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# Carbon Monoxide in type II supernovaeBased on observations collected at the European Southern observatory, Chile in time allocated to proposals 62.H-0708 and 65.H.-0462

## 1 Introduction

The presence of molecular emission in the spectra of supernovae while not new remains rarely detected. First detection of carbon monoxide in a supernova was in the spectra of SN 1987A (Catchpole & Glass catchpole (1987), McGregor & Hyland mcgregor (1987), Ames Research Center ames (1987), Oliva et al. oliva (1987), Spyromilio et al. spyromilio1 (1988)). In SN 1987A observations of the first overtone of CO at 2.3-$`\mu `$m were complemented by observations at 4.6-$`\mu `$m of the fundamental bands. In addition to carbon monoxide, the spectra of SN 1987A revealed bands of SiO (Meikle et al. meikle2 (1993); Roche et al. roche (1991)) and CS (Meikle et al. meikle2 (1993)). The presence of H$`{}_{}{}^{+}{}_{3}{}^{}`$ is also claimed in the spectra of SN 1987A (Miller et al. miller (1992)) although alternative atomic species can also explain the identified features. Spyromilio & Leibundgut (spyromilio2 (1996)) reported the detection of CO first overtone emission in the spectra of the type II supernova 1995ad while Gerardy et al. (gerardy (2000)) and Fassia et al. (fassia2 (2000)) reported the presence of CO in SN 1998S.

The formation of molecules in the ejecta of supernovae, even CO - the most stable of diatomic molecules with a dissociation energy of 11.09 eV (Douglas & Møller douglas (1955)), is not trivial. The high UV field due to recombinations and the energetic electrons from the radioactive decays of 56Ni and its daughter 56Co create an inhospitable environment with multiple dissociation paths (see Lepp, Dalgarno & McCray lepp (1990)). The presence therefore of molecules in the ejecta imply a particular distribution of the material within the ejecta and place constraints on the degree of mixing possible. These effects have only been analyzed in detail in the well observed SN 1987A. The degree to which that object is representative of the entire class of type II SNe, which will almost by definition not be observed with the same accuracy, is of some importance.

Molecules also affect the degree of cooling of the ejecta. The partition function of a diatomic molecule such as CO is enormous compared to that of even a heavy ion such as Fe+. Moreover, the lower rotational levels of the fundamental, first and second overtones of CO require low energies for their excitations allowing them to continue cooling the ejecta even as the temperature drops.

Gerardy et al. (gerardy (2000)) and Fassia et al. (fassia2 (2000)) also report the detection of emission from dust in SN 1998S and Fassia et al. argue that the cooling by CO may lead to conditions that favour the formation of dust.

Here we report on observations of two more type II SNe in the near infrared which exhibit emission by carbon monoxide. In sect. 2 we report on the observations. The data are discussed and compared with those of SN 1987A and theoretical models in sect. 3.

## 2 Observations

SN 1998dl in NGC1084 (recession velocity 1411 kms-1) was discovered by King et al. (king (1998)), on 1998 August 20, from observations made at the 0.8-m Katzman Automatic Imaging Telescope (KAIT). It was subsequently found to have been present in images taken on 1998, August 2 and August 9. Filippenko (filippenko (1998)) detected hydrogen Balmer lines in early optical spectra classifying the object as a type II supernova.

SN 1998dl was observed at the ESO 3.58-m New Technology Telescope on La Silla, on 1999 January 1, at an age of approximately 150 days. The near-infrared camera and spectrograph SofI (Moorwood et al. moorwood (1999)) was used for these observations. The red low-resolution grism was used for the $`H`$ and $`K`$ band spectra. While the grism does cover the region between 1.8 and 1.92 $`\mu `$m the atmospheric transparency is very low and no useful data are available in this region. A 1 arcsecond slit was used which gives a resolution of $`\lambda `$/$`\mathrm{\Delta }\lambda `$ of 650 and a wavelength coverage from 1.5 $`\mu `$m to 2.5-$`\mu `$m. The spectroscopic standard BS 2290 (Allen & Cragg allen (1983)) was used to remove atmospheric features and to correct for the spectral response of the instrument. The conditions were not photometric and therefore the absolute fluxing of the spectrum is arbitrary. The slit projects to 3 pixels on the detector oversampling the data. Narrow features, of order 3 pixels (e.g. the particularly prominent feature at 2 $`\mu `$m), in the spectra are not real but result from incomplete corrections for atmospheric features.

Supernova 1999em in NGC 1637 (recession velocity 717 kms-1) was discovered by Li (li (1999)) from observations made, on 1999 October 29, at the KAIT. Jha et al. (jha (1999)) and Deng et al. (deng (1999)) classified the object as a type II supernova based on spectroscopic observations.

SN 1999em was observed, on 2000 April 24, at an age of approximately 170 days with the same instrumental configuration as 1998dl. The spectroscopic standard used in this case was HIP 27855 (Perryman et al. perryman (1997)). The accurate removal of atmospheric features requires that the standard and the target are observed using the same resolving power. The usage of a narrow slit in both observations of the standard and the target implies that a separate photometric calibration of the data needs to be made to recover absolute fluxes. The imaging mode of SofI was used for this purpose and the NICMOS standard S121-E (Persson et al. persson (1998)) was used for the calibration. The derived $`K_s`$ magnitude of the supernova was 15.1. The mean flux of the observed spectrum was corrected to the this magnitude.

## 3 Discussion

The spectra of SN 1998dl and SN 1999em are displayed in Figs. 1 and 2, respectively. The data are shown at their observed wavelengths without correction for the recession velocity of the parent galaxies. The spectra are characterized by a strong continuum upon which emission lines are superimposed. The strong Brackett $`\gamma `$ line (rest wavelength 2.1655 $`\mu `$m) is evident. In the SN 1999em data the shorter wavelength transitions of the Brackett series can also be seen. Long-wards of the Br$`\gamma `$ line, at 2.21 $`\mu `$m, a broad feature identified by Meikle et al. (meikle1 (1989)) in the spectra of SN 1987A as emission by the 2.207 $`\mu `$m NaI 4s2S–4p2Po multiplet is evident111In Meikle et al. (meikle1 (1989)) the lower level of this multiplet in table 3 is incorrectly labeled as 4s2D. Starting at 2.3 $`\mu `$m and extending to the end of our spectral converage a broad feature is evident in the data. This broad feature we attribute to carbon monoxide first overtone transitions ($`\mathrm{\Delta }v=2`$). The much weaker second overtone ($`\mathrm{\Delta }v=3`$) is expected to start at 1.5 $`\mu `$m. Its contribution is expected to be only 1.4% of the strength of the first overtone (Bouanich & Brodbeck bouanich (1974)) and is therefore not detectable in our spectra. In much higher signal to noise data as would possibly be obtained at the VLT with ISAAC it might be possible to detect such emission. The fundamental ($`\mathrm{\Delta }v=1`$) band at 4.6 $`\mu `$m is very much stronger than the first overtone observed here but also in an extremely unfavourable atmospheric window. This fundamental band, as mentioned in the introduction, almost dominates the cooling of the ejecta for some time and observation would be of great interest. Unfortunately they are probably limited to a combination of the very biggest telescopes and the very nearest supernovae.

A strong emission feature is observed at 2 $`\mu `$m. As noted above the narrow spike superimposed on the broad emission is instrumental. In SN 1987A, a broad feature at the same wavelength was identified by Meikle et al. as emission by the CaI 4p3Po–3d3D multiplet and the \[FeI\] a5F5–a3F4 multiplet. Assuming a contribution to the 2 $`\mu `$m by \[FeI\] in the spectrum of SN 1998dl, the strong line at 1.51 $`\mu `$m could be identified as emission by the \[FeI\] a5D$`2`$–a5F4 multiplet. Alternatively MgI also has a strong transition at 1.5031 $`\mu `$m. The lower recession velocity of the parent galaxy of SN 1999em prevents us from detecting the same line in that spectrum.

At 2.06 $`\mu `$m both in SN 1998dl and SN 1999em a small absorption is present. This we identify as the P-Cygni trough of the HeI 2s1S–2p1Po 2.058 $`\mu `$m transition. We note that this region is one of poor atmospheric transmission with a strong telluric CO2 feature at 2.06 $`\mu `$m. While we believe that we have correctly compensated for this it is possible that the feature we identify as due to HeI is due to poor cancellation by of aforementioned atmospheric feature. HeI is expected to be very weak but its presence would be significant as highly excited He is a tracer for the presence of energetic electrons from the radioactive decay (Graham graham (1988); Fassia & Meikle fassia (1999)). The singlet transition observed here would need to develop sufficient optical depth to exhibit a P-Cygni trough. While transitions from 2s1S to the ground state of HeI are forbidden, depopulation of this energy level can occur via two photon decay with a low transition probability (A=51s-1). Given the age of the supernovae at the time of observation even this process would have de-populated the ground state of the 2.058 $`\mu `$m line. Recombinations are the obvious source of electrons which, as the transitions from the 1Po states to the ground are expected to be saturated, will naturally cascade down to the 2s1S level. Given the high ionization potential of He (24.587 eV) the presence of the 2.058 $`\mu `$m transition suggests that the excitation by energetic electrons argued by Graham and Fassia & Meikle is occuring also in these two SNe.

We have used simple line models to make fits to the data. These fits are shown in Figs. 3 and 4. The ingredients of the models are described below.

The continuum in the models is a black-body with a temperature of 3300 K for SN 1998dl and 2000 K for SN 1999em. The flux observed in the spectrum of SN 1999em at this temperature corresponds to a surface of last scattering expanding at 500 kms-1 for 170 days at a distance of 7.8 Mpc (Sohn & Davidge sohn (1998)).

For the carbon monoxide a simple LTE (Boltzmann distribution) model of the populations of the rotational-vibrational energy levels in the ground state electronic level $`{}_{}{}^{1}\mathrm{\Sigma }`$ of 12C16O (CO) was used. This model has been described before in Spyromilio et al. (spyromilio1 (1988)). Briefly, the energy levels for a given rotational level $`J`$ and a given vibrational level $`v`$ can be determined using:

$$\begin{array}{c}E=\omega (v+\frac{1}{2})\omega x(v+\frac{1}{2})^2+\omega y(v+\frac{1}{2})^3\hfill \\ +B_vJ(J+1)D_vJ^2(J+1)^2\hfill \end{array}$$
(1)
with $`\omega ,\omega x,\omega y,B_v`$ and $`D_v`$ from Young (young (1968)). The A values are given by

$$A_{vv^{}}=\frac{64\pi ^4\nu ^3}{3hg_J}(TM)^2$$
(2)
where $`\nu `$ is the transition frequency, $`g_J=2J+1`$ and TM is the transition matrix from vibrational level $`v`$ to $`v^{}`$. TM for $`\mathrm{\Delta }J`$ of $`\pm `$1 is given by Chackerian & Tipping (chackerian (1983)) The lowest 15 vibrational levels were included and within each 110 rotational level populations were calculated.

As has been shown in the spectra of SN 1987A (Spyromilio et al. spyromilio1 (1988)) the CO band heads are sensitive to the excitation temperature. Higher temperature in the CO model increase the contribution of higher vibrational pairs and increase the emission long-wards of the $`v=2`$ to $`v^{}=0`$ band-head. The quality of the data is not good enough to reliably distinguish between small changes in the temperature. The SN 1998dl data indicate a slightly higher temperature than the SN 1999em. The fits use 2500 K for SN 1998dl and 2000 K for SN 1999em. The uncertainty in these values is of order a few hundred degrees K. The difference in the temperatures leads to a significantly different appearance of the first overtone emission. The 2000 K temperature for the SN 1999em spectrum is based on the assumption that the drop in flux long-wards of 2.35 $`\mu `$m is real. The SN 1998dl spectra appear to show a much smoother decline towards longer wavelengths.

The velocity at which the CO is expanding can be used to constrain the mass of the progenitor (Gerardy et al. gerardy (2000)). In SN 1998S Gerardy et al. derive a high expansion velocity ($`v3000`$ kms-1) based on the smooth rise of the 2-0 R-branch band head and a progenitor mass in excess of 25 M. Fassia et al. (fassia2 (2000)) do not detect such a steep rise and argue for a lower velocity. In addition their modeling of the ejecta favours a lower mass progenitor. We argue below in favour of the low range of velocities although we, like Gerardy et al., have a smooth rise of the 2-0 R-branch band head.

In the spectra of SN 1987A a rigorous fitting of the expansion velocity could be made (Spyromilio et al. spyromilio1 (1988)) based on the appearance of the R-branch emission from each pair of energy states. Both Gerardy et al. (gerardy (2000)) and Fassia et al. (fassia2 (2000)) use the lack of clear separation of the R-branch band heads to place lower limits on the expansion velocity in the observations of SN 1998S. This same effect can be used by us to place a weak lower limit of 1000 kms-1 on the expansion velocity.

The comparison of SN 1998S with SN 1987A (see Gerardy et al. Fig. 6) shows that another line is possibly blended with the CO band head at 2.28 $`\mu `$m. This feature, which at the recession velocity of SN 1987A is observed at 2.26 $`\mu `$m, is discussed later but remains unidentified. The 2.26 $`\mu `$m feature is very strong in the spectra of SN 1999em and weakly present in our data on SN 1998dl. The same feature was present in the spectra of SN 1995ad (Spyromilio & Leibundgut spyromilio2 (1996)). We cannot account for the lack of detection of this in the data of Fassia et al. (fassia2 (2000)). The blending of this feature into the band head implies that models that do not take this into account will underestimate the true sharpness of the band head rise and derive higher than expected expansion velocities. The best estimate of the velocity of the CO, we believe, comes from the comparison of the observed spectra with those of SN 1987A (see Figs. 5 and 6). The good matching of the rise of the 2-0 band head suggests that the velocity observed in SN 1987A (1800–2000 kms-1; Spyromilio et al. spyromilio1 (1988)) is representative of the velocity of the CO in SN 1998dl and SN 1999em. Clearly in the absence of the blended line we would agree with Gerardy et al. (gerardy (2000)) and also derive a much higher expansion velocity for the CO. Each CO line in our models was convolved with a Gaussian line profile of FWHM 2000 kms-1.

The Brackett series line strengths in the model assume a case-B recombination spectrum at a temperature of 3000 K and electron density of 105 (Hummer & Storey hummer (1987)). The Br$`\gamma `$ and $`94`$ transitions are well fit using these parameters. The Br$`\delta `$ line lies at the very edge of the atmospheric window and the cancellation of the atmospheric features there is poor. While the norm would be not to display the spectra in this region due to the large uncertainties in the data we include them here. The data show that the spectra are consistent with the model. We do not derive any further information from the region around 1.92 $`mu`$m. Unfortunately the Br$`ϵ`$ transition lies in the gap between the two atmospheric windows and is not observable from the ground. The FWHM of the Gaussian line profile computed was 3000 kms-1. As has been the case in the other SNe in which CO was detected, the velocity of the hydrogen lines is higher than that of the CO.

The individual lines identified earlier as NaI, CaI and \[FeI\] have not been included in the displayed fits as the individual contributions of the species would be arbitrary.

As already discussed with respect to the expansion velocity, the observations presented here can be compared with the observations of SN 1987A (data from Meikle et al. meikle1 (1989)). Fig. 5 shows the data from SN 1987A taken at an age of 192 days superimposed on the spectra of SN 1998dl. The SN 1987A data have been scaled to match the flux in the CO feature and red-shifted to the recession velocity of NGC1084. The continuum underlying the SN 1987A data has been artificially adjusted to match the average continuum level in the SN 1998dl data. The SN 1998dl continuum is much bluer than that of SN 1987A at the epoch at which the comparison data are taken. The poor correlation at 2.25 $`\mu `$m is partially due to this effect and partially due to the difference in the strength of the 2.26 $`\mu `$m feature. Given the quality of the SN 1998dl data, this comparison, adds plausibility to the identification of CO in the spectra. Also as mentioned above it allows a more accurate determination of the velocity structure of CO than can be achieved from the models. A similar comparison is made in Fig. 6 for SN 1999em using SN 1987A data obtained at an age of 255 days.

The flux within the CO emission band for SN 1999em is 5.5$`\times `$10-11 ergs/s/cm2 which at the distance of NGC 1637 (7.8 Mpc; Sohn & Davidge sohn (1998)) is 20% lower than that of SN 1987A at a comparable epoch.

The mass that corresponds to this emission depends critically on the emission model. Our LTE model gives masses of order 10-4 M. Liu & Dalgarno liu (1995) predict a much higher mass ($``$10-3 M) for the same emission at this age and argue that the conditions within the ejecta favour the formation of this amount of CO. In fact it is expected that significantly more CO formed during the youth of the supernova ($`100`$ days after explosion) but has been destroyed. Gearhart, Wheeler & Swartz gearhart (1999) favour the formation of much less CO than Liu & Dalgarno and more in line with our mass estimates. Both Gerardy et al. (gerardy (2000)) and Fassia et al. (fassia2 (2000)) employ non-LTE and optically thick models to estimate the mass of CO emitting and derive high masses. These models base their input on assumptions and parameters that cannot be derived from our limited observations and even in the case of SN 1998S are based on assumed filling factors. Moreover Gerardy et al. argue that their comparisons are more a proof of principle rather than true models. We restrict ourselves therefore to our comparison with SN 1987A. Complications due to clumping and asphericity are beyond the scope of this work to address but it is worth noting that polarization has been detected in the spectra of SN 1999em (Leonard, Filippenko & Chornock leonard (1999); Wang et al. wang (1999)).

Sollerman et al. (sollerman (2001)) detected no sign of dust in spectroscopic observations of SN 1999em obtained at an age of 450 days. While the formation of molecules may provide the cold sites for dust formation in the ejecta of type II supernovae and therefore may be a necessary precondition, it is clearly not sufficient.

The feature at 2.26-$`\mu `$m short-wards of the CO $`v=20`$ band head remains unidentified. The formation of sufficient CO+, whose first overtone $`v=20`$ band head coincides with this feature, is excluded by both Gearhart et al. and Liu & Dalgarno. Note, however, that Petuchowski et al. petuchowski (1989) have argued that CO+ could form in sufficient quantities. The feature was reported by and identified as CO+ by Spyromilio et al. (spyromilio1 (1988)) and reported by Spyromilio & Leibundgut in the spectra of SN 1995ad. It is also observed by Gerardy et al. (gerardy (2000)) in SN 1998S. Fassia et al. (fassia2 (2000)) did not detect the emission in their spectra of SN 1998S. While theoretical models fail to predict the necessary amounts of CO+ the identification of this feature remains insecure.

## 4 Conclusions

The spectra presented in this paper combined with the observations presented by Spyromilio & Leibundgut (spyromilio2 (1996)), Gerardy et al. (gerardy (2000)) and Fassia et al. (fassia2 (2000)) suggest that the formation of CO in the ejecta of type II supernovae is ubiquitous at an age of 3 to 6 months.

The mass of CO present in the ejecta is difficult to estimate accurately. Our LTE models while simplistic rely on few assumptions with respect to the distribution and excitation of the CO. While for well studied supernovae such as SN 1987A the much more detailed models of Lepp, Dalgarno and McCray (lepp (1990)) are well justified, it is arguable whether the input parameters for such models are well enough constrained in the case of the objects described here. We therefore argue that since the absolute fluxes argee for SN 1987A and SN 1999em so, to first approximation, will the emitting masses.

The expansion velocity of the CO is not accurately determined. By comparison with SN 1987A we argue that velocities around 2000 kms-1 are consistent with our data. We also argue that the blending of the ubiquitous (in our data) feature at 2.26 $`\mu `$m with the 2-0 R branch band head has to be taken into account when using this profile for velocity determinations.

We note that comparing the spectra of the four other supernovae with CO emission with those of SN 1987A it is consistently the case that the spectral signature of the emission resembles that of SN 1987A at a later age than that at which the other SNe are observed.

The other aspects of our data indicate that the spectra of type II SNe in the near IR are very similar and that recombination continues to play a major role even 5 to 6 months after explosion.

A better understanding of the physical conditions in the ejecta of supernovae can be achieved with higher quality infrared data as would be obtained with ISAAC at the VLT. Very high quality data may even constrain the isotopic ratios of carbon and oxygen as the wavelengths of the band heads to shift depending on the exact isotopes.

###### Acknowledgements.

We thank the staff at the NTT for their excellent support over many years of observing. We thank David Silva for outNEDing NED. This research has made use of the NASA/IPAC Extragalactic Database (NED) which is operated by the Jet Propulsion Laboratory, California Institute of Technology, under contract with the National Aeronautics and Space Administration.


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# Gravity’s smoking gun?

## 1. Introduction

The concept that galaxies may not be fair tracers of the mass distribution was introduced in the early 1980s, in part in response to the observation that galaxies of different morphological types have different spatial distributions and that therefore they cannot all trace the mass (there are two excellent reviews on the subject: Strauss & Willick 1995 and Hamilton 1998). However, there was also another reason: to “satisfy the theoretical desire for a flat universe” (Davis et al. 1985, p.391). More precisely, biasing was introduced to reconcile the observations with the predictions of the Einstein-de Sitter cold dark matter (CDM) dominated model. At the time, it seemed that just a simple rescaling of the overall clustering amplitude by setting $`\xi _g(r)=b^2\xi (r)`$, where $`b2`$ might do the job (Davis et al. 1985). However, very soon thereafter, it became clear that this is not enough: while the unbiased ($`b=1`$) $`\xi (r)`$ had too large an amplitude at small $`r`$, the biased model did not have enough large-scale power to explain the observed bulk motions (Vittorio et al. 1987, Ostriker 1993). A similar conclusion could be drawn form comparison of the relative amplitude of clustering on large and small scales (eg Maddox et al 1990). The problem with the shape of $`\xi (r)`$ became explicit when measurements of $`\xi _g(r)`$ showed that the optically selected galaxies follow an almost perfect power law over nearly three orders of magnitude in separation. This result disagrees with N-body simulations. The standard ($`\mathrm{\Omega }_m=1`$) CDM model as well as its various modifications, including $`\mathrm{\Omega }_m<1`$ and a possible non-zero cosmological constant, fail to match the observed power law (see Fig 11-12 in Gaztañaga 1995, Jenkins et al. 1998; most of these problems were already diagnosed by Davis et al. 1985). Two alternative ways out of this impasse were recently discussed by Rees (1999) and Peebles (1999). A possible response to the CDM crisis is to build a model where simple phenomena, like the power-law behavior of $`\xi _g`$ are much more complicated than they seem. In particular, one can explore the possibility that the emergence of large scale structure is not driven by gravity alone but by “environmental cosmology” – a complex mixture of gravity, star formation and dissipative hydrodynamics (Rees 1999). A phenomenological formalism, appropriate for this approach was recently proposed Dekel & Lahav (1999). There are also some recent analytical models, based on halo profiles and halo-halo clustering (Seljak 2000, Scoccimarro etal 2001). An obvious alternative to environmental cosmology was recently discussed by Peebles (1999), who pointed out that “as Kuhn has taught us, complex interpretations of simple phenomena have been known to be precursors of paradigm shifts”. Instead, one can explore a simpler option, that galaxies trace the mass distribution, at least for local (low redshift), optically selected galaxies with a broad magnitude sampling. This approach rests on the idea that no matter how or where galaxies form, they must eventually fall into the dominant gravitational wells and therefore trace the underlying mass distribution (see Peebles 1980, hereafter LSS; Fry 1996).

The absence of biasing on large (weakly nonlinear) scales agrees well with other observational evidence. The measurements of the two-, three- and four-point connected moments of the density field in the APM catalog provide support for the hypothesis that galaxies trace the mass and also that the large-scale structure we observe today grew out of small-amplitude, Gaussian density fluctuations in an expanding, self-gravitating non-relativistic gas. Indeed, the theoretical predictions for the first few connected moments, based on this hypothesis (Juszkiewicz et al. 1993, Bernardeau 1994) are in good agreement with the APM measurements (Gaztañaga 1994, Gaztañaga & Frieman 1994, Frieman & Gaztañaga 1999, and references therein). The current precision of this higher order correlation test is $`20\%`$ and expected to improve with future data. The absence of biasing is also suggested by the most recent measurements of the mean relative pairwise velocity of galaxies (Juszkiewicz et al. 2000).

In this Letter we propose a new test of the biasing hypothesis. Our test is based on the behavior of $`\xi (r)`$ at the $`\xi =1`$ nonlinearity boundary. We describe our theoretical model in the next section. It is checked against N-body simulations in §3. It is then applied to the APM survey in §4. Finally, in §5 we discuss our results.

## 2. The inflection point

In the gravitational instability theory, newly forming mass clumps are generally expected to collapse before relaxing to virial equilibrium. If this were so, the relative mean velocity of particle pairs $`|v_{12}(r)|`$ would have to be larger than the Hubble velocity $`Hr`$ to make $`v_{12}(r)+Hr`$ negative. As a consequence of the pair-conservation equation (LSS), the slope $`d\mathrm{ln}\xi (r)/d\mathrm{ln}r\gamma (r)`$ must rapidly decrease with decreasing separation near the boundary of nonlinearity, i.e. when $`r\stackrel{<}{}r_o`$. This effect was recognized long ago by Gott & Rees (1975). When the expected “shoulder” was not found in the observed galaxy-galaxy correlation function, Davis & Peebles (1977) introduced the so-called previrialization conjecture as a way of reducing the size of the jump in $`\gamma (r)`$ (the conjecture involves non-radial motions within the collapsing clump; see the discussion in LSS, §71 and Peebles 1993, pp. 535 - 541; see also Villumsen & Davis 1986; Łokas et al. 1996 and Scoccimarro & Frieman 1996). Later observational work showed a shoulder in $`\xi `$ in several redshift and angular catalogs, which was also interpreted as evidence for the boundary between linear and nonlinear gravitational clustering (see the review by Guzzo 1997 and references therein).

Quarter a century later the precision of N-body simulations as well as the quality of the observational data have improved dramatically enough to justify a reexamination of the problem. The actual shape of the correlation function near $`\xi =1`$ can be investigated with high resolution N-body simulations like those run by the Virgo Consortium (Jenkins et al. 1998). As shown in Juszkiewicz et al. (1999, hereafter JSD), in all four of the Virgo models (SCDM, $`\mathrm{\Lambda }`$CDM, OCDM, $`\tau `$CDM) the slope of $`\xi (r)`$ exhibits a striking feature. Instead of a shoulder, or a simple discontinuity in $`\gamma (r)`$, however, $`\xi (r)`$ has an inflection point, $`d^2\xi (r)/dr^2=0`$ which occurs at a uniquely defined separation $`r=r_{}`$. At this separation, the logarithmic slope of $`\xi `$ reaches a local maximum, $`d\mathrm{ln}\xi /d\mathrm{ln}r=\gamma _{}`$. In all models JSD investigated, the inflection point indeed appears near the transition $`\xi =1`$, as expected by the earlier speculations, involving the “shoulder” in $`\xi `$. The separation $`r_{}`$ is almost identical with the scale of nonlinearity:

$$r_{}r_o,\xi (r_o)\mathrm{\hspace{0.33em}1}.$$
(1)
More precisely, a comparison of Figure 1 in JSD with Figure 8 in Jenkins et al. (1998) gives

$$|r_or_{}|<\mathrm{\hspace{0.33em}0.1}r_o$$
(2)
for all four considered models. Moreover, for all models, studied by JSD, the $`\gamma `$ vs. $`r`$ dependence can be described as an S-shaped curve, with a maximum at $`r=r_{}r_o`$, and a minimum at a smaller separation. The depth of the minimum in $`\gamma (r)`$ increases with increasing normalization parameter, $`\sigma _8`$ – the final linear rms mass density contrast, measured in spheres of a radius of 8 $`h^1`$Mpc (see Fig.8 in JSD). If the relation (1) is indeed a general property of gravitational clustering, it can be used as a test of biasing as follows. Suppose the biasing factor is significantly greater than unity: $`b1`$. Then $`\xi _g\xi `$ and the relation (1) will break down. For power-law galaxy correlation function, $`\xi _g(r)=(r_{og}/r)^\gamma =b^2\xi (r)`$, and instead of equation (1) we will have $`r_{}r_{og}b^{2/\gamma }`$. Since the observed slope is $`\gamma 1.8`$, for $`b=2`$, the shoulder in the correlation function should appear at a separation smaller than a half of the $`r_{og}`$ parameter! The technique we propose is unable to constrain more baroque biasing models with a large number of free parameters. However, the predictive power of such models is questionable and one may ask: are they falsifiable at all?

## 3. APM-like N-body simulations

In this section, we compare the JSD analytic and N-body results with a different set of P3M simulations. Instead of the family of CDM models, considered by JSD, we use APM-like initial conditions, which have Gaussian initial conditions with an initial power spectrum designed to evolve into a final spectrum, matching the APM measurements, under the additional assumption of no bias and $`\mathrm{\Omega }_m=1`$. We use simulations with identical APM-like spectrum, with $`\mathrm{\Lambda }=0`$ and two different values of the density parameter: $`\mathrm{\Omega }_m=1`$ and 0.3. The box size is $`600h^1`$ Mpc (or $`300h^1`$ Mpc) with $`200^3`$ (or $`100^3`$) dark matter particles with $`\sigma _8=0.85`$ (for more details see Baugh & Gaztañaga 1996).

The evolved, nonlinear correlation functions, measured from simulations are shown in Figure 1 (top left panel). The full squares correspond to the $`\mathrm{\Omega }_m=1`$ model, while the open squares represent $`\mathrm{\Omega }_m=0.3`$. For comparison, we show the linear correlation function (dashed line). Nonlinear effects are more pronounced in the low density model. Note however, that although the correlation functions differ significantly in amplitude at separations $`r<2h^1`$Mpc, their slopes $`\gamma (r)`$ are almost indistinguishable.

The particle resolution (the Nyquist wavelength $`N^{1/3}`$) of the simulations used here is significantly lower than the resolution of Virgo simulations, and the noise in the measured $`\xi (r)`$ is further amplified by differentiating over $`r`$. As a result, determining the position of the inflection point $`r_{}`$ directly from the $`\gamma (r)`$ curve alone is more difficult. A noise-resistant, alternative definition of $`r_{}`$, suggested by JSD is to identify $`r_{}`$ with the separation at which the linear $`\gamma (r)`$, derived from initial conditions, crosses the nonlinear $`\gamma (r)`$ curve, measured from the simulations. This approach is indeed effective for our APM-like simulation (see Fig.1), but it can not be applied to the true APM data since the we know only the nonlinear $`\gamma (r)`$. The observed $`\gamma (r)`$ curve does resemble the S-shaped $`\gamma (r)`$ from the VIRGO simulations; the main difference is that the peak as well as the trough are broad and fuzzy rather than narrow and sharp as in the simulations. To deal with this problem, we used the following prescription. For a discrete set of measurements $`r_i,\gamma (r_i)`$, $`i=1,2,\mathrm{}`$ starting with some separation $`r_1`$ rightward of the peak, and moving to smaller separations, we compare consecutive values of $`\gamma (r_i)`$ and $`\gamma (r_{i+1})`$. We then identify $`r_{}`$ with the largest $`r_i`$, for which $`\gamma (r_i)`$ drops below its maximum value for the next few points (this is to avoid picking up local maxima due to fluctuations, see Fig.1). Obviously, the above prescription would also pick $`r_{}`$ in high resolution simulations. When applied to the APM-like simulations, this method gives $`r_{}45h^1`$ Mpc. The same simulations also give $`r_o5h^1`$ Mpc, in excellent agreement with equation (2), which we will consider as a measure of a systematic error, introduced by the theoretical model we use. From these simulations we conclude that equality between $`r_{}`$ and $`r_o`$ can probably be considered as a generic outcome of gravitational dynamical evolution in a model where galaxies trace the mass and the initial slope, $`d\mathrm{ln}\xi /d\mathrm{ln}r`$, is a smooth decreasing function of the separation $`r`$ (as expected in hierarchical clustering models, see e.g. LSS).

## 4. Comparison with observations

The measurements of $`\xi _g(r)`$, and $`\gamma (r)d\mathrm{ln}\xi _g/d\mathrm{ln}r`$, obtained from the angular correlations of galaxy pairs in the APM catalog (Baugh 1996), are plotted in Figure 1. Errorbars correspond to the dispersion in $`\gamma (r)`$ from 4 APM strips of about 30$`\times `$60 degrees each, eg 200$`\times `$400 $`h^1\mathrm{Mpc}`$ at the mean depth of the APM. At scales of $`r5h^1\mathrm{Mpc}200h^1\mathrm{Mpc}`$ most of the covariance between consecutive bins in $`\xi _g`$ is due to large scale density fluctuations that shift the mean density between strips. This introduces covariance in the amplitude of $`\xi _g(r)`$ (the whole $`\xi _g`$ curve is shifted vertically from strip to strip, see eg Fig.2 in Baugh 1996), but does not affect much its shape $`\gamma (r)`$. Thus, we consider our errors in $`\gamma (r)`$ as independent. The top left panel shows the two-point function (points with error bars), and the linear theory curve, described in §3 (dashed line). The intersection of the two perpendicular dotted lines marks the point $`(\xi _g,r)=(1,r_{og})`$. The bottom panel of Figure 1 shows the APM $`\gamma (r)`$ as a function of the pair separation $`r`$. Note the remarkable similarity between the empirical data and the characteristic peak in the $`\gamma (r)`$ found in the simulations (compare the left and right bottom panels in Fig.1; see also Fig.1 in JSD). The intersection of the two mutually perpendicular, dotted lines in the bottom panel of Figure 1 marks the result of applying our prescription for estimating $`r_{}`$ to the APM data. The slope $`\gamma `$ drops down from its maximum value at the separation $`r5h^1\mathrm{Mpc}`$, and to first approximation this scale could be identified with $`r_{}`$. Taking into account the error bars in Figure 1 we obtain $`r_{}(5.5\pm 1.5)h^1\mathrm{Mpc}`$, $`r_{og}(4.5\pm 0.5)h^1\mathrm{Mpc}`$ and $`\gamma _{}1.4`$. From these measurements one can estimate $`b`$ in the linear bias model

$$b^2=(r_{og}/r_{})^\gamma _{}.$$
(3)
This expression for $`b^2`$ is also exactly valid for a nonlinear scale-dependent bias at $`b(r_o)`$ as far as $`r_{}r_0`$: $`b^2(r_o)\xi _g(r_o)/\xi (r_o)(r_{og}/r_o)^{\gamma (r_o)}=(r_{og}/r_{})^\gamma _{}`$. This is true even if the slopes of the galaxy and matter correlations are different at $`r=r_0`$. We find

$$b(r_o)\mathrm{\hspace{0.33em}1.15}\pm 0.23(\pm 0.11)$$
(4)
at one-sigma level in the errors. The error in parenthesis corresponds to the systematic uncertainty in Eq.2.

## 5. Discussion

Recently, Hamilton and Tegmark (2000) found no evidence of an inflection at the linear-nonlinear transition scale in $`\xi _g`$, estimated from the PSCz survey. The origin of this difference with our APM results is not clear, since a recent study of the three-point correlations in the PSCz catalog (Feldman et al. 2001) leaves little room for biasing, providing constraints on $`b`$ similar to those obtained here and to those obtained earlier from the measurements of three-point correlations in the APM catalog. If the APM inflection as well as its absence in the PSCz are both real phenomena, it then means that APM galaxies are less biased than PSCz (IRAS) galaxies. Apart from constraining the linear bias, Feldman et al. have also measured a small but statistically significant second-order biasing parameter, consistent with the observation that infrared-selected (IRAS) galaxies avoid high density cores of clusters. We plan a systematic study of this effect in near future.

We are impressed how well the shape of $`\gamma (r)`$ in the APM observations resembles gravity’s “shoulder”. This feature is a robust result from the APM catalogue and can be seen directly in the angular 2-point function and in the recovered shape of the power spectrum (Baugh & Efstathiou 1993). Numerical simulations (Gaztañaga & Baugh 1996) show that this is not an artifact of the de-projection. It is difficult to imagine how such an agreement could happen by a mere coincidence, which would have to be the case if $`\xi _g`$ is unrelated to $`\xi `$. Our results are by no means final, they are also less rigorous than one could wish because we are limited by the accuracy of the present observational data. New generation of catalogs promise an improvement on this front in the near future (for an excellent collection of reports on the state of the art in this field, see Colombi et al. 1998).

Acknowledgments. We thank Carlton Baugh for providing his APM-like simulations and his estimate of $`\xi _g(r)`$, based on the APM survey. RJ thanks Ruth Durrer for important discussions regarding the inflection point in $`\xi (r)`$. We also acknowledge support from a collaborative grant between the Polish Academy of Sciences and the Spanish CSIC, grants from the Polish Government (KBN grant No.2P03D01719), from the Swiss Tomalla Foundation, and from IEEC/CSIC and DGES(MEC) (Spain), project PB96-0925.


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# Ground-state properties of the Falicov-Kimball model with correlated hopping in two dimensions

## 1 Introduction

Since its introduction in 1969, the FKM  has become an important standard model for a description of correlated fermions on a lattice. The model was originally proposed to describe metal-insulator transitions and has since been investigated in connection with a variety of problems such as binary alloys , the formation of ionic crystals , and ordering in mixed-valence systems . It is the latter language we shall use here, considering a system of localized $`f`$ electrons and itinerant $`d`$ electrons coupled via the on-site Coulomb interaction $`U`$. The Hamiltonian of the spinless FKM is

$$H=\underset{ij}{}t_{ij}d_i^+d_j+U\underset{i}{}f_i^+f_id_i^+d_i+E_f\underset{i}{}f_i^+f_i,$$
(1)
were $`f_i^+`$, $`f_i`$ are the creation and annihilation operators for an electron in the localized state at lattice site $`i`$ with binding energy $`E_f`$ and $`d_i^+`$, $`d_i`$ are the creation and annihilation operators for an electron in the conduction band. The conduction band is generated by the hopping matrix elements $`t_{ij}`$, which describe intersite transitions between the sites $`i`$ and $`j`$. Usually it is assumed that $`t_{ij}=t`$ if $`i`$ and $`j`$ are nearest neighbors and $`t_{ij}=0`$ otherwise (the conventional FKM), however, in what follows we consider a much more realistic type of hopping, so for the moment we leave it to be arbitrary.

Recent theoretical works based on exact numerical and analytical calculations showed that the FKM, in spite of its relative simplicity, can yield the correct physics for describing of such fundamental phenomena as valence-change transitions, metal-insulator transitions, crystallization, charge ordering, etc. For example, it was found that the spinless FKM, in the pressure induced case, can describe both types of intermediate-valence transitions observed experimentally in rare-earth compounds: a discontinuous insulator-insulator transition for sufficiently strong interactions  and a discontinuous insulator-metal transition for weak interactions . In addition, at nonzero temperatures this model is able to provide the qualitative explanation for anomalous large values of the specific heat coefficient and for extremely large changes of electrical conductivity  found in some intermediate-valence compounds (e.g., in SmB6). Moreover, very recently the spin-one-half version of the FKM has been used to describe a discontinuous intermediate-valence transition (accompanied by a discontinuous insulator-metal transition) in SmS  as well as for a description of an anomalous magnetic response of the Yb-based valence-fluctuating compounds .

On the other hand it should be noted that the model Hamiltonian (1) neglects all nonlocal interaction terms, and thus it is questionable whether above mentioned results persist also in more realistic situations when nonlocal interactions will be turned on. An important nonlocal interaction term obviously absent in the conventional FKM is the term of correlated hopping, in which the $`d`$-electron hopping amplitudes $`t_{ij}`$ between neighboring lattice sites $`i`$ and $`j`$ depend explicitly on the occupancy $`(f_i^+f_i)`$ of the $`f`$-electron orbitals. To examine effects of this term on ground-state properties of the two-dimensional FKM we choose the following form for the nearest-neighbor matrix elements

$$\stackrel{~}{t}_{ij}=t_{ij}+t_{ij}^{}(f_i^+f_i+f_j^+f_j),$$
(2)
which represent a much more realistic type of electron hopping than the conventional hopping.

Thus the spinless FKM in which the effects of correlated hopping are included can be written as

$$H=\underset{<ij>}{}t_{ij}d_i^+d_j+\underset{<ij>}{}t_{ij}^{}(f_i^+f_i+f_j^+f_j)d_i^+d_j+U\underset{i}{}f_i^+f_id_i^+d_i+E_f\underset{i}{}f_i^+f_i.$$
(3)
The first term of (3) is the kinetic energy corresponding to quantum mechanical hopping of the itinerant $`d`$-electrons between the nearest-neighbor sites $`i`$ and $`j`$. The second term is just the correlated hopping term discussed above. The third term is the on-site Coulomb interaction between the $`d`$-band electrons with density $`n_d=\frac{1}{L}_id_i^+d_i`$ and the localized $`f`$-electrons with density $`n_f=\frac{1}{L}_if_i^+f_i`$, where $`L`$ is the number of lattice sites. The last term stands for the localized $`f`$ electrons whose sharp energy level is $`E_f`$.

Since in this spinless version of the FKM without hybridization the $`f`$-electron occupation number $`f_i^+f_i`$ of each site $`i`$ commutes with the Hamiltonian (3), the $`f`$-electron occupation number is a good quantum number, taking only two values: $`w_i=1`$ or 0, according to whether or not the site $`i`$ is occupied by the localized $`f`$ electron. Therefore the Hamiltonian (3) can be written as

$$H=\underset{<ij>}{}h_{ij}(w)d_i^+d_j+E_f\underset{i}{}w_i,$$
(4)
where $`h_{ij}(w)=\stackrel{~}{t}_{ij}(w)+Uw_i\delta _{ij}`$ and

$$\stackrel{~}{t}_{ij}(w)=t_{ij}+t_{ij}^{}(w_i+w_j).$$
(5)
Thus for a given $`f`$-electron configuration $`w=\{w_1,w_2\mathrm{}w_L\}`$ the Hamiltonian (4) is the second-quantized version of the single-particle Hamiltonian $`h(w)`$, so the investigation of the model (4) is reduced to the investigation of the spectrum of $`h`$ for different configurations of $`f`$ electrons. Since the $`d`$ electrons do not interact among themselves, the numerical calculations should precede directly in the following steps. (i) Having $`w=\{w_1,w_2\mathrm{}w_L\}`$, $`U`$, $`E_f`$ and the nearest-neighbor hopping amplitudes $`t`$ and $`t^{}`$ fixed, (in the following $`t=1`$ and all energies are measured in units of $`t`$) find all eigenvalues $`\lambda _k`$ of $`h(w)`$. (ii) For a given $`N_f=_iw_i`$ determine the ground-state energy $`E(w,U,E_f)=_{k=1}^{NN_f}\lambda _k+E_fN_f`$ of a particular $`f`$-electron configuration $`w`$ by filling in the lowest $`N_d=NN_f`$ one-electron levels (here we consider only the case $`N_f+N_d=L`$, which is the point of the special interest for valence and metal-insulator transitions caused by promotion of electrons from localized $`f`$ orbitals $`(f^nf^{n1})`$ to the conduction band states). (iii) Find the $`w^0`$ for which $`E(w,U,E_f)`$ has a minimum. Repeating this procedure for different values of $`U,t^{}`$ and $`E_f`$, one can study directly the ground-state phase diagram and valence transitions (a dependence of the $`f`$-electron occupation number on the $`f`$-level position $`E_f`$) in the FKM with correlated hopping.

A direct application of this method has been used successfully in our previous papers  for a description of ground-state properties of the one-dimensional FKM model without correlated hopping ($`t^{}=0`$). It was shown that finite-size effects are negligible for a wide range of the model parameters (e.g., strong interactions) and thus results obtained on relatively small clusters ($`L<30`$) can be satisfactory extrapolated to the thermodynamics limit ($`L\mathrm{}`$). Using this method we have described satisfactory the strong-coupling phase diagram as well as the picture of valence and metal-insulator transitions in the one-dimensional spinless FKM  with $`t^{}=0`$. It was found that for sufficiently large $`U`$ the spinless FKM undergoes only a few discrete intermediate-valence transitions. These intermediate-valence transitions are insulator-insulator transitions, since they are realized between the insulating ground states corresponding to the most homogeneous configurations, which are the ground states in this region . Thus, there are no insulator-metal transitions in the 1-d conventional FKM for strong interactions. In the next paper  we have shown that this picture of valence and metal-insulator transitions is dramatically changed if the term of correlated hopping is included. One of the most important results found for the one-dimensional FKM with correlated hopping was that the correlated hopping can induce the insulator-metal transition, even in the half-filled band case $`n_d+n_f=1`$. In this paper we try to show that the same result holds also for the two dimensional case. Similar calculations are performed also away from the half-filled band case with the goal to examine possibilities for metal-insulator transitions in the strong-coupling limit. Another inspiration for performing these calculations was the recent paper of Wojtkiewicz and Lemanski , where the authors studied two-dimensional FKM with correlated hopping using the combination of the perturbation expansion (up to the second order) and the method of restricted phase diagrams. They found that only a few phases form the ground-state phase diagram of the model in the strong coupling limit. For example, the ground state of the model for $`E_f=0`$ is the chessboard charge-density-wave (CDW) phase for all $`0<t^{}<1`$. Here we show that some other configurations, (e.g., the segregated configuration) can also be the ground states of the FKM at $`E_f=0`$, thereby the ground-state phase diagram as well as the picture of metal-insulator transitions are strongly changed.

## 2 The method

Since the number of configurations that should be examined to obtain the ground state energy of the FKM grows exponentially with the system size, a direct application of the exact-diagonalization method described above is restricted to clusters up to 30 sites. In our previous papers we showed that clusters of this size are sufficient to suppress finite-size effects in one-dimension , however, to obtain trustworthy results on the ground-state energy of the model in two dimensions one has to examine much larger clusters ($`L100`$). Unfortunately, the clusters with $`L>30`$ are beyond the reach of present day computers within exact diagonalizations, and thus the only way is to compute the ground-state properties of the model by an approximate but well controlled method. Here we use the simple method based on a modification of the exact-diagonalization procedure described above. The method consists of following steps: (i) Chose a trial configuration $`w=\{w_1,w_2\mathrm{}w_L\}`$. (ii) Having $`w`$, $`U`$ and $`E_f`$ fixed, find all eigenvalues $`\lambda _k`$ of $`h(w)=T+UW`$. (iii) For a given $`N_f=_iw_i`$ determine the ground-state energy $`E(w)=_{k=1}^{LN_f}\lambda _k+E_fN_f`$ of a particular $`f`$-electron configuration $`w`$ by filling in the lowest $`N_d=LN_f`$ one-electron levels. (iv) Generate a new configuration $`w^{}`$ by moving a randomly chosen electron to a new position which is chosen also at random. (v) Calculate the ground-state energy $`E(w^{})`$. If $`E(w^{})<E(w)`$ the new configuration is accepted, otherwise $`w^{}`$ is rejected. Then the steps (ii)-(v) are repeated until the convergence (for given parameters of the model) is reached. Of course, one can move instead of one electron (in step (iv)) two or more $`f`$ electrons, thereby the convergence of method can be improved. Indeed, tests that we have performed for a wide range of the model parameters showed that the latter implementation of method, in which $`N_0>1`$ electrons ($`N_0`$ should be chosen at random) are moved to new positions, overcomes better the local minima of the ground-state energy. This also improves the accuracy of method.

This method was first used in our recent paper  to study the ground-state properties of the one and two-dimensional FKM without correlated hopping. It was found that on small and intermediate clusters ($`L30`$) the method is able to reproduce exactly the ground states of the conventional FKM, even after relative small number of iterations (typically 10000 per site). For such clusters the method is only rarely stopped at the local minimum. Of course, with increasing $`L`$ the problem of local minima appears often. Fortunately, it can be considerably reduced by more efficient algorithm (one is discussed above) or by increasing the number of iterations. The latter case imposes, however, severe restrictions on the size of clusters than can be studied with this method ($`L100`$, for $`10^6`$ iterations per site). To verify the convergence of this method for the two-dimensional FKM with correlated hopping we have performed the same calculations on the cluster of $`4\times 4`$ sites, where ground states can be obtained also within the exact diagonalization calculations. Numerical results obtained for a wide range of the model parameters ($`t^{}=1,0.8,\mathrm{}1,U=0,0.1\mathrm{}10`$) shoved that the exact ground-states can be again reproduced after $`10000`$ iterations per site.

## 3 Results and discussion

The most interesting question that arises for the FKM with correlated hopping is whether the correlated hopping term can change the ground-state phase diagram and the picture of valence and metal-insulator transitions found for the conventional FKM ($`t=1`$ and $`t^{}=0`$). The nature of the ground state, its energetic and structural properties, and the correlation-induced metal-insulator transitions are subjects of special interest. For the conventional FKM these problems are well understood at least in the symmetric case ($`E_f=0,n_f=n_d=1/2`$). In this case the localized $`f`$-electrons fill up one of two sublattices of the hypercubic lattice (the charge-density-wave state) and the corresponding ground state is insulating for all $`U>0`$. Thus, for the finite interaction strength there is no correlation-induced metal-insulator transition in the symmetric case.

One can expect, on the base of simple arguments, that the ground-state phase diagram of the FKM with correlated hopping will be fully different from one discussed above for the conventional FKM. Indeed, the following selection of hopping matrix amplitudes $`t=1`$ and $`t^{}>0`$ may favor the segregated configuration since the itinerant $`d`$ electrons have the lower kinetic energy in this state. This mechanism could lead, for example, to the instability of the CDW state that is the ground state for $`t^{}=0`$, and thereby to a metal-insulator transition, even in the symmetric case. To examine possibilities for such a transition in two dimensions we have performed an exhaustive study of the model on $`6\times 6`$ and $`8\times 8`$ clusters (with periodic boundary conditions) for a wide range of parameters $`t^{}`$ and $`U`$. The results of numerical calculations are summarized in Fig. $`1`$ in the form of the $`t^{}`$-$`U`$ phase diagram. In addition to the CDW state $`w_1`$ that is the ground state at $`t^{}=0`$ for all nonzero $`U`$ we found two new phases that can be the ground states of the model, and namely, the configuration with alternating lines of occupied and unoccupied sites $`w_2`$ and the segregated configuration $`w_3`$ (see Fig. 2). Thus at nonzero $`t^{}`$ the CDW state $`w_1`$ becomes unstable against the transition to $`w_2`$ and $`w_3`$. The transition from $`w_1`$ to $`w_2`$, as well as from $`w_1`$ to $`w_3`$ is the insulator-metal transition since the configuration $`w_1`$ has the finite gap ($`U`$) at the Fermi energy  for all nonzero values of $`U`$, while both $`w_2`$ and $`w_3`$ are metallic in the corresponding regions of stability. Thus we arrive to the very important conclusion, and namely, that the correlated hopping term can induce the insulator-metal transition, even in the half-filled band case. Another important result, confirming the crucial role of the correlated hopping term can be seen from Fig. 1, where the comprehensive phase diagram of the two-dimensional FKM with correlated hopping is presented. It is seen that the correlated hopping can destroy the CDW state, even at large values of the Coulomb interaction ($`U7`$). This is an unexpected result since recent results of Wojtkiewicz and Lemanski  based on the combination of the perturbation expansion (up to the second order) and the method of restricted phase diagrams predicted that the ground state of the model at $`E_f=0`$ and $`U`$ large is the CDW state for all values of $`0<t^{}<1`$. This discrepancy is probably due to the fact that the authors examined (as possible ground states) only a restricted set of configurations (consisting of all periodic configurations having elementary cells up to 12 sites), and the segregated configuration (that should be the ground state in this region) does not belong to this set. Another possible explanation of this discrepancy is that the second-order perturbation expansion used by authors is insufficient to describe correctly the ground-state properties of the model in this region ($`U7`$).

The fact that the correlated hopping can induce metal-insulator transitions indicates that the picture of valence and metal-insulator transitions found in our previous papers within the conventional FKM  should be dramatically changed if finite values of $`t^{}`$ will be considered. The largest changes are expected in the strong coupling limit ($`U>4`$), where all ground states of the conventional FKM are insulating for both 1-d and 2-d case , while the numerical results obtained for nonzero $`t^{}`$ show on the existence of the metallic phase, at least for $`n_f=1/2`$. We suppose that this important result is not restricted to the half-filled band case only, but persists also for $`f`$-electron densities away from this point. To verify this conjecture we have performed an exhaustive study of the model for $`n_f=1/4`$ on $`6\times 6`$, $`8\times 8`$ and $`12\times 12`$ clusters. Our numerical calculations showed that the phase diagram of the model at $`n_f=1/4`$ is separated into two distinct regions. In the first region ($`U<2`$) the phase diagram has a complex structure with the ground state apparently changing point by point at every value of the correlated hopping amplitude $`t^{}`$ for fixed interaction strength. Unfortunately, the structure of the phase diagram in this region strongly depends on the size of cluster and thus we were not able to extrapolate satisfactory these results to the thermodynamic limit $`L\mathrm{}`$. Contrary to this case, the phase diagram exhibits a very simple structure (see inset in Fig. 1) in the opposite limit ($`U>2`$). In this region only two configurations are the ground states of the FKM with correlated hopping, and namely the segregated configuration and the configuration $`w_4`$ (see Fig. 2) that has been proven to be ground state of the conventional FKM for large $`U`$ (see Ref. ). Since the configuration $`w_s`$ is metallic and $`w_4`$ insulating we have the correlated hopping induced metal-insulator transitions also at $`n_f=1/4`$. The metallic phase is stable up to $`U7`$ and this again confirms our conjecture that the comprehensive picture of metal-insulator transitions in the FKM with correlated hopping will be fully different from one found for the conventional FKM, especially for $`U`$ large. To complete this picture one has to perform similar calculations for all $`f`$-electron densities what is a cumbersome computational task, even on $`8\times 8`$ cluster. The work on this subject is currently in progress.

In summary, the effects of correlated hopping on the ground-state properties of the FKM in two dimensions have been studied. It was shown that the ground-state phase diagram as well as the picture of metal-insulator transitions found for the conventional FKM are strongly changed when the correlated hopping term is added. The effect of correlated hopping is so strong that it can induce the insulator-metal transition, even in the strong-coupling limit, where the ground states of the conventional FKM are insulating for all $`f`$-electron densities.

This work was supported by the Slovak Grant Agency VEGA under grant No. 2/7021/20. Numerical results were obtained using computational resources of the Computing Centre of the Slovak Academy of Sciences.

Figure Captions

Fig. $`1.`$ $`t^{}`$-$`U`$ phase diagram of the two-dimensional FKM with correlated hopping at half-filling ($`E_f=0,n_f=n_d=0.5`$). Three different phases correspond to the CDW state $`w_1`$, the configuration with alternating lines of occupied and unoccupied sites ($`w_2`$), and the segregated configuration $`w_3`$. The inset shows $`t^{}U`$ phase diagram for $`n_f=1/4`$ and $`U>2`$. Two different phases correspond to the segregated configuration and the configuration $`w_4`$ that has been proven to be ground state of the conventional FKM for large $`U`$.

Fig. $`2.`$ The ground-state configurations of the two dimensional FKM with correlated hopping for $`n_f=1/2`$ ($`w_1,w_2`$ and $`w_3`$) and $`n_f=1/4`$ ($`w_4`$).


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# The Heating of the Intra Cluster Medium

## 1. Introduction

Observations in the X–ray band provided many evidences for non–gravitational heating of the diffuse, high density baryons in the potential wells of groups and clusters of galaxies (Intra Cluster Medium, or ICM). The first evidence is the shape of the L–T relation, which is steeper than the self–similar behaviour $`LT^2`$ predicted in the case of gravitational processes only. Recently, Ponman, Cannon & Navarro (1999, PCN; see also panel B in Figure 1) found directly an entropy excess with respect to the level expected from gravitational heating in the center of groups. The entropy is defined as $`S\mathrm{log}K`$, where $`K=kT/\mu m_p\rho _e^{2/3}`$, $`kT`$ is the temperature, $`\rho _e`$ is the mass density of the ionized plasma, and $`\mu `$ is the mean molecular weight (see also Balogh, Babul & Patton 1999). The excess entropy induces a larger pressure support that decreases the density in the central regions. This, in turn, rapidly decreases the X–ray luminosity which is proportional to the square of the density. The effect is stronger in small groups, where the energy responsible for the entropy is comparable to the gravitational one, while clusters, where gravity is dominant, are mostly unaffected. This produces a steepening of the $`L`$$`T`$ relation. Non–gravitational heating of the ICM is expected also on the basis of observations of an average metallicity $`Z0.3Z_{}`$. In fact, SNae are likely to be responsible of heating and polluting the ICM at the same time. For example, Finoguenov, Arnaud & David (2000) derived about 1 keV per particle from SNae from the abundance of Silicon. It should be understood how much of this energy goes into the ICM and if it is enough to build the observed entropy plateau.

## 2. The entropy distribution of the ICM

A first step to understand the role of entropy is to investigate its effect on the X–ray properties of groups and clusters of galaxies. The simplest choice is that of the external heating models (or preheating, see Tozzi & Norman 2001, hereafter TN). If the excess entropy is present in the baryons before collapse, it will be preserved in the cores of dark matter halos after virialization. In virtue of the extra pressure support, in fact, the gas is accreted adiabatically without shock heating. The entropy has also the effect of suppressing the radiative cooling in the central regions (due to the low density). The evolution of the adiabat $`K`$ for the accreted shells is shown in Figure 1 (left). The pre–collapse entropy $`K_{}`$ is preserved in the core of groups, in agreement with observations (Figure 1, right).

This model allows to trace the evolution of X–ray luminosity and temperature of groups and clusters after assuming a Press & Schechter–like law for the accretion rate of baryons (see TN). In Figure 2 we show that the evolution corresponds to tracks moving along the local $`L`$$`T`$ relation. Thus, a constant $`L`$$`T`$ is predicted up to $`z1`$, in agreement with observations (Mushotzky & Scharf 1997, Borgani et al. 2001). The entropy level that satisfies the observations is between $`K_{}=0.20.3\times 10^{34}`$ erg cm2 g-5/3 (see Figure 1 and 2).

In Figure 3 we show surface brightness and temperature profile for a rich cluster and a group in the external entropy scenario (from Tozzi, Scharf & Norman 2001, hereafter TSN). The treatment in TSN allows to trace the density profile at radii larger than the virial one, in order to check whether it is possible to detect the infalling gas. The first case is the most favourable from the point of view of the observations, since the very high external temperature make the infalling gas detectable in emission around rich clusters. This case is expected if the external gas reached a very high entropy at redshift zero or if it reached large overdensities due to infalling substructures (see TSN). Inside the shock radius but outside the adiabatic core, the entropy profile is well approximated by $`KR^{1.1}`$ (see Figure 4, solid lines), a behaviour which is also found in N–body simulations (see S. Borgani, these Proceedings).

The second case is for a group with a constant external entropy $`K_{}=0.3\times 10^{34}`$ erg cm2 g-5/3. At this mass scale, the external entropy inhibits shock heating and the accretion is entirely adiabatic. The entropy profile is flat and there is no discontinuity clearly separating the accreted gas from the infalling, external gas. In this case a substantial temperature gradient is expected in the outer regions. So far, the temperature profile for groups has been observed only in the very central regions, where no significant gradients are predicted.

## 3. The energy crisis

The external heating scenario is appealing, but it has a problem: the excess entropy cannot be spread uniformly into the cosmic baryons at high redshifts since this would make the Lyα forest to disappear. Recently, it has been estimated that the level of preheating in the Lyα clouds is of the order of few $`10^4K`$ (Cen & Brian 2001), corresponding to an entropy level more than one order of magnitude lower than that observed in groups. A possible solution is that only the baryons that end up in the cores of groups and clusters are heated by a biased distribution of sources. Such a warm, low density gas would be unobservable at high $`z`$, and can be detected as OVI absorption systems at low (Tripp, Savage & Jenkins 2001) or at intermediate $`z`$ (Reimers et al. 2001).

Another solution is that the ICM is heated after the collapse. Of course, for a given entropy level, the much higher density implies a much higher energy input. An energy budget of 1–2 keV per particle seems to be required to reproduce the entropy floor (see also Wu, Fabian & Nulsen 2000, Valageas & Silk 1999) and entropy profiles very similar to the ones predicted in the external heating scenario (see Figure 4, dashed lines). We recall that the preheating scenario requires few tenths of keV (with a strict lower limit of 0.1 keV, TN) since the gas is heated at about the background density. Therefore, the internal scenario requires an energy input 3–10 times higher than that in the external scenario.

Despite the SNae can provide a large amount of energy, their efficiency in heating the gas is unknown. In particular, if the heated gas has high density, the thermal energy received from SNae is easily radiated away, with a small net increase in the gas entropy. Simulations with a self–consistent SNae heating model plugged in, tell us that they can hardly increase the entropy to the observed level in groups and clusters (see talks by S. Borgani). However we still do not have a complete scenario to follow the heating and enrichment by SNae and the consequent entropy history of the surrounding baryons.

A recent progress in this direction has been made by Pipino et al. (these Proceedings). They computed metals and energy dumped in the ICM starting from the observed luminosity function of cluster galaxies. The efficiency of TypeII and TypeIa SNae is computed assuming a spherical gas distribution around galaxies. The energy per particle dumped in the ICM as a function of redshift is plotted in Figure 5 (black stripe). We also plotted the energy required to obtain the entropy $`K_{}=0.20.3\times 10^{34}`$ erg cm2 g-5/3 at a given redshift in virialized structures (upper stripe) and in the background baryons (lower stripe). It turns out that SNae can contribute a substantial amount of the required energy. To understand in detail their role in the entropy history of the ICM, we must run detailed hydrodynamical simulations (see talks by R. Bower and A. Ferrara) to follow the heating along with the accretion of the diffuse baryons and the cooling of the low entropy gas. If SNae will be shown to be unadequate for this job, it will be necessary to look for other sources, like AGNs, which in principle can provide the largest amount of energies (but see Yamada & Fujita 2001). Both X–ray observations and theoretical modelling will be crucial in the next few years.

## References

Allen, S.W., & Fabian, A.C. 1998, MNRAS, 297, 63L

Arnaud, M., & Evrard, A.E. 1999, MNRAS, 305, 631

Balogh, M.L., Babul, A., & Patton, D.R. 1999, MNRAS, 307, 463

Cen, & Bryan 2001, ApJ, 546, 81L

Finoguenov, A., Arnaud, M. & David, L.P. 2001, ApJ in press, astro-ph/0009007

Mushotzky, R. F., & Scharf, C. A. 1997, ApJ, 482, 13

Ponman, T. J., et al. 1996, MNRAS, 283, 690

Ponman, T. J., Cannon, D. B., & Navarro, F.J. 1999, Nature, 397, 135 (PCN)

Reimers, D., et al. 2001, A&A submitted, astro-ph/0106097

Tozzi, P., & Norman, C. 2001, ApJ, 546, 63 (TN)

Tozzi, P., Scharf, C., & Norman, C. 2000, ApJ, 542, 106 (TSN)

Tripp, T.M., Savage, B.D., & Jenkins, E.B. 2001, ApJL in press, astro-ph/0003277

Valageas, P., & Silk, J. 1999, A& A, 350, 725

Yamada, M., & Fujita, Y. 2001, astro-ph/0105102

Wu, K. K. S., Fabian, A. C., & Nulsen, P. E. J. 1999, MNRAS, 318, 889


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# COMPTEL Observations of the Blazars 3C 454.3 and CTA 102

## Introduction

Gamma-ray emission from the two blazars 3C 454.3 and CTA 102, located $``$ 7 apart on the sky, was discovered by EGRET during the early Compton Gamma-Ray Observatory (CGRO) mission Hartman93 ; Nolan93 . COMPTEL measurements at MeV energies of the same time periods, reported earlier by Blom et al. Blom95 , show indications that both sources are weakly detected in the COMPTEL uppermost (10-30 MeV) band. If combined with EGRET, the trend for a spectral flattening at MeV energies becomes visible. At even lower energies (hard X-rays) OSSE detected variability of both sources in 1994 McNaron-Brown95 .

In this paper, we present the results of the COMPTEL observations on both blazars during the whole CGRO mission. The data have been consistently analyzed for both blazars and compared to the results obtained early in the mission, published by Blom et al. Blom95 . A more detailed presentation of the analysis results will be given by Zhang et al. Zhang01 .

## Data and Analysis Method

The imaging Compton Telescope COMPTEL - one of four experiments aboard CGRO - was sensitive to $`\gamma `$-rays in the energy range 0.75-30 MeV Schonfelder93 . During its whole mission (1991 - 2000), the sources were in 22 CGRO viewing period (VPs) within 40 of the COMPTEL pointing direction. These VPs were selected in our analyses.

The analyses were carried out by using the standard COMPTEL maximum-likelihood analysis procedure including a filtering technique for background generation. Point spread functions of the instrument which assume an E<sup>-2</sup> power law shape for the input spectrum were applied in our analyses.

## Results

### Phase 1

For CGRO Phase 1 (April ’91 to November ’92) our results are similar to those reported by Blom et al. Blom95 . There is evidence for emission from the general direction of 3C 454.3 and CTA 102 in the 10-30 MeV band with a detection significance of $``$ 3.9 $`\sigma `$, which is consistent with contributions from both sources (Figure 1). At lower energies, only marginal detections and upper limits are obtained. The combined COMPTEL/EGRET spectra indicate spectral turnovers at MeV energies for both sources (Figure 1).

### Phases 1-8

No significant ($`>`$3$`\sigma `$) detection is found for either 3C 454.3 or CTA 102 in any individual COMPTEL observation during the whole CGRO mission in the four standard energy ranges. However, combining all the COMPTEL data provides evidence for 3C 454.3 at energies above 1 MeV and for CTA 102 at energies above 10 MeV. The 10-30 MeV skymap (Figure 2) shows that a 4$`\sigma `$-excess is located just between 3C 454.3 and CTA 102, again consistent with emission from both. No signal can be derived from CTA 102 in the 3-10 MeV band, while an obvious excess is detected near 3C 454.3 at a significance level of $``$ 5.6 $`\sigma `$ (see Figure 2). 3C 454.3 is located at the 4.5$`\sigma `$-detection contour and is within the 3 $`\sigma `$ error location contour. Since 3C 454.3 is the only known $`\gamma `$-ray source in the COMPTEL error box, we attribute this significant excess to emission from 3C 454.3.

A search for flux variability has been carried out in all individual observations on 3C 454.3 and CTA 102 in the four standard COMPTEL energy bands. All light curves are consistent with a constant flux for both sources over a period of about 8 years. While only marginal hints or upper limits are found along the CGRO mission for CTA 102, 3C 454.3 seem to be always emitting at somehow a low level in the 3-10 MeV band (Figure 3). This is consistent with the significant detection of 3C 454.3 in the sum of the 3-10 MeV data. The 10-30 MeV light curve of CTA 102 (Figure 3) shows mostly upper limits, indicating the source was weak along the CGRO mission.

Figure 4 shows the COMPTEL spectra averaged over a time period between April 1991 and November 1999 for both sources. The spectrum of 3C 454.3 (Figure 4) suggests a power maximum (at least with respect to MeV energies) in the 3-10 MeV band. No conclusion can be derived from the spectrum of CTA 102 because only in the 10-30 MeV band a weak detection is obtained (Figure 4).

## Discussion and Summary

Our analyses of the data of the early COMPTEL observations of the $`\gamma `$-loud flat-spectrum radio quasars 3C 454.3 and CTA 102 provide similar results with respect to the weak source detections and spectra as reported by Blom et al.Blom95 . The consistent analysis of all available COMPTEL data, covering 8 years, reveals some new features for these two blazars. The most important one is the significant detection of 3C 454.3 in the 3-10 MeV band. Furthermore, 3C 454.3 seems to be a emitter always detectable in the 3-10 MeV band, where it appears to reach its power maximum in the time-averaged spectrum. It resembles 3C 273 which is a rather stable MeV emitter with a power maximum in the 3-10 MeV band Collmar01 , if the upper limits in the 3-10 MeV light curve are detections of 3C 454.3 near the threshold of COMPTEL. Therefore, 3C 454.3 might internally be similar to 3C 273 however at a lower flux level since we just see the ’tip of the iceberg’ with COMPTEL. Compared to 3C 454.3, the MeV emission from CTA 102 is weak and the detection significance marginal. Indications for MeV emission from the source is found only in some early Phases. Its time-averaged MeV spectrum does not allow to draw any conclusions.

The COMPTEL results have to be compared to those in additional energy bands, in particular to the neighboring $`\gamma `$-ray bands covered by EGRET and OSSE. This work is in progress and will be given by Zhang et al. Zhang01 .

ACKNOWLEDGMENTS: The COMPTEL project is supported by the German government through DARA grant 50 QV 9096 8, by NASA under contract NAS5-26645, and by the Netherlands Organization for Scientific Research (NWO).


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# 1 Péclet number vs. supersaturation Δ for symmetric solutions in a channel at 𝑑₀=0.00563 and ϵ=0.75

Comment on “Solidification of a Supercooled Liquid in a Narrow Channel”

In a recent paper ghomi , Sabouri-Ghomi, et al. report on simulations of solidification in a channel geometry using a phase-field method. They conducted two series of simulations, one with very small surface tension (relative to the channel width), and the other at larger surface tension. This system has been studied extensively both analytically and numerically kkl ; bgt ; bmkst ; ihle ; kkb-j ; bb-a  The authors do not relate to the more recent of these studies bmkst ; ihle ; kkb-j ; bb-a  which in fact explain many of the results the authors claim as surprising and can correct some misinterpretations presented.

Let us address the large surface tension case first. The authors find a transition from a tip widening instability for low undercooling, $`\mathrm{\Delta }0.5`$, to a stable finger for $`\mathrm{\Delta }0.5`$. The tip widening instability, as noted by bmkst  is a result of the lack of steady-state solutions for sufficiently low $`\mathrm{\Delta }`$. This threshold in $`\mathrm{\Delta }`$ is a function of surface tension $`d_0`$ and anisotropy $`ϵ`$. Thus, for example, at $`d_0=0.01`$, (in units where the channel width $`L=2`$) there are no steady-state solutions below $`\mathrm{\Delta }0.62`$ for zero anisotropy and below $`\mathrm{\Delta }0.60`$ at $`ϵ=0.1`$ kkb-j . (Note that we define $`ϵ`$ as the anisotropy of the surface tension and not of the surface energy, as in Ref. ghomi , which is a factor of 15 smaller for 4-fold anisotropy.) This threshold decreases with $`d_0`$, going to 0 as $`d_00`$ and also with anisotropy. Above this threshold, there exist a bilaterally symmetric finger, which is the channel analogue of the free dendrite. We have extended the calculation kkb-j  of the threshold to the parameters of the large surface tension case of Ref. ghomi , namely (in our units) $`d_0=0.00563`$ and $`ϵ=0.75`$. The results are presented in Fig. 1, where we show the Péclet number, (dimensionless velocity), $`p`$, as a function of $`\mathrm{\Delta }`$. We see that the transition from the unstable Saffman-Taylor branch to the dendritic branch occurs at $`\mathrm{\Delta }=0.49`$, in good agreement with the onset of stable dendritic growth reported in Ref. ghomi . The stable pattern seen above the threshold is thus nothing but the well-known channel analogue of the dendrite bmkst ; kkb-j , and not a new type of solution. For example, we show in Fig. 2 the dendrite for $`\mathrm{\Delta }=0.55`$, which compares well with the pattern observed by the authors at this undercooling (see their Fig. 4). Also, this discussion should make clear that, contrary to the authors’ speculations, there is nothing special happening at $`\mathrm{\Delta }=0.5`$, which is of course the distinguished value in the Saffman-Taylor problem. We should also point out that at large $`\mathrm{\Delta }`$, there also exist nonsymmetric fingers bmkst ; ihle ; kkb-j ; bb-a , which have been termed parity-breaking dendrites, or doublons. The authors appear to have imposed reflection symmetry about the midline of their channel, which of course precludes seeing such solutions.

For small $`d_0`$, the authors only find fingers which slow down in time, and widen correspondingly. The suprise here is that the authors did not see stable translating dendrites. However, these simulations were performed at very small $`\mathrm{\Delta }`$, so it is possible that again the authors are below the threshold for dendrites. We in fact suspect that the effective $`d_0`$ for this series of runs is in fact much larger than the nominal value $`d_0=1.6\times 10^5`$ quoted, since it is extremely difficult to adequately resolve the interface over such small scales, even with adaptive gridding.

Efim A. Brener

Institut für Festkörperforschung, Forschungszentrum Jülich

D-52425 Jülich, Germany

David A. Kessler

Dept. of Physics, Bar-Ilan Univ.

Ramat-Gan, IL52900 Israel


text:
# Giant phonon anomalies in the bond-stretching branches in Ba0.6K0.4BiO3

(, DRAFT)

## Abstract

The dispersion of the longitudinal bond-stretching (BS) branches in superconducting Ba0.6K0.4BiO3 (BKBO) studied by inelastic neutron scattering reveals giant phonon anomalies. In the  and  directions these branches even split close to the middle of the zone, in contradiction to any harmonic lattice dynamical model with cubic symmetry. The additional low energy branch in the  direction ends at the R-point with a frequency near 10.5THz representing a doping induced renormalization of a breathing type vibration by about 40%, the strongest observed so far in any superconductor.

BKBO merits special interest since it exhibits by far the highest Tc among the non-cuprate perovskite superconductors cava ; matheis . The pure compound exhibits charge order between Bi3+ and Bi5+ cox  associated with a breathing distortion of the lattice, i.e. alternating BiO6-octahedra with short (Bi5+) and long (Bi3+) Bi-O-bond distances. The Bi-O bond distances reflect directly the charge in the octahedron. In consequence the BS vibrations are strongly coupled to any form of charge inhomogeneity. The mode at R=(0.5 0.5 0.5), exactly reflects the breathing distortion and is called the breathing mode. The zone-boundary modes at X=(0.5 0 0) and M=(0.5 0.5 0), called linear and planar breathing modes, are depicted in the insets in figures 1 and 2.

Our previous phonon studies on superconducting BKBO with x$``$0.37 revealed doping induced renormalization of the BS modes in all directions : a strong bending down of the branch in the -direction, but flatter dispersion along  and  bkbo-epl ; bkbo-jos  which did not agree with the predicted charge density wave instabilities just for the latter directions hahn . Phonon anomalies in the BS branches have also been found in other perovskites pini-reich ; reich-bra ; lanio ; it seems to be a general property of these metallic oxides that a close charge order instability tranquada ; review  is reflected in a strong renormalization of BS modes.

Due to the recent progress in the crystal growth of BKBO barilo  (almost a factor of ten gain in sample volume bkbo-str ) more detailed studies of the phonon dispersion can now be performed. These studies reveal anomalies even more complex than previously observed; in particular the new results show that phonon anomalies are much more pronounced in BKBO than in superconducting cuprates.

Two of the large crystals described in reference bkbo-str  with almost identical K-contents of x=0.40 and 0.41 were used in this work. Inelastic neutron scattering was performed on the triple-axis spectrometer 1Ta using a Cu-(111) monochromator and a PG-(002) analyzer. The final energy was fixed either to 3.55THz or 7.37THz; the latter configuration was used in most cases in order to avoid higher order contamination. Samples were cooled to $``$11K to minimize background; only a few comparative scans were performed at higher temperature.

Along the -direction the BS branch connects to the linear breathing mode at the zone boundary, X. In figure 1 we show scans on these modes for q=(0 0 0) to X, Q=(5 0 0) to (4.5 0 0) (Q denotes the scattering vector with Q=q+$`\tau `$ where q is within the first Brillouin zone and $`\tau `$ a reciprocal lattice vector). In agreement with our previous report, the branch shoots down in frequency near q=(0.25 0 0), see Fig. 1. In addition to the frequency softening along  the modes are strongly broadened close to X. The improved statistics also permits a quantitative analysis of the intensity : the upper part of figure 1 clearly demonstrates, that the integrated intensity continuously decreases when approaching X in the range (0.3 0 0) to (0.5 0 0), i.e. in the range where frequency is almost constant. The fact that this behavior is seen in two configurations (and also for other Q-values not shown) excludes an experimental artifact. The loss of intensity towards X may suggest that some spectral weight is split off and shifted to even lower energy.

Figure 2 and 3 present the scans recorded on the BS modes in the  and  directions. Along  the scans were obtained by comparing and adding the results at many different Q-values. Along , all scans were performed at Q=(4-x 1+x 1+x) which allows direct comparison of intensity. Additional measurements were also done along  in many different Brillouin zones in order to establish the dispersion unambiguously. In both directions we find an unexpected splitting : upon increase of x in q=(xx0) and in q=(xxx) the unique peak at $`\mathrm{\Gamma }`$ develops first a shoulder for x=0.1–0.2 and then shows intensity clearly separated in energy up to the zone boundary. The lower features were not detected in the first study due to a lower signal to background ratio and to much lower counting statistics. Furthermore, the previous measurements performed with Ef=3.55THz could not be extended to low energies due to an intrinsic contamination at 10.5 THz. At the low energy side of the scans in figures 2 and 3 one detects the longitudinal bond-bending (BB) modes which dominate the spectral distribution, in agreement with the lattice dynamical model calculations. The interpretation that the split off intensities are of BS character is further corroborated by intensity checks. When comparing the total intensity of the split peaks with that of the BS mode at $`\mathrm{\Gamma }`$ and with those of the BB modes at M and R, respectively, we find good agreement with calculated structure factors by a lattice dynamical model, whereas the upper better-defined peaks account only for about half of the expected intensity.

Figure 4 shows the dispersion of the BS branches in  and  directions deduced from a two peak analysis of the experimental spectra. The upper branches agree well with our former results bkbo-epl ; bkbo-jos . In the -direction the additional branch is close to the low frequency plateau of the  branch. In the  direction the lower branch exhibits continuous softening through the zone, ending near 10.5THz at R. However, it cannot be excluded that even the additional branch is split, with an upper branch with reduced slope and a dispersion-less feature near 10.5 THz. The interpretation of the additional spectral weight is severely hampered by the strong intensities from the LO branches with BB character. Whereas in the  direction this branch stays below 9 THz the situation is much less favorable for the  and  directions. Here the corresponding branches rise from below to beyond 10 THz near the zone boundaries. For this reason we cannot exclude that near X and M some of the intensity in the 10 THz region has to be attributed to BS vibrations. It appears interesting to note that in the closely related compound BaBi0.25Pb0.75O3 a dispersion-less additional intensity has been found just at this energy bpbo .

Two groups have examined the phonon density of states upon doping loong ; prassides ; there is a strong doping induced shift of spectral weight from the region above 15 THz towards the region 10–13THz. This behavior agrees qualitatively with the bending down of the BS branch along  and the additional low frequency intensities displayed in figure 4. The simulation of the phonon density of states with the lattice dynamical model indicates that the observed spectral shift cannot be explained by the bending down of the -branch alone, which provides additional support for the identification of the split intensities to be of BS character.

The temperature dependence of the BS intensities has been studied at (0.4 0 0), X and R on the crystal with the superconducting transition at Tc=29.5 K. We observe no difference in position or peak width between 10, 36 and 120 K, whereas the phonons become significantly broadened upon heating to room temperature. The absence of an anomaly at Tc does not contradict the expected strong electron phonon coupling, since the phonon frequencies are much higher than the superconducting gap.

Obviously, the two branches in figure 4 cannot be explained by any model based on harmonic lattice dynamics and ideal cubic perovskite symmetry. The split dispersion might arise from a folding back of the zone boundary frequencies to the $`\mathrm{\Gamma }`$-point. In principle the rotation distortion present in these crystals bkbo-str  might cause such behavior; however, lattice dynamical calculations within the symmetry of this distortion show that there is only minor influence of the rotation on the BS modes, and, in particular, there are no gaps at the zone-boundary of the superstructure. Since Ba/K-mixing may in principle cause splittings in the phonon dispersion, we have analyzed these effects by superlattice calculations with the Ba and K randomly distributed; details of these calculations are described in Ref. bkbo-str . The simulated spectra yield an influence for the BB branches, but there is no sizeable effect on the BS branches; this finding reflects the orientation of the Ba/K-O interaction perpendicular to the Bi-O-bonds.

The renormalization of the BS frequencies can be attributed to electron lattice interaction. LDA band structure calculations indeed predicted some frequency softening induced by doping band-str ; band-str3 ; however, the agreement is at most qualitative and the splitting of the BS branches is not explained at all. The observed much stronger effects indicate that ab initio LDA calculation band-str3  severely underestimates the electron phonon coupling for the BS modes. The strength of the renormalization and the splitting in the BS branches must be directly related to the bond distances and, hence, to some inhomogeneity or fluctuation of charge. For example, the three-dimensional breathing mode at R is associated with oscillating octahedral volumes. If the charge in the octahedra is oscillating in phase – i.e. positive charge is always going to the smaller octahedron –, the phonon frequency becomes reduced similar to the reduction of a longitudinal polar frequency by screening. One may consider specific charge fluctuations to screen the linear and planar breathing modes too. However, such screening of BS displacements requires at least a partial localization of the charges on a time scale determined by the inverse phonon frequency. Dynamic charge-phonon coupling may explain a continuous dispersion along , but, the split dispersion suggests some charge inhomogeneity on a time scale larger than the inverse phonon frequency. Evidence for some local variation of the Bi-O-bond distance, and hence charge inhomogeneity, has been found in EXAFS-experiments exafs  and in the anisotropic Debye-Waller factors bkbo-str . One should emphasize the strong frequency broadening of all renormalized modes. The FWHM of the mode at X indicates a phonon life-time of the order of the vibration period; the even broader signals in the split-of branches along  and  demonstrate that the character of these excitations is quite different to that of a harmonic phonon mode. One may speculate, that also the spatial extension of these excitations is reduced.

The observations in BKBO may be compared with other metallic perovskites. The shooting down of the BS branch in  is observed in manganates reich-bra , in both cuprate systems studied, La1.85Sr0.15CuO4 and YBa2Cu3O7-δ pini-reich , and in nickelates lanio . In manganates, cuprates and the bismuthates the step-like form of the dispersion is extremely anomalous, and the similarity between these systems is striking. The step near q=(0.25 0 0) suggests an underlying cell-doubling. McQueeny et al. mcqueeny  have tried to explain the dispersion in La1.85Sr0.15CuO4 by such a superstructure; however, recent studies did not reveal the expected discontinuity in the dispersion pini-lsc . We think that the step-like shooting down in all these perovskites arises from a dynamic charge lattice coupling. The  BS modes appear to be exceptional due to their particular displacement pattern : the metal-ions with close oxygens are connected via metal-oxygen-metal bonds, see figure 1. This displacement pattern further yields a pronounced coupling to the charge on the oxygen. Furthermore, this configuration requires only little reduction of the kinetic energy of the charges involved in the screening, since the metal-oxygen-metal paths will favor metallic behavior even in a frozen-in phase. For the displacement patterns of the BS branches along the other directions, the cations with short bonds are not connected by metal-oxygen paths; therefore, the screening of the displacements by some charge displacement requires sizeable reduction of kinetic energy.

The outstanding renormalization along  and  found in the bismuthate does not have an analogy in the superconducting cuprates pini-reich . One may note that the spectral weight of the frequency shifts is essentially enhanced by the additional renormalization along  and , since these directions show high multiplicities of 12 and 8 respectively. Therefore, the spectral weight of the BS mode renormalization in BKBO, which may be taken as a measure of the electron phonon coupling, is essentially larger than that found in the cuprates, rendering a superconducting mechanism based on coupling to BS modes weber  much more likely for BKBO. The distinct behavior along  and  between manganates and bismuthates on one side and the cuprates on the other side, is further reflected in different charge-ordering schemes appearing upon substitution review ; hahn ; cox ; cuprates exhibit only one-dimensional stripe-type order tranquada . Finally, we note that a split dispersion is observed for the first time in BKBO, but should represent a characteristic feature for perovskites with inhomogeneous charge distribution.

In conclusion, we have reported on the dispersion of the BS vibrations in BKBO which are strongly renormalized in comparison to BaBiO3. We confirm the sharp shooting down of the phonon frequency in the -direction observed previously, which closely resembles the observation in manganates and superconducting cuprates. In addition, in BKBO, the branches along  and  split, with the lower frequency reaching 10.5THz at R. Compared to undoped insulating BaBiO3, where the breathing mode frequency amounts to 17 THz, this represents a doping-induced frequency renormalization of about 40%. The renormalised modes exhibit outstanding frequency broadening. All these observations suggest that phonons are strongly coupled to some charge fluctuations in BKBO. Comparing BKBO to La2-xSrxCuO4 and YBa2Cu3O7, which exhibit similar or higher superconducting transition temperatures, the spectral shift due to the BS phonon anomalies in BKBO is substantially larger.

Part of this work was supported through INTAS by project 1371.