeV (in CK it is about 3 times as large). Conclusion: there is not much to choose between the two LKS corrected cases. Moreover, they are practically as good as CK except for the second $`J=3`$ level.

There are two reasons not to dwell any longer in the $`p`$ shell. The first is that the aim of this letter is to show that the monopole corrections must be 3b, i.e., $`\kappa `$ must be linear in $`n`$, which demands examining cases of sufficiently different $`n`$. Unfortunately this is impossible without bringing in the other possible contributions: For example, $`\chi _{rr}^T`$ is not very significant in 10B ($`n=6`$), but it is important in 12C ($`n=8`$) and crucial in 14N ($`n=10`$). Therefore, there is no way of exploring what a single term in Eq. (8) does: all must contribute. As it happens—and this is the second reason—the full exploration has been done abz91 , and the results were excellent. At the time, the problem was that the 3b contributions turned out to be large and important, and the authors did not know what to do with them.

For the 22Na spectrum in Fig. 2 the black squares show the results for the venerable KB kuo66 . The black circles correspond to the BonnC (BC) G-matrices hjo95 ; note4 . The agreement with experiment (lines) end90  is poor but the agreement between the calculations is good. Again, this is not a joke, but an important remark: as mentioned, there are very little differences between the realistic G-matrices. The open pentagons correspond to Wildenthal’s USD wil84 . The open squares and circles refer to the KB and BC interactions with $`\kappa =0.9`$ and 0.85 corrections respectively. We shall come to the triangles soon. Though USD is closer to experiment, the corrected R interactions do definitely well.

The story repeats itself for 23Na and 24Mg in Fig. 3. The notations are the same as in Fig. 2. The agreement with experiment is now truly satisfactory, and the plotting technique adopted makes the physics quite evident: the trouble with a 2b-only description is that the excited band $`K=1/2`$ in 23Na, and the $`K=2(\gamma )`$ band in 24Mg are too low.

The open triangles in Figs. 2 and 3 show what happens with KB when—instead of keeping $`\kappa `$ fixed—we increase it by steps of 0.5 per $`n`$. Though there is an improvement, it is not sufficient to claim the irrefutability of a 3b mechanism. The proof comes when we move to Figs. 4: In 27Si, 28Si, and 29Si the local value of $`\kappa `$ (open squares and circles) has decreased to 0.60 for KB and to 0.55 for BC. A constant $`\kappa `$ is totally ruled out, while he linear law (triangles) does quite well. Clearly, the 3b terms are indispensable. The superb 2b-only USD fit was obtained mostly through the massacre of a strong $`JT=20`$ pairing term that is a constant feature of the R interactions, which makes USD R-incompatible (duf96, , Section V). This has been known for some time and it is only occasionally that trouble may arise. The problem has been the difficulty, so far, of obtaining an R-compatible fit of comparable quality. The mild exception comes from abz91  where, as in the $`p`$ shell, the 3b contributions turned out to be so large and important, that the authors did not know what to do with them.

In the $`pf`$ shell KB1 (or KB3) is very good for $`A=47`$-52 but it produces too large a gap at 56Ni (7.5 MeV against the observed 6.3 MeV). The most serious problem comes from the first $`BE2(20)`$ transition in 58Ni which falls short of the observed value (140 e2fm4) by a factor $`0.4`$. Here it is expedient to replace the constants in Eq. (6) by linear terms that have the same value at $`A=48`$, and are reduced by a factor $`0.7`$ at $`A=56`$ ( Eq. (8) works as well). The situation in 56Ni becomes consistent with experiment but in 58Ni it remains unacceptable. The problem is solved by BonnC (BC) hjo95 , with the same $`\kappa `$ reduction of $`0.7`$ in going from $`A=48`$ to $`A=56`$. The key difference between KB anb BC is that the intensity of the quadrupole force (in MeV, extracted as in duf96 ) is 2.7 for KB and 3.2 for BC. This discrepancy is somewhat disturbing, but it does alter the basic fact that 3b monopole terms are necessary. Fig. 5 shows that for $`\kappa =0.43`$, BC produces a backbening pattern in 48Cr that is practically as good as the KB3 one. At $`\kappa =0.28`$—the correct value around $`A=56`$—the agreement with experiment is destroyed.

There are several other indications that a 3b interaction is essential. Perhaps the most significant is the following: The monopole centroids $`V_{f_{7/2}(sd)}^T`$ must be such that when $`f_{7/2}`$ fills the $`d,(l=2)`$ orbits are depressed with respect to the $`s,(l=0)`$ one duf99 . However, it is clear from the spectrum and the spectroscopic factors in 29Si that the filling of $`d_{5/2}`$ favours the $`p,(l=1)`$ orbit(s) over the $`f,(l=3)`$ ones end90 . A 2b-only assumption leads to a contradiction: if $`f_{7/2}`$ acting on the $`sd`$ shell favours the larger $`l`$ orbits, $`d_{5/2}`$ acting on the $`pf`$ shell must do the same. Without unacceptable ad-hoc assumptions, a 2b mechanism cannot do otherwise but a 3b one can.

From what we have seen, 3b monopole forces make things simpler, and there are good reasons to believe that the formidable task of a full treatment—including multipole terms—need not be inevitable . A recent generation of 3b potentials pie01  has made it possible for the exact solutions to eliminate the more offending aspects of the 2b 10B spectrum pie02 . It will be of much interest to check whether the underlying mechanism corresponds to the one proposed in this letter. At any rate, a full characterization of the 3b potentials is not an easy matter, and it could be hoped that information coming from shell model studies may prove valuable. Especially at a time when GFMC and no-core calculations have rigorously established the basic reliability of such studies.

Several obsevations of Alfredo Poves and Frédérique Nowacki have been of great help.


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# IFUP-TH 2002/31, TRINLAT-02/03 A Hamiltonian lattice study of the two-dimensional Wess-Zumino model

## 1 INTRODUCTION

Numerical simulations of lattice field theories are usually performed in the Lagrangian formulation. Nonetheless, we think there are very good reasons to develop numerical simulation techniques for the Hamiltonian approach : powerful many-body techniques are available , which allow the direct computation of the vacuum wave function properties; fermions are implemented directly and need not be integrated out; properties like the mass spectrum are more immediate. Finally, universality checks between the Lagrangian and the Hamiltonian formalism are very welcome.

## 2 THE MODEL

We study the Hamiltonian lattice version of the two-dimensional Wess-Zumino model described in Refs. ; we only wish to highlight here the main features of the formulation.

In the Hamiltonian formalism, since $`H`$ is conserved, it is possible to preserve exactly a 1-dimensional subalgebra of the original supersymmetry algebra, i.e., we can write $`H=Q^2`$, where $`Q`$ is a fermionic charge. This subalgebra is enough to guarantee some of the most important property of supersymmetry, including a non-negative spectrum, and pairing of fermionic and bosonic states of nonzero energy; spontaneous breaking of supersymmetry is equivalent to a strictly positive ground-state energy $`E_0`$; the full supersymmetry algebra is recovered in the continuum limit together with Lorentz invariance.

In order to obtain a Hamiltonian free of fermion sign problems, and therefore amenable to Quantum Monte Carlo methods, we adopt free boundary conditions, with lattice size $`L2(mod4)`$.

The model is parametrized by a prepotential $`V(\varphi )`$, an arbitrary polynomial in the bosonic field. The two-dimensional Wess-Zumino model is superrenormalizable; fields do not renormalize, and only $`V(\varphi )`$ needs to be normal ordered.

In strong coupling at leading order, the model reduces to independent copies of supersymmetric quantum mechanics, one for each site; supersymmetry is broken if and only if the degree of the prepotential $`V`$ is even . In weak coupling, on the other hand, supersymmetry is broken at tree level if and only if $`V`$ has no zeroes. The predictions of strong coupling and weak coupling are quite different, and it is interesting to study the crossover from strong to weak coupling.

## 3 MONTE CARLO SIMULATIONS

We perform our simulations using the Green Function Monte Carlo (GFMC) algorithm . A discussion of GFMC in the context of the present problem can be found in Ref. ; we only wish to remark the main features of the algorithm: the aim is to generate a stochastic representation of the ground-state wavefunction, which is then used to compute expectation values of observables. Statistical fluctuations are reduced with the help of a guiding wavefunction, whose free parameters are determined dynamically during the simulation. In order to keep the variance of observables finite as the simulation proceeds, it is necessary to simulate a population of $`K`$ walkers (field configurations at fixed time), and extrapolate the results to $`K\mathrm{}`$.

We focus on the case $`V=\lambda _2\varphi ^2+\lambda _0\varphi `$; strong coupling always predicts supersymmetry breaking; weak coupling predicts unbroken supersymmetry for $`\lambda _0<0`$; according to Ref. , unbroken supersymmetry should be accompanied by a nonzero $`\varphi `$ (parity breaking).

We presented preliminary results, obtained by GFMC, for intermediate couplings in Ref. ; our aim is to extend the study towards the continuum limit and to larger lattices.

Perturbative computations show that

$$\lambda _2a\lambda _2^{\mathrm{ren}},\lambda _0a\lambda _0^{\mathrm{ren}}+a\lambda _2^{\mathrm{ren}}\frac{1}{2\pi }\mathrm{ln}\left(aM\right),$$
(1)
where $`\lambda _i`$ is the adimensional lattice bare coupling, $`\lambda _i^{\mathrm{ren}}`$ is the renormalized (continuum) coupling, with dimension of $`m^1`$, defined at the mass scale $`M`$, and $`a`$ is the lattice spacing. We study, as $`\lambda _20`$, the trajectory

$$\lambda _0=\frac{\lambda _2}{2\pi }\mathrm{ln}(4\lambda _2),$$
(2)
corresponding to a perturbative RG trajectory (1); the effect of $`\lambda _0`$ is small in the range we considered, therefore we expect Eq. (2) to be a reasonable approximation to a true RG trajectory.

We estimate the correlation length from the exponential decay of the connected correlation function $`G_d=\varphi _n\varphi _m_c`$ averaged over all $`n,m`$ pairs with $`|mn|=d`$, excluding pairs for which $`m`$ or $`n`$ is closer to the border than (typically) 8. In our formulation, fermions are staggered and even/odd $`d`$ correspond to different channels.

We begin with the discussion of the case $`V=0.35\varphi ^2+0.02`$, for which we have obtained the statistics of $`4\times 10^6`$ GFMC iterations. The even-$`d`$ channel is plotted in Fig. 1; it is very difficult to extract a correlation length, presumably because $`\varphi `$ has a very small overlap with the lightest state of the channel, and the value of $`\xi `$ quoted in Fig. 1 should be considered tentative. The odd-$`d`$ channel, plotted in Fig. 2, is much cleaner, and it is possible to estimate $`\xi `$ with a good precision.

For the other values of $`\lambda _2`$, the situation is similar but with larger errors; we have a statistics of at least $`10^6`$ iterations, which we are increasing to $`4\times 10^6`$. The values of $`\xi _{\mathrm{odd}}`$ follow nicely the expected behavior $`\xi 1/\lambda _2,`$ as shown in Fig. 3: the entire range $`0.088\lambda _20.35`$ seem to be in the scaling region, with $`\lambda _2=0.5`$ a borderline case. The values of $`\xi _{\mathrm{even}}`$ have very large errors, and it is hard to draw any conclusion from them.

We measure the ground state energy $`E_0`$ along the trajectory (2); the measurements have a very small statistical error, ranging from 1% for $`\lambda _2=0.044`$ (where $`E_0/L10^3`$) to 0.1% for $`\lambda _2=0.5`$. We extrapolate to $`L\mathrm{}`$ and $`K\mathrm{}`$ fitting $`E_0/L`$ to the form

$$E_0/L=_0\left(1+c_L/L+c_K/K\right).$$
(3)
$`E_0/L`$ is plotted in Fig. 4: it seems to behave $`\lambda _2^{5/3}`$, while naïve scaling would predict $`\lambda _2^2`$. The value of $`E_0/L`$ (disregarding this puzzling exponent) and the lack of any signal for a breakdown of parity (like a double-peaked distribution of $`\varphi `$) strongly hint that the trajectory (2) belongs to the phase with broken supersymmetry and zero $`\varphi `$. We are repeating the computation for trajectories with smaller $`\lambda _0`$.