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# Systematic first-principles study of impurity hybridization in NiAl

## I Introduction

The development of better nickel-based superalloys has paced the construction of larger, more powerful, and more fuel efficient aircraft and industrial gas turbines. Aluminum is the most important alloying element in nickel, for both strength and oxidation resistance. Pure NiAl, which crystallizes in the B2 structure, has low density, high melting temperature of 1638C (melting temperature for the fcc nickel is 1455C), and good electrical and thermal conductivity. Its practical application, however, is limited by poor toughness and damage tolerance at room temperature and brittle grain-boundary fracture at ambient and elevated temperature. The strength and other properties of NiAl can be modified by adding various impurity atoms. Typical modern nickel-base superalloys contain eight or more different elements, each with specific functions with respect to strength, alloy stability, and environmental resistance. Certain elements have been found to be deleterious to the properties of NiAl, among them are nitrogen, oxygen, silicon, phosphorus, and sulfur. The presence of these elements must be controlled during the melting processes. On the other hand, some other elements are desirable because they improve the cohesive properties of NiAl. Chromium impurities are important for improving its hot corrosion resistance, while boron, carbon, and zirconium provide improved resistance of grain boundaries to fracture at elevated temperatures.  Stoloff has given an extensive list of atomic additives and their effects on the properties of nickel-base superalloys.

Boron is the main grain-boundary strengthener in NiAl. The beneficial effect of boron additives was first observed by Aoki and Izumi in 1979. Boron has a strong tendency to segregate to grain boundaries and it can improve the tensile ductility of a polycrystal by an order of magnitude.  This increase in tensile ductility is accompanied by a change in the fracture mode from brittle intergranular to ductile transgranular  which clearly shows the effectiveness of boron in improving the intergranular cohesion in a polycrystal. The strengthening effect of boron additives has also been observed when they are present as impurity atoms in bulk. The improvement in strength obtains even with a small concentration of boron dopants: 30 weight ppm of boron can give rise to a 30% increase in yield strength.  In addition to boron, carbon, which is the element next to boron in the periodic table, is also a potent strengthener in NiAl.

In contrast to boron and carbon, oxygen and nitrogen are known to be harmful to the cohesion in NiAl. Indeed oxidation is among the most common degradation mechanisms in many metals and alloys. In NiAl, oxygen will selectively attack the least noble constituent, which is aluminum, and form the stable oxide product $`\mathrm{Al}_2\mathrm{O}_3`$. The rate of formation of NiO is negligible compared to that of $`\mathrm{Al}_2\mathrm{O}_3`$. This strongly-preferential bonding has also been shown to occur in some recent first-principles calculations and it may be among the key microscopic ingredients for the formation of various mesoscopic structures (e.g., pores, cracks, and blisters) created during an oxygen attack on an intermetallic alloy.  In the extreme, oxygen can cause the pesting degradation phenomenon which happens when some polycrystalline samples are heated in air within a certain range of intermediate to high temperatures.  This process, which is essentially a spontaneous disintegration of the polycrystalline alloy to powder, can take place in a matter of several hours.

There have been several first-principles calculations in the literature on the effects of impurities on the cohesion in nickel aluminides and related alloys. Sun et al. have studied the effects of boron and hydrogen on Ni3Al using a full-potential linear muffin-tin orbital (FPLMTO) method.  They emphasized the increase of the interstitial bonding charge as the origin of the beneficial effect of boron. Wu et al. calculated the effects of boron and phosphorus on the grain-boundary cohesion of iron using a full-potential linear augmented plane-wave (FPLAPW) method.  They showed that a combination method of the thermodynamic theory of Rice and Wang and first-principles total-energy calculations can be used to determine the grain-boundary embrittlement potency of a given impurity. Using the same combination method they have also studied the effects of hydrogen and carbon impurities in iron and hydrogen, boron, and phosporus in nickel.  Vacancies and antistructure defects in transition-metal aluminides have been studied by several different groups.

Previous first-principles studies on the effects of impurity atoms in nickel aluminides have generally focused on, and drawn their conclusions from, the calculated total energy and electronic charge densities. Insights into the bonding and hybridization in the system, however, can usually be obtained more clearly by working with localized basis functions and using the simpler tight-binding representation. Recently we have shown that accurate tight-binding parameters can be obtained directly from the FPLMTO method. In this paper we have used this method to perform a systematic study of impurities on NiAl. The motivation for carrying out a systematic study is the widely different effects that can be caused by “nearby” atoms in the periodic table. It is not obvious, e.g., why, along the $`2p`$ row, boron and carbon are good cohesion enhancers in NiAl while the next elements, nitrogen and oxygen, are embrittlers. The present study has been carried out in an effort to find the answer to this question. In the next section, we will give a brief description of the FPLMTO method that we use. The rest of the paper presents the results of our calculations.

## II FPLMTO Method

We use the Wills-Price all-electron full-potential implementation of the LMTO method. In FPLMTO, no assumption is made about the form of the wave functions, charge density, or potential. The muffin-tin potential is used only to construct the LMTO basis functions but the final wave functions, and other quantities derived from them, are not limited to such form. Relativistic Dirac equations are used for the core states, while the valence states are treated semirelativistically without spin-orbit coupling. For the exchange-correlation potential, we use the parametrization of Vosko, Wilk, and Nusair. Within the muffin-tin spheres, lattice harmonics with angular momentum $`l8`$ are used. NiAl is a good paramagnetic metal (it has no measurable magnetic ordering down to temperatures of a few Kelvin) therefore we do not use spin polarization in our calculation.

Impurity is incorporated in our FPLMTO calculations by using a 16-atom supercell. NiAl crystallizes in B2 structure which is a bcc-based structure with one atom (Ni or Al) occupying the center of the cube $`(\frac{1}{2},\frac{1}{2},\frac{1}{2})`$ and the other (Al or Ni) at the corner of the cube $`(0,0,0)`$. The cubic supercell is constructed from $`2^3`$ NiAl unit cells and the impurity atom is placed at the center of the supercell. Each atom is assigned a minimal basis set consisting of 9 $`(spd)`$ orbitals. Since we want to work with localized orbitals, the interstitial parameter for each orbital has been uniformly set at $`\kappa =0.2`$ a.u. This gives well-localized FPLMTO basis functions with an envelope that decays roughly as $`\mathrm{exp}(|\kappa |r)`$.

The standard FPLMTO method self-consistently calculates the basis functions, along with the corresponding charge density and the resulting total energy, by working in momentum space. The program computes the matrix elements of the hamiltonian, $`H_{\alpha \beta }(𝐤)`$, and the overlap, $`S_{\alpha \beta }(𝐤)`$, matrices from which the energy bands $`\epsilon (𝐤)`$ are obtained by diagonalization. From these matrix elements in momentum space, we have calculated the matrix elements in real space by direct Fourier transform:

$$H_{\alpha \beta }(𝐤)=\underset{j}{}\mathrm{exp}(i𝐤𝐑_j)H_{\alpha \beta }(𝐑_j).$$
(1)
The onsite parameters are simply the hamiltonian matrix elements, in real space, between identical orbitals, $`H_{\alpha \alpha }(𝐑=\mathrm{𝟎})`$. This is computed by using an additional code built on top of our FPLMTO program. The distribution of onsite parameters is an important ingredient in, e.g., Anderson’s theory of diagonal localization.  In this theory, the distribution of onsite parameters, characterized by the width of the distribution $`W`$, competes with the strength of the hybridization between the orbitals, which in the impurity case can be taken to be the bandwidth of the parent system $`B`$. Electron localization is more favorable for large values of $`W/B`$.

To obtain a measure of the hybridization strength between the orbitals in the system, without having to deal explicitly with the multiplicity of hopping and overlap parameters, one can instead examine the density of states (DOS) and its atomic-site and angular-momentum projections.  Spin projection is unnecessary since NiAl is paramagnetic and we do not use spin polarization in our calculations. In this paper the total DOS and its projections have been computed using the standard tetrahedron method with 35 points in the irreducible wedge of the cubic Brillouin zone. The total DOS is calculated by summing the contributions from all bands and all tetrahedra:

$$\rho (E)=\underset{n,𝐤_c}{}g_n(𝐤_c;E),$$
(2)
where $`n`$ is the band index while $`𝐤_c`$ is the index for the tetrahedra. The site (index $`i`$) and angular-momentum (index $`l`$) projection of the DOS is obtained by multiplying each contribution with its decomposition weight $`w_{nil}(𝐤_c)`$ which is obtained from the wavefunctions:

$$\rho _{il}(E)=\underset{n,𝐤_c}{}w_{nil}(𝐤_c)g_n(𝐤_c;E).$$
(3)
Standard DOS decomposition in the FPLMTO method differentiates between the muffin-tin (MT) and the interstitial components of the electron distribution. Further site and angular-momentum decomposition, i.e. the calculation of the weights $`w_{nil}(𝐤_c)`$, is then performed only on the part of the LMTO wavefunction inside  the MT spheres. The interstitial part is not considered to belong to any particular site and therefore is not subjected to further decomposition. It should be noted that this differentiation between MT and interstitial charge is an artificial one since it depends on the size of the MT sphere which, in common practice, is set rather arbitrarily by the user of the FPLMTO code. Furthermore, the interpretation of such a decomposition is difficult since, e.g., the integrated spectral weight for a particular atom ($`v_i`$) is, in general, less than the total number of valence electrons assigned to it ($`n_i`$):

$$v_i^{(\mathrm{LMTO})}=\underset{l=0}{\overset{l_m}{}}_{\mathrm{}}^{\mathrm{}}\rho _{il}^{(\mathrm{LMTO})}(E)𝑑En_i.$$
(4)
Note that the summation over the angular momenta extends up to $`l_m`$, which is a free parameter in an FPLMTO calculation (this parameter is set to 8 in this work). In general, this parameter is different from (usually much greater than) the highest angular momentum $`L_m`$ that one uses in defining the FPLMTO basis functions ($`L_m=2`$ for $`spd`$ basis that we use here). Inside each MT, tails from the basis functions centered at other MTs give rise to higher angular-momentum harmonics when expanded relative to the center of the MT sphere. The parameter $`l_m`$ is the cutoff value used in this expansion.

Instead of using this MT decomposition, in this paper we have chosen to use an orthogonal decomposition which is the one used in tight-binding systems. The FPLMTO non-orthogonal matrix elements, $`H_{\alpha \beta }(𝐤)`$ and $`S_{\alpha \beta }(𝐤)`$, are first transformed into an orthogonal system by Löwdin transformation.  Since this is a symmetry transformation which does not mix components of different angular momenta,  the weights for the $`l`$-projected DOS can be obtained readily from the resulting Löwdin eigenvectors. Details on this scheme have been presented in an earlier paper. In this decomposition, the angular momentum expansion extends only to $`L_m`$ and the total atomic weight is equal to the number of the assigned valence electrons since the interstitial continuation of each FPLMTO basis function has been incorporated properly:

$$v_i^{(\mathrm{TB})}=\underset{l=0}{\overset{L_m}{}}_{\mathrm{}}^{\mathrm{}}\rho _{il}^{(\mathrm{TB})}(E)𝑑E=n_i.$$
(5)
This decomposition method is more appropriate to use in our case since we exclusively use localized FPLMTO basis functions (specified by negative $`\kappa `$ parameter). It should be pointed out that the Löwdin transformation to orthogonal system is used solely to obtain the decomposition weight $`w_{nil}(𝐤_c)`$ for the local DOS; elsewhere in this paper we work directly with non-orthogonal TB systems. The onsite parameters displayed in Figs. 1 and 3, e.g., are matrix elements of the hamiltonian operator in the original non-orthogonal FPLMTO basis; they are not, and should not be confused with, the matrix elements in a Löwdin orthogonal basis which are nowhere presented or analyzed in this paper.

From the projected DOS, the total number of electrons residing on each atomic site can be obtained by integrating the corresponding DOS up to the Fermi energy:

$$q_i=\underset{l=0}{\overset{L_m}{}}_{\mathrm{}}^{E_F}\rho _{il}(E)𝑑E.$$
(6)
Here $`E_F`$ is the self-consistent Fermi energy calculated for each supercell (with impurity atom) and not the Fermi energy of the pure NiAl system. In the next section, we present the results of our calculations for the onsite parameters, projected DOS, and the local charges.

## III Computational Results

### A Boron, Carbon, Nitrogen, and Oxygen

Fig. 1 displays the calculated onsite parameters in pure NiAl and in 16-atom supercells of NiAl with one impurity atom substituting for Al. We have used the computed equilibrium lattice constant for NiAl (5.3451 a.u.) which is within 2% of the experimental value (5.4450 a.u.). The XAl7Ni8 supercell (here X stands for the impurity atom) is constructed from $`2^3`$ NiAl unit cells with the impurity atom placed at $`(0,0,0)`$; Al atoms at $`(\frac{1}{2},0,0)`$, $`(\frac{1}{2},\frac{1}{2},0)`$, $`(\frac{1}{2},\frac{1}{2},\frac{1}{2})`$, and other equivalent positions obtained by permuting the $`x,y,z`$ coordinates; and Ni atoms at $`(\pm \frac{1}{4},\pm \frac{1}{4},\pm \frac{1}{4})`$ (in units of supercell lattice constant). Note that the positions of the Ni atoms are all symmetry-equivalent in this supercell. Al atoms, on the other hand, occupy three inequivalent sites. This gives rise to a small splitting of the Al onsite parameters as can be seen in Fig. 1; the corresponding splitting of the Ni parameters in the XNi7Al8 supercell can be seen in Fig. 3. Atomic relaxation has been shown to produce only a small change in energy and therefore has been ignored in this work. The small value of the computed relaxation energy, and the small size of the onsite-parameter splittings in Figs. 1 and 3, provide the justification for our neglect of atomic relaxation in the present work. It is unlikely that relaxation will make large quantitative change in, or rearrange the qualitative structure of, the onsite-parameter maps in Figs. 1 and 3 on which we will base much of our discussion in this paper.

The utility of plotting the onsite parameters systematically, as in Fig. 1, comes from the fact that it shows clearly how well the $`2s`$ and $`2p`$ parameters of boron match those of the corresponding $`3s`$ and $`3p`$ orbitals of aluminum, and how rapidly this compatibility deteriorates as we go from boron to oxygen. To our knowledge this almost-perfect compatibility has never been pointed out previously in the literature. The onsite parameters for the $`3d`$ states of the impurity atoms are all much higher than the Al-$`3d`$ parameters. Although results from the local density approximation (LDA) for the excited states are known in general to be less accurate than the corresponding results for the occupied states, we believe this visible difference is an important feature in explaining the efficacy of boron as a cohesion enhancer in NiAl. The much higher B-$`3d`$ parameters would allow the delocalized B-$`2s`$ and B-$`2p`$ states to create wider bands centered at their corresponding onsite parameters which, as we pointed out previously, match closely to those of Al-$`3s`$ and Al-$`3p`$. The overall cohesion is therefore improved by increasing the bond order (the difference in occupancy between bonding and antibonding states).

The bottom of the pure-NiAl bands lies just above the zero energy in Fig. 1. It can therefore be seen clearly that the C-$`2s`$ onsite parameter sits just above this bottom while those of N-$`2s`$ and O-$`2s`$ orbitals lie below the main manifold of pure NiAl. As in standard scattering theory,  this situation opens the possibility for the existence of resonance or bound states. In Fig. 2 we show the $`2s`$ projected DOS at the impurity atoms. The total weight under each curve is equal to 2 (due to spin sum) to within 2% accuracy. For this case, where the impurity atom is occupying an Al site, the nearest neighbors of the impurity atom are Ni atoms. The main feature of the DOS for B-$`2s`$ is a broad band which is cleaved by its interaction with the neighboring $`3d`$ orbitals of Ni. This is markedly different from the DOS for C-$`2s`$ in which the dominating feature is the strong resonant peak at the bottom of the spectrum. As we move on to N-$`2s`$ and O-$`2s`$, the onsite parameters for these orbitals are deep enough to localize the electrons in a bound state. This results in a transfer of the spectral weight from the continuum to the bound state. In our supercell calculation, the bound state is not manifested as a true delta function but it rather appears as a very narrow band (with bandwidth of 23 mRy and 2 mRy for N-$`2s`$ and O-$`2s`$, respectively, for the case where the impurity is placed at an Al site) which is separated by a gap from the main spectrum and is displayed as a vertical arrow in Fig. 2. This narrow band still contains small hybridization components from other orbitals (this, of course, is just an artifact of a supercell calculation) which, as expected, diminish as we go from N to O. The total weight of the impurity-$`2s`$ state in the narrow band is displayed next to its arrow in Fig. 2 while the rest of the weight still remains spread out thinly in the continuum.

A very similar map of onsite parameters is obtained in the alternative case where the impurity atom is substituting for a Ni atom, as shown in Fig. 3. The main difference from Fig. 1 is the fact that the impurity-$`3d`$ levels are pushed to much higher values in this case (by about $`0.70.8`$ Ry). This feature is mainly due to the smaller size of Ni, compared to Al, which increases the kinetic energy of the orbital (we use a MT radius of 2.30 a.u. for Al and 1.85 a.u. for Ni). Combined with the bond-order argument described previously, this also provides a heuristic explanation on why an oxygen impurity would prefer to occupy a nickel site over an aluminum site, a result which was recently obtained from a full-fledged FPLMTO calculation. The calculated impurity-$`2s`$ DOS for the case of impurity at Ni site is shown in Fig. 4. The general progression from B to O is the same as in Fig. 2: A broad band for B-$`2s`$, strong resonance for C-$`2s`$, and bound state with an increasing binding energy for N-$`2s`$ and O-$`2s`$. Since the impurity atom is surrounded by Al nearest neighbors in this case, instead of Ni atoms, we do not see as strong a band cleavage around the energy of the Ni-$`3d`$ orbitals as seen in Fig. 2. Below the Fermi energy, the similarity of the results obtained for impurity at Al and Ni sites shows that these features, e.g. the compatibility of the onsite parameters for B and Al in NiAl environment, are largely independent of the atomic arrangement in the crystal. This is not surprising since an onsite parameter is sensitive only to the average potential at its atomic site. This suggests that our results in this paper, which have been obtained for NiAl host using 16-atom supercells, may have some relevance also to other nickel-aluminide alloys with different concentrations of impurity atoms.

Fig. 5 shows the charges induced on each atom in the supercell which have been calculated by substracting the total number of electrons on the site, $`q_i`$ in Eq.(6), from the assigned number of valence electrons $`n_i`$:

$$Q_i=n_iq_i.$$
(7)
In all cases, Ni is found to be more electronegative than Al (the Pauling electronegativity of Ni and Al is 1.91 and 1.61 respectively). In pure NiAl, Al has a charge of $`+0.2`$ (in units of electron charge $`|e|`$) while, from charge neutrality, Ni has the opposite charge of $`0.2`$. The impurities from the $`2p`$ row that we have studied in this work have Pauling electronegativity of 2.04, 2.55, 3.04, and 3.44 for B, C, N, and O, respectively.  It can be seen that this electronegativity trend is followed rather well in Fig. 5. In the case of impurity atom at Al site (top panel in Fig. 5), N and O are sufficiently electronegative to change the sign of the induced charge on their Ni nearest neighbors, relative to the sign of the corresponding charge when B or C is present. Thus a portion of the valence electrons localized at the N or O bound state comes from their nearest-neighbor Ni atoms. In the alternative case where the impurity is occupying the Ni site, a jump in the induced charge on the Ni atoms is clearly seen in the bottom panel of Fig. 5. Although in this case they are no longer the nearest neighbors of the impurity (since they are separated from it by the Al atoms), the formation of the bound state in N and O still has a substantial effect on the Ni atoms. Two reasons may be given to explain this strong interaction between the impurity and the Ni atoms. First, the Al nearest neighbors are already positively charged, therefore it is relatively harder for the impurity atom to attract their electrons. Second, the DOS of NiAl is dominated by strong Ni-$`3d`$ peaks which are situated just below the Fermi energy. These peaks are sufficiently wide to suggest that the Ni-$`3d`$ electrons in this alloy are well delocalized. Their proximity to the Fermi energy then strongly expose them to changes in the potential as that caused by the formation of a bound state on a nearby atom.

### B Silicon, Phosphorus, and Sulfur

The elements from the $`3p`$ row of the periodic table: Si, P, and S, have been known to be strong embrittlers in NiAl.  It is therefore interesting to examine whether the correlation that we have obtained in the previous subsection between the matching of the onsite parameters and the macroscopic embrittling/strengthening potency of the impurity persists also for these elements. Fig. 6 displays the calculated onsite parameters for orbitals in 16-atom supercells of NiAl containing one impurity atom (Si, P, or S) which substitutes for an Al (shown on the left side of the vertical midline in Fig. 6) or a Ni atom (shown on the right side of the midline). A major difference from the corresponding plots of onsite parameters in Fig. 1 and Fig. 3 is the decreasing trend of the impurity-$`3d`$ levels as we go to higher atomic number (from Si to S). This is due to the fact that the basis orbitals that we use in this case ($`3s`$, $`3p`$, and $`3d`$) all have the same principal quantum number. The difference in their levels therefore originates mainly from the difference in the effective centrifugal potential (the $`l(l+1)r^2`$ term in the radial Schrödinger equation), which is independent of the atomic number.  In contrast, the basis orbitals that we use for the $`2p`$ elements in Fig. 1 and Fig. 3 ($`2s`$, $`2p`$, and $`3d`$) come from two different principal quantum number shells. In this case, in addition to the centrifugal potential, the splitting among the onsite levels is also determined by the Coulomb potential of the nucleus which increases with the atomic number. Thus the $`2p`$ level decreases in concert with the $`2s`$ level while the splitting between them and the $`3d`$ level increases with the atomic number as we go from boron to oxygen in Figs. 1 and 3.

Fig. 7 shows the resulting projected DOS for the lowest-lying valence ($`3s`$) state of Si, P, and S at the impurity site. As in Fig. 2, when the impurity is placed at the Al site, its DOS features a peak close to the Fermi energy due to its strong hybridization with the $`3d`$ states of its neighboring Ni atoms. Except for the case of Si at Al site, where the resonance at the bottom of the spectrum is relatively weak, the DOS curves in Fig. 7 are all dominated either by a very strong resonance (P at Al; Si at Ni) or a bound state that is completely separated from the main spectrum (S at Al; P at Ni; and S at Ni). Silicon, phosporus, and sulfur are known to be embrittlers in NiAl. These results therefore support the correlation that we have obtained in the previous section that relates the localization of the valence electrons at the impurity site with the macroscopic embrittling character of the impurity atom when it is present in NiAl.

Although the weak resonance in the case of Si at Al site seems to defy this correlation (note that, for reason of presentation clarity, the projected-DOS curves that we show in Figs. 2, 4, and 7 have been obtained by convoluting the FPLMTO DOS with a Gaussian smearing function of width about 10 mRy), it should also be noted that its $`3d`$-state level in Fig. 6 is much lower than the corresponding $`3d`$ level for, e.g., boron or carbon in Fig. 1. As has been pointed out in the previous subsection, this much-lower $`3d`$ level exerts an ‘onsite pressure’ on its lower-lying $`s`$ and $`p`$ states against forming a wider band (due to its orthogonality with these states). This results in narrower bands under the Fermi level and, consequently, in reduced bond order and weaker metallic character of bonding around the impurity site. This may explain why silicon is an embrittler in NiAl while carbon, which has a similar set of onsite parameters below the Fermi energy as can be seen by comparing Fig. 1 and Fig. 6, is in contrast a cohesion enhancer.

## IV Summary

In this paper we have performed a systematic study of impurity hybridization in the refractory alloy NiAl. Impurity atoms from the $`2p`$ row (B, C, N, and O) and the $`3p`$ row (Si, P, and S) of the periodic table have been examined. The purpose of this study is to understand the origin of the embrittling/strengthening property of impurity atoms in alloys in terms of the compatibility of their onsite parameters and their orbital hybridization. We found that the onsite parameters of boron, which is the prime cohesion enhancer in NiAl, are highly compatible with those of the NiAl host below the Fermi energy. In addition, its higher-lying atomic levels are located higher than the corresponding levels for Al. This allows the $`2s`$ and $`2p`$ states of boron to hybridize more strongly with the orbitals at the neighboring atoms, form wider valence bands centered below the Fermi energy, and increase the bond order. These two properties, the compatibility of the onsite parameters and the relative location of the higher-lying states of the impurity atom, have been found useful in understanding the electronic structure of the impurities and their effects on the cohesion in NiAl.

It is a pleasure to thank Dr. Leonid Muratov for many stimulating discussions and useful inputs. This work was supported by AF-OSR Grant No. F49620-99-1-0274.


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# Broad-band continuum and line emission of the 𝛾-ray blazar PKS 0537–441

## 1 Introduction

Radiation in the MeV-GeV energy range has been firmly detected by EGRET in 65 active galactic nuclei, all of blazar type (von Montigny et al. 1995; Hartman 1999; Hartman et al. 1999). The $`\gamma `$-ray emission, coupled to the small emitting volumes inferred by variability time scales, implies beaming in a relativistic jet (which makes the emitting regions transparent to $`\gamma `$-ray photons, e.g., McBreen 1979; Maraschi et al. 1992), a distinctive characteristic of blazars. Among EGRET blazars, many exhibit variability on a range of timescales from years to days (Wehrle et al. 1998; Mattox et al. 1997; Bloom et al. 1997; Hartman 1996; Hartman 1999).

There is a general consensus that the emission of blazars at energies higher than 10 MeV should be attributed to inverse Compton scattering of relativistic electrons off soft photons produced in or in the vicinity of the jet. However, the exact role played in the scattering process by photons created in the jet (synchrotron photons) or outside (broad emission line region or accretion disk photons) is not known, nor is the cause of the huge, dramatic $`\gamma `$-ray flares observed. Depending on which physical parameters are varying (electron density, magnetic field density, bulk Lorentz factor), variations of different amplitude are expected in the synchrotron and inverse Compton components (see Hartman et al. 1996; Wehrle et al. 1998; Ghisellini & Madau 1996; Ghisellini & Maraschi 1996). The most effective way to discriminate among the different scenarios consists in observing these sources simultaneously at several wavelengths spanning a broad range.

PKS 0537–441 ($`z=0.896`$) is one of the most luminous and variable blazars at all frequencies, and has been the target of monitoring from radio to X-rays at many epochs (Cruz-Gonzalez & Huchra 1984; Maraschi et al. 1985; Tanzi et al. 1986; O’Brien et al. 1988; Bersanelli et al. 1992; Edelson et al. 1992; Falomo et al. 1993a; Treves et al. 1993; Falomo et al. 1994; Romero et al. 1994; Heidt & Wagner 1996; Tingay et al. 1996; Sefako et al. 2000; Tornikoski et al. 2001). The source was detected by EGRET for the first time in 1991 (Michelson et al. 1992; Thompson et al. 1993), and then re-observed at many successive epochs. It is bright and variable in $`\gamma `$-rays, and its luminosity in the highest state is comparable to the average luminosity of the strongest and best studied EGRET blazar, 3C 279. Multiwavelength modeling, based on non-simultaneous $`\gamma `$-ray and lower frequencies data, has been proposed by Maraschi et al. (1994a) within the synchrotron self-Compton scheme.

On the basis of its radio variability characteristics (Romero et al. 1995) and an off-centered surrounding nebulosity (Stickel et al. 1988), it was proposed that PKS 0537–441 is microlensed by stars in a foreground galaxy. Search for extended optical emission around PKS 0537–441 has a long and controversial history (e.g., Falomo et al. 1992; Lewis & Ibata 2000; Scarpa et al. 2000). Clarifying the nature of this emission is of importance both for the study of the properties of the galaxy and environment hosting this very active nucleus and for the alleged possibility of microlensing effects.

In this paper we present multiwavelength observations of PKS 0537–441 at various epochs during the EGRET lifetime, and particularly focus on the $`\gamma `$-ray flare of 1995 (Sect. 2.1). We also report on 1998 BeppoSAX observations in the 0.2-50 keV band (Sect. 2.2) and consider archival HST spectra (Sect. 2.3). In Sect. 2.4.2 we compare and discuss the results of all imaging studies of the field. In Sect. 3 we discuss the overall energy distribution and its implications for the nuclear emission mechanisms.

## 2 Observations, data analysis and results in individual bands

### 2.1 $`\gamma `$-rays

PKS 0537–441 was repeatedly observed in the band 0.03-10 GeV by EGRET aboard CGRO: a summary of the observations, with flux levels or upper limits, is reported in the 3rd EGRET catalog (Hartman et al. 1999). We have re-analyzed the July-August 1991 spectrum with up-to-date software and obtain a marginally steeper slope (see Table 1) than found by Thompson et al. (1993). During January 1995 the source was detected with almost 10-$`\sigma `$ significance, with an average flux of $`90\times 10^8`$ photons s-1 cm-2, its brightest recorded $`\gamma `$-ray state (see Hartman et al. 1999 for details of the data reduction and analysis). The high signal-to-noise ratio of the detection allowed a rather detailed spectral analysis (see Mukherjee et al. 1997 and Table 1) and a study of the variability on a day time scale. In Fig. 1 we report the EGRET light curve of the blazar during the January 1995 pointing, with a temporal binning of 2 days (see also Hartman 1996). Toward the end of the monitoring, the flux increases in $``$2 days by a factor of at least $``$3 with respect to the average level during the first 10 days of the observation. The target was detected by EGRET also three months later, in a state $``$4 times lower than shown here (Hartman et al. 1999).

In Table 1 and Fig. 2 we report the EGRET data taken quasi-simultaneously (within $``$6 months) with data at lower frequencies. The January 1995 spectrum is significantly flatter than measured in 1991, consistent with a common characteristics of $`\gamma `$-ray blazars, which tend to have flatter spectra during flare states (Sreekumar et al. 1996; Sreekumar et al. 2001).

### 2.2 X-rays

X-ray observations of PKS 0537–441 prior to 1991 are summarized by Treves et al. (1993). The results of the ROSAT 1991 observation presented by those authors are reported in Table 1 and Fig. 2.

We observed PKS 0537–441 with BeppoSAX in 1998 November 28.3142-30.5291 (UT) as part of a program focussed on BL Lacs with flat X-ray spectra, supposedly dominated by the inverse Compton component. The total on-source integration times were 23672, 47396, and 36743 seconds for the LECS (0.1-4 keV), MECS (1.6-10 keV) and PDS (13-300 keV) instruments, respectively (see Scarsi 1993 and Boella et al. 1997 for overviews of the BeppoSAX satellite).

The spectra taken by the LECS and MECS instruments have been extracted from the linearized event files using radii of 8′′ and 4′′, respectively, and corrected for background contamination with library files available at the BeppoSAX Science Data Center. The net count rates, averaged over the whole pointing, are (1.93$`\pm `$0.11)$`\times 10^2`$ cts s-1 in the LECS and (2.37$`\pm `$0.08)$`\times 10^2`$ cts s-1 in the MECS. The spectra measured by the PDS instrument have been accumulated from on source exposures of the collimator units, and corrected using background spectra obtained during the off-source exposures. A correction for the energy and temperature dependence of the pulse rise time has been also applied (Frontera et al. 1997). The average PDS spectrum of the source exhibits significant signal up to $``$30 keV and appears featureless; its net count rate is (3.9$`\pm `$1.6)$`\times 10^2`$ cts s-1. No emission variability larger than 15% has been detected within the pointing.

After rebinning the LECS, MECS and PDS spectra in intervals where the signal exceeds a 3-$`\sigma `$ significance, we fitted them to a single absorbed power-law using the XSPEC routines and response files available at the Science Data Center. The LECS and PDS spectra normalizations relative to the MECS have been treated as a free (best fit value 0.86$`\pm `$0.09, within the expected range) and fixed (0.85) parameters, respectively, and the neutral hydrogen column density has been fixed to its Galactic value ($`N_{\mathrm{HI}}=2.91\times 10^{20}`$ cm-2, Murphy et al. 1996). The fit is satisfactory ($`\chi _\nu ^2=0.6`$). The best-fit power-law parameters are reported in Table 1 and the deconvolved de-absorbed X-ray fluxes in the BeppoSAX energy band are reported in Fig. 2. We also searched for a possible iron emission line corresponding to the K$`\alpha `$ transition at the expected redshifted energy on the MECS spectrum, but we do not detect any line with intensity larger than $`1.4\times 10^{14}`$ erg s-1 cm-2 (3$`\sigma `$ upper limit).

The spectrum and emission state detected by BeppoSAX are consistent with those measured at earlier epochs by EXOSAT and Einstein (Treves et al. 1993), while the BeppoSAX flux at 1 keV is almost a factor of $``$2 lower than that detected by ROSAT in 1991.

### 2.3 Ultraviolet

IUE performed low dispersion spectroscopy of PKS 0537–441 in the 2000-3000 Å (LWR or LWP cameras) and 1200-1950 Å (SWP) wavelength ranges at various epochs between 1980 and 1995, and in two occasions, May 1992 and January 1995, quasi-simultaneously with EGRET pointings (Table 1). The corresponding IUE spectra were retrieved from the INES111http://ines.vilspa.esa.es/ines/docs/contents.html and NEWSIPS222http://archive.stsci.edu/iue/index.html (Nichols & Linsky 1996; Garhart et al. 1997) archives and, for the 1995 data only, extracted from the bi-dimensional spectral images with the GEX routine (Urry & Reichert 1988).

The INES and NEWSIPS spectra of May 1992 agree in flux to within $``$10%, and therefore can be considered consistent, given the low level of the source and the possible differences in background estimate between the two extraction methods. In Table 1 and Fig. 2 we have reported the results obtained with the NEWSIPS extraction. As a consistency check, we note that these UV fluxes are compatible with the power-law fitting the optical data taken more than one year earlier (see Table 1 and Fig. 2).

For the spectra of January 1995, the INES and NEWSIPS methods return compatible results for the IUE SWP range (the flux at 1800 Å, averaged between the two extractions and corrected for Galactic extinction, is 1.21$`\pm `$0.03 mJy), while in the LWP range the NEWSIPS extracted flux is up to a factor of 2 higher than found with INES. The GEX extracted flux is $``$25% lower than that given by INES and NEWSIPS in the SWP band, and is consistent with the INES result in the LWP band. Since we have verified that the differences between pairs of IUE spectra of bright sources (e.g., the BL Lac object PKS 2155–304) extracted with different methods do not exceed 1-2% (see also Urry et al. 1993), we ascribe the discrepancies we find for PKS 0537–441 to the difficulty of correctly evaluating the background at UV flux levels comparable with the IUE sensitivity limit and of properly removing the solar scattered light, which critically contaminates the IUE LWP camera acquisitions after 1992 (Caplinger 1995, and references therein).

Unlike the NEWSIPS and INES spectra, the fluxes resulting from the GEX spectra of PKS 0537–441 are consistent with the power-law which fits the quasi-simultaneous (within few days) optical data (see also below). Therefore, we have decided to adopt the GEX extraction for the 1995 IUE spectra. These have been calibrated according to Bohlin et al. (1990, SWP) and Cassatella et al. (1992, LWP), and have been binned in 70-100 Å-wide wavelength intervals, after removing cosmic rays and by avoiding regions affected by spurious sunlight ($`\lambda \stackrel{>}{}2800`$ Å) and by large noise (1900 Å$`\stackrel{<}{}\lambda \stackrel{<}{}2300`$ Å). The binned spectra are reported in Fig. 3.

No emission lines superimposed on the UV continuum are detected in any of the IUE spectra. In particular, the Ly$`\alpha `$ and C IV lines, well detected by HST (see below), fall at the edges of the LWP range, where the sensitivity is poor. Moreover, the high state detected by IUE in 1995 (a factor of $``$4 higher than observed by HST), may have implied smaller line equivalent widths. A suggestion of C IV emission may be present in the average of the LWP spectra of PKS 0537–441 taken before 1988 (Courvoisier & Paltani 1992).

A power-law with slope $`\alpha _\nu 1.2`$ ($`f_\nu \nu ^{\alpha _\nu }`$) fits marginally well (reduced $`\chi ^22`$) the 1995 optical and UV data at wavelengths longer than $``$1700 Å, corrected for Galactic dust extinction ($`E_{\mathrm{B}\mathrm{V}}=0.037`$ mag, Schlegel et al. 1998) with the law by Cardelli et al. (1989). The spectral index is in agreement with that determined for the optical spectra only (Scarpa & Falomo 1997). The LWP spectrum appears steeper than this, which may account for the not completely satisfactory value of the $`\chi ^2`$. The discrepancy may be due to the limited quality of the IUE LWP data, and to the non-strict simultaneity.

The UV points at wavelengths shorter than 1700 Å clearly deviate from the optical-to-UV power-law behavior and suggest a flux deficit by up to 50% at $``$1350 Å (Fig. 3). This feature is seen independent of the method adopted for spectral extraction. However, we note that the background has an irregular shape along the dispersion direction, and possible instrumental effects cannot be excluded. The only other SWP spectrum available for PKS 0537–441 (25 April 1982, Fig. 3) obtained at a very faint state, has insufficient signal-to-noise ratio to confirm or disprove the reality of the feature (see also Lanzetta et al. 1995). Moreover, a similar dip is not seen in the HST FOS G130H spectrum (see below), which has a level comparable to that of the 1982 IUE spectrum (Fig. 3), but a much better signal-to-noise ratio. Therefore, we do not consider this feature in the analysis of the multiwavelength energy distribution (Sect. 3).

PKS 0537–441 was observed by the HST Faint Object Spectrograph (FOS) in July and September 1993 (pre-COSTAR) with the G130H and G270H gratings, respectively (Table 1). We retrieved both spectra from the HST archive333http://archive.eso.org/wdb/wdb/hst/science/form (see also Bechtold et al. 2002). The G130H spectrum, which is rather noisy, presents a strong, sharp emission feature at $``$1300 Å that cannot be identified with any known emission (if at rest frame $`\lambda 690`$ Å). Because of this and the unusual shape we believe it is an instrumental effect. On the other hand, the G270H spectrum has a good signal-to-noise ratio, and exhibits broad, intense emission lines and Galactic interstellar absorptions (see Fig. 4).

We derived the central wavelength of each emission line by fitting the core of the features with Gaussians. Since the Ly$`\alpha `$ profile is slightly asymmetric due to a possible narrow absorption on the blue side and close to the center of the line, we derived the centroid of this line by excluding the inner portion of the core. On the basis of their measured central wavelengths (see Table 2), the emission lines are consistently identified with Ly$`\alpha `$, Si IV, and C IV at $`z=0.896\pm 0.001`$. This is slightly larger than, but still consistent with historical redshift determination ($`z=0.894`$, Peterson et al. 1976), based on Mg II$`\lambda `$2798 emission, but only marginally consistent with $`z=0.892\pm 0.001`$ given by Lewis and Ibata (2000), based on the Balmer line series and O III. The intensities and equivalent widths of the UV emission lines are reported in Table 2. After excluding the spectral regions affected by the lines, the UV continuum is well fitted by a power-law of index $`\alpha 1.9`$.

We computed the continuum fluxes from the HST and IUE spectra by averaging the signal in 200-Å-wide bands in spectral regions free from lines, spurious features and noise, and corrected for Galactic extinction (see Table 1 and Fig. 2). The UV state of 1995 was about a factor 2 higher than in 1992 and a factor 4 higher than in 1993. The optical-to-UV spectrum in 1995 was flatter than the HST UV spectrum in 1993, consistent with the expected correlation of spectral flattening with brightening in synchrotron sources.

### 2.4 Optical

#### 2.4.1 Spectroscopy

Optical CCD spectrophotometry was obtained in February 1991 (Falomo et al. 1994) and on 3,5 and 7 February 1995 at the 1.5m telescope of the European Southern Observatory (see Scarpa & Falomo 1997 for details of data acquisition, reduction and analysis, and Table 1 and Fig. 2 for the results). A 70% increase is apparent between 1991 and 1995 in the optical flux. We detected a monotonic increase of about 70% during the 3 nights of the 1995 monitoring, accompanied by spectral hardening. The Mg II$`\lambda `$2798 emission line is observed in all spectra, with non-significantly variable intensity, $`I_\lambda 6\times 10^{15}`$ erg s-1 cm-2 (not corrected for Galactic reddening, Scarpa & Falomo 1997; Treves et al. 1993. Note that the line intensity in the latter reference is misreported by a factor of 10).

#### 2.4.2 Imaging

Stickel et al. (1988) reported the detection of extended optical emission surrounding PKS 0537–441, the characteristics of which led them to interpret it as a foreground disk galaxy along the line of sight to the blazar. However, this finding was not confirmed either by higher resolution optical images (Falomo et al. 1992) and near-IR imaging (Kotilainen et al. 1998), consistent with the high redshift of the source and the relatively bright nucleus. This source was also imaged by HST using WFPC2 and F702W filter (Urry et al. 2000; Scarpa et al. 2000) and found to be unresolved. However, based on the analysis of the same HST images, Lewis and Ibata (2000) claim the finding of faint non-axisymmetric extended emission. This result was obtained from the subtraction of a scaled PSF constructed with the Tiny Tim software (Krist 1995). While Tiny Tim offers a reliable description of the central part of the HST-WFPC2 PSF it does not account for the emission due to the large angle scattered light (particularly for the Planetary Camera) that produces extra emission at radii larger than $``$2 arcsec, as illustrated in Fig. 5 (see also Scarpa et al. 2000). We therefore believe that the extra light reported by Lewis and Ibata (2000) is fully accounted for by the contribution of the scattered light. Moreover, we note that no signature of stellar features has been reported in the optical spectra of PKS 0537–441 to support the presence of a foreground galaxy (Stickel et al. 1988; Lewis & Ibata 2000). Therefore, the microlensing hypothesis does not appear tenable (see also Heidt et al. 2002).

### 2.5 Millimeter

PKS 0537–441 was monitored during the year 1995 with the 15-metre Swedish-ESO Submillimetre Telescope (SEST) at La Silla, Chile (Tornikoski et al. 2002, in preparation). Observations were made at 90 GHz using a dual polarization Schottky receiver, and at 230 GHz using a single channel bolometer. More details on the observations and data reduction can be found in Tornikoski et al. (1996). The sampling is only marginally simultaneous with EGRET. The fluxes obtained closest in time with the EGRET observation are reported in Table 1, along with errors, which consist of the standard deviation among the individual daily measurements and the estimated effect of the calibration and pointing uncertainties.

These data suggest a very moderate brightening in the radio flux curve at 90 GHz just about the time of the multiwavelength campaign, but not comparable to the 1994 outburst (Tornikoski et al. 1996). In the 230 GHz data no changes can be seen from December 1994 to the end of February 1995, but the sampling is too sparse to completely exclude the possibility of a minor burst similar to that seen in the 90 GHz curve (see Tornikoski et al. 1996).

## 3 Discussion

In Fig. 2 we have reported the broad-band spectral energy distributions of PKS 0537–441 constructed with quasi-simultaneous data from the millimetric to the $`\gamma `$-ray frequencies (see Table 1). In addition, we have reported the unpublished BeppoSAX spectrum. The multiwavelength state of PKS 0537–441 in January-February 1995 was one of the brightest recorded for this source during the lifetime of EGRET (cf. Tornikoski et al. 1996; Falomo et al. 1994; Hartman et al. 1999). The comparison of $`\gamma `$-ray detection and optical flux of 1991 and the EGRET upper limit and UV flux of 1992 is suggestive of little or no multiwavelength variability between the two epochs. The increase of the optical-to-UV flux from the 1991-1992 to the 1995 level corresponds to a variation of similar amplitude (a factor of $``$2) in the $`\gamma `$-rays, or only slightly larger. The flat BeppoSAX spectrum suggests that a single emission component dominates in the energy band 0.1-30 keV.

PKS 0537–441 exhibits the typical double-humped multiwavelength spectral shape of “Low-frequency-peaked” blazars (Padovani & Giommi 1995; Sambruna et al. 1996; Fossati et al. 1998): the first component peaks at wavelengths longer than the optical (likely in the far-infrared, as suggested by the IRAS data, taken at a much earlier epoch, Impey & Neugebauer 1988) and is due to synchrotron radiation. The second component, which peaks around $`10^{22}10^{24}`$ Hz (Fig. 2) and is a factor $``$6 more powerful than the synchrotron maximum, is probably produced via inverse Compton scattering between relativistic electrons and synchrotron photons (Maraschi et al. 1992; Maraschi et al. 1994b; Bloom & Marscher 1993) or external photons (broad emission line region or accretion disk, Dermer & Schlickeiser 1993; Sikora et al. 1994).

The overall energy distribution of PKS 0537–441, the inverse-Compton dominance, and the presence of optical and UV emission lines suggest that external Compton upscattering may be significant with respect to the synchrotron self-Compton process in producing the high energy emission (Ghisellini et al. 1998; Ghisellini 2001). To model the broad-band energy distribution of PKS 0537–441 we have assumed that the emission is produced in a region filled by relativistic particles which radiate at low energies via synchrotron, and upscatter both synchrotron photons and accretion disk photons reprocessed in the broad emission line region. We have not included the direct contribution of the accretion disk to the population of seed photons to be upscattered by the jet electrons, because those would be highly redshifted in the frame of the blob, which is emitting at a distance of $``$ 0.3 pc (see caption to Fig. 2) from the jet base (Sikora et al. 1994). The size of the emitting region has been constrained with the variability time scale in $`\gamma `$-rays ($``$2 days); the electron energy distribution is modeled with a double power-law (see Tavecchio et al. 2000 and Ballo et al. 2002 for more details of the model). The low state model has been constrained with the BeppoSAX spectrum and with the 1991-1992 optical and $`\gamma `$-ray data, while the high state model reproduces the 1995 multiwavelength data. Note that the ROSAT spectral measurement of April 1991, which is affected by a large uncertainty, is consistent both with the low and high state model curves. The IRAS data are marginally consistent with the high state model.

The difference between the two model curves (reported in Fig. 2; see caption for the model parameters) is solely determined by a change in the Lorentz factor of the relativistic plasma bulk motion (increasing by 10% from the low to the high state) and in the index of the upper branch of the electron energy distribution ($`n_2`$ in the notation of Ballo et al. 2002, slightly flatter in the brighter state, see caption to Fig. 2). Under our assumption that the high energy component results from the contribution of both synchrotron-self Compton and external Compton mechanisms, the variation of the bulk Lorentz factor would produce a correlation between the variability amplitude of the synchrotron and inverse Compton components which is intermediate between linear and half-cubic (Ghisellini & Maraschi 1996). This is consistent with the observations, although the difficulty of exactly locating the peaks of the emission components, the non-strict simultaneity of the optical-to-UV spectra and the rapid $`\gamma `$-ray flare seen at the end of the EGRET viewing period make the fit results only indicative.

From our measured UV line intensities reported in Table 2 and from dereddened MgII emission line intensity (Sect. 2.4.1), assuming $`H_0`$ = 65 km s-1 Mpc-1, $`\mathrm{\Omega }_\mathrm{m}=0.3`$, $`\mathrm{\Omega }_\mathrm{\Lambda }=0.7`$, we derive a total line luminosity $`L_{\mathrm{BLR}}4.7\times 10^{44}`$ erg s-1 (the other observed optical emission lines are sufficiently weak that their contribution to the line luminosity is not significant, see Lewis & Ibata 2000). Using this and the external photon density assumed in our model, $`U_{\mathrm{ext}}=6\times 10^3`$ erg cm-3, we can evaluate the size of the broad line region, $`R_{\mathrm{BLR}}7.9\times 10^{17}`$ cm. As an independent check, we have considered the empirical relationship determined by Kaspi et al. (2000) between the size of the broad line region and the luminosity of the thermal continuum at 5100 Å in quasars. Assuming a covering factor of the broad line clouds of 10%, we can estimate the disk luminosity to be $`L_{\mathrm{disk}}4.7\times 10^{45}`$ erg s-1. This value is consistent with the approximate upper limit which can be derived from the broad band spectrum, $`2\times 10^{46}`$ erg s-1. After accounting for a factor of $``$3 difference between a bolometric and a monochromatic disk output, we find that our disk luminosity estimate implies, according to Kaspi et al.’s formula, $`R_{\mathrm{BLR}}5.8\times 10^{17}`$ cm, well consistent, given the uncertainties, with the size we have determined based on the observed $`L_{\mathrm{BLR}}`$ and on the assumed photon density. We finally note that our observed $`L_{\mathrm{BLR}}`$ is about a factor 4 lower than that estimated for this source by Celotti et al. (1997), based on an old measurement of the MgII emission only.

The validity and origin of the spectral dip seen in the IUE spectrum of January 1995 at wavelengths shorter than 1700 Å remain to be established. Assuming it to be real, it could be qualitatively described by an absorption edge or broad trough, and may be identified with neutral hydrogen ionization discontinuity (Lyman limit) at the redshift of the source or with Ly$`\alpha `$ forest blanketing up to a maximum redshift of $``$0.4. Continuum decrements shortward of Ly$`\alpha `$ emission, Lyman limit systems and damped Ly$`\alpha `$ absorption features have been reported in few blazars at redshifts $`0.5\stackrel{<}{}z\stackrel{<}{}1.5`$ (e.g., PKS 0637–752, Cristiani et al. 1993; PKS 0735+178, PKS 2223-052 Courvoisier & Paltani 1992, Lanzetta et al. 1995). Absorption features have recently been reported also in X-ray blazar spectra (Tavecchio et al. 2000). The host galaxy or the halos of the galaxies located in the vicinity of PKS 0537–441 and at similar redshift (projected distances of $``$30 kpc, Heidt et al. 2002) may be responsible for absorption in the bluer part of the UV nuclear spectrum. Using the photoelectric cross-section computed by Rumph et al. (1994) to model the interstellar opacity at extreme UV wavelengths, we estimated that in the case of Lyman continuum absorption the equivalent intrinsic $`N_{\mathrm{HI}}`$ would be about 3 orders of magnitude lower than the Galactic $`N_{\mathrm{HI}}`$ in the direction of the blazar, and therefore its effect on the X-ray spectrum would be undetectable. Alternatively, the FOS G130H spectrum may suggest resemblance with those of Broad Absorption Line quasars (e.g., Hamann & Ferland 1999; Arav et al. 2001), so that, in the lower resolution IUE SWP spectrum, many broad features would appear blended in a unique edge.

Higher signal-to-noise ratio data (ideally HST STIS spectra simultaneously covering the wavelength range 1100-2700 Å) would be necessary to confirm the presence of the feature and accurately model it. The nuclear emission and environmental characteristics of the blazar PKS 0537–441 make it a case study for future $`\gamma `$-ray missions like AGILE and GLAST and for the NGST, respectively.

###### Acknowledgements.

We thank W. Wamsteker and the IUE Observatory staff for their support of this project, C. Morossi for useful comments on the IUE spectral response, C. Imhoff, K. Levay and P. Padovani for assistance with IUE and HST archives, and P. Goudfrooij, M. Massarotti, P. Molaro, and M. Stiavelli for helpful suggestions. This work is partly supported by COFIN 2001/028773, ASI-IR-35. 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.


text:
# Gravitation and cosmology in a brane-universe

## 1 Introduction

The idea that our world may contain hidden extra dimensions is rather old since one can trace this idea, in the modern context of general relativity, back to the beginning of the twentieth century, with the pioneering works of Kaluza and Klein, trying to reinterpret electromagnetism as a geometrical effect from a fifth dimension. The idea of extra-dimensions was revived more recently with the advent of string theory as the most promising avenue for conciling gravity and quantum field theory. In order to get a consistent theory at the quantum level, ten spacetime dimensions are needed in superstring theories (eleven in M-theory), which means that six dimensions must be somehow hidden to four-dimensional observers such as us.

The simplest way to hide extra dimensions is to assume that they are flat, compact with a radius sufficiently small to be unobservable. Consider for example the case of one extra-dimension described by the coordinate $`y`$ and compactified via the identification

$$yy+2\pi R,$$

$`R`$ being the “radius” of the extra-dimension. Any matter field, for example a scalar field, depends on both the ordinary spacetime coordinates $`x^\mu `$ and the extra-coordinate $`y`$. It can be Fourier expanded along the extra-dimension so that

$$\varphi (x^\mu ,y)=\underset{p=\mathrm{}}{\overset{\mathrm{}}{}}e^{ipy/R}\varphi _p(x^\mu ).$$
(1)
The corresponding Fourier modes $`\varphi _p`$ are designated as Kaluza-Klein modes, and each of them can be seen as a four-dimensional scalar field satisfying the four-dimensional Klein-Gordon equation with the effective squared mass

$$M_p^2=m^2+\frac{p^2}{R^2}.$$
(2)
A simple way to identify an extra-dimension would thus be to detect the characteristic spectrum of the Kaluza-Klein modes. To do this one needs enough energy to excite a least the first Kaluza-Klein modes and the non observation of Kaluza-Klein modes can be interpreted as meaning that the size of the extra-dimension is smaller than the inverse of the energy scale probed by the experiment. Present constraints from colliders thus imply

$$R\begin{array}{c}<\hfill \\ \hfill \end{array}1(\mathrm{TeV})^1.$$

Let us now turn to gravity. The natural way to extend Einstein gravity to higher dimensions is to start from the Einstein-Hilbert action defined in a generalized spacetime with, say, $`n`$ extra-dimensions:

$$S_{grav}=d^4xd^ny\frac{R}{2\kappa ^2},$$
(3)
where $`R`$ is the scalar curvature in the $`(4+n)`$-dimensional spacetime. Variation of the action including the matter part leads to the generalized Einstein equations which read

$$G_{AB}R_{AB}\frac{1}{2}Rg_{AB}=\kappa ^2T_{AB}.$$
(4)
This equation has exactly the same form as the familiar one, with the difference that all tensors are now $`(4+n)`$-dimensional tensors.

In the static weak field regime (in a flat $`(4+n)`$-dimensional spacetime) Einstein equations imply as usual the Poisson equation. However, the solution of Poisson’s equation depends on the number of space dimensions, and the general form of the Newtonian potential is

$$\varphi _N(r)\frac{G_{(4+n)}}{r^{n+1}},$$
(5)
where the generalized Newton’s constant $`G_{(4+n)}`$ is proportional to the gravitational coupling $`\kappa ^2`$ introduced above in the Einstein equations (4).

This means that, a priori, the presence of extra-dimensions implies that gravity is modified. The simplest way to recover the familiar gravity law is once more to compactify the extra-dimensions. The resulting gravity is

* the $`(4+n)`$ dimensional gravity on scales smaller than the radius $`R`$ of compactification (assumed here to be the same in all extra-dimensions for simplicity)
* the usual $`4`$-dimensional gravity on scales much larger than $`R`$, with the Newton’s constant given by

$$G_{(4)}G_{(4+n)}/R^n,$$
(6)
or, equivalently, expressed in terms of the Planck mass,

$$M_{(4)}^2M_{(4+n)}^{2+n}R^n.$$
(7)

This result can be understood is the following way. In a compactified space, the gravitational field induced by a point mass $`m`$ can be computed by unwrapping the extra-space and by summing the contributions of all the images of the true mass $`m`$. At small distances with respect to $`R`$, the influence of the image masses can be ignored and one gets $`(4+n)`$ dimensional gravity. By contrast, on scales much larger than $`R`$, all image masses contribute to the gravitational field and they can be assimilated to a continuous massive “line” with constant “linear” mass density. Applying then Gauss’ law to a cylinder surrounding the massive line yields the usual gravitational force with the above gravitational coupling.

As a consequence, like in particle physics, an upper constraint on the compactification radius can be deduced from the absence of any observed deviation from ordinary Newton’s law. The present experimental constraints yield (see e.g. )

$$R\begin{array}{c}<\hfill \\ \hfill \end{array}0.2\mathrm{mm}.$$
(8)
The latest developments in the models with extra-dimensions come from the realization that the observational constraint on the size of extra-dimensions from gravity experiments is much weaker than that from accelerator experiments. This suggests the idea to decouple the extra-dimensions “felt” by ordinary particles from the extra-dimensions “felt” by gravity. Concretely, this can be realized by invoking a mechanism that confines fields of the particle physics Standard Model to a subspace with three spatial dimensions, called three-brane, within a higher dimensional space where gravity lives.

The purpose of this review, far from being exhaustive, is to present the basic results concerning gravity and cosmology in the brane scenarios where the self-gravity of the brane is taken into account, and to illustrate some more advanced aspects like cosmological perturbations or brane collisions. Complementary information can be found in two recent reviews, one by R. Maartens  and the other by V. Rubakov , the latter more focused on the particle physics aspects.

## 2 Braneworld models

The braneworld scenarios have attracted much attention only recently but one can find in the literature a few precursor works  considering our four-dimensional universe as a subspace of a larger spacetime. A wider interest in braneworlds has developed when this idea has emerged in the context of superstring theories and M-theory. An important step is the Horava-Witten supergravity , which is supposed to describe the effective low energy theory in the strong coupling limit of heterotic $`E_8\times E_8`$ superstrings. This theory is based on an eleven-dimensional spacetime with an orbifold $`S_1/Z_2`$ eleventh dimension, with 11-dimensional supergravity in the bulk and a gauge group $`E_8`$ on each of the 10-dimensional boundaries corresponding to the worldsheets of 9-branes located at the two fixed points along the eleventh dimension. After compactification of six dimensions, one finds a five-dimensional spacetime with two four-dimensional boundaries where matter is supposed to be localized.

At the phenomenological level, Arkani-Hamed, Dimopoulos and Dvali (ADD)  then suggested the more radical step to assume that the fundamental Planck mass is of the order of the TeV so as to solve the famous hierarchy problem in particle physics, i.e. why there are so many orders of magnitude between the electroweak scale and the Planck scale. In these models the observed Planck scale seems huge simply because the volume of the extra dimensions is large, according to the formula (7). The ADD proposal has had a tremendous impact, especially in the particle physics community.

In the general relativity and cosmology communities, more interest was suscitated by the later proposal of Randall and Sundrum . By contrast with the ADD models, their specificities are the following:

* there is only one extra-dimension
* the bulk spacetime is not flat but curved: it is a portion of Anti-de Sitter (AdS) with a negative cosmological constant

$$\mathrm{\Lambda }\frac{6}{\mathrm{}^2}6\mu ^2$$
(9)
where $`\mathrm{}`$ has the dimension of length, and $`\mu `$ the dimension of mass.
* there is a tension, $`\sigma `$, in the brane(s), which is (are) supposed to be $`Z_2`$-symmetric like in the Horava-Witten model.

The metric can then be written in the form

$$ds^2=a^2(y)\eta _{\mu \nu }dx^\mu dx^\nu +dy^2,$$
(10)
where $`\eta _{\mu \nu }`$ is the usual Minkowski metric and the warping factor is given by

$$a(y)=e^{|y|/\mathrm{}}.$$
(11)
There are in fact two models due to Randall and Sundrum, with essentially the same framework but which differ in the rôle assigned to the positive tension brane:

* RS1: two branes are bounding the AdS portion, one positive tension brane at $`y=0`$ and one negative tension brane, the latter corresponding to our accessible world . This model suggests a solution to the hierarchy problem, by showing that TeV energy scales on the hidden brane (the TeV brane) correspond to $`M_P`$ energy scales in our brane (the Planck brane), due to the exponential warping factor.
* RS2: in this model , our world corresponds to the positive tension brane which is located at $`y=0`$. The negative tension brane is now facultative. The goal of this model is not to solve the hierarchy problem, but to show that an infinite extra dimension can lead to usual four-dimensional gravity, as explained below.

The tension of the branes is not a free parameter for the above setup to be valid. They must be fine-tuned with the AdS cosmological constant so as to satisfy the condition

$$\frac{\kappa ^2}{6}|\sigma |=\frac{1}{\mathrm{}}.$$
(12)
From now on, I will consider only the second model RS2 and show how ordinary gravity is approximately recovered. In order to study weak gravity, the usual method is to consider tensor-like linear perturbations of the metric. Denoting these fluctuations $`h_{AB}`$ so that

$$g_{AB}=\overline{g}_{AB}+h_{AB},$$
(13)
and imposing the gauge requirements $`h_{Ay}=0`$, $`h_{\mu ,\nu }^\nu =0`$ and $`h_\mu ^\mu =0`$, the linearized Einstein equations yield the following wave equation for the gravitons

$$\left[a^2\mathrm{}^{(4)}+_y^2\frac{4}{\mathrm{}^2}+\frac{4}{\mathrm{}}\delta (y)\right]h_{\mu \nu }=0,$$
(14)
where the delta function takes into account the presence of the brane. This equation is separable and the general solution can be written as the superposition of solutions of the form

$$h_{\mu \nu }(x^\lambda ,y)=u_m(y)e^{ik_\lambda x^\lambda }ϵ_{\mu \nu },$$
(15)
where $`m`$ (satisfying $`k_\lambda k^\lambda =m^2`$) can be interpreted as the four-dimensional mass and $`u_m(y)`$ satisfies an ordinary differential equation, which is deduced from (14) by replacing the d’Alembertian operator with $`m^2`$. Following Randall and Sundrum, it is convenient to rewrite this equation in a Schrödinger-like form,

$$\frac{d^2\psi _m}{dz^2}+V(z)\psi _m=m^2\psi _m$$
(16)
where $`\psi _m=a^{1/2}u_m`$ and $`z=sgn(y)\mathrm{}(\mathrm{exp}(|y|/\mathrm{})1)`$. The potential $`V(z)`$ is “volcano”–shaped, its expression being given by

$$V(z)=\frac{15}{4(|z|+\mathrm{})^2}\frac{3}{\mathrm{}}\delta (z).$$
(17)
The delta function part of the potential leads to the existence of a zero mode, with the functional dependence

$$u_ma^2,$$

which is (exponentionally) localized near the brane and which reproduces the usual four-dimensional graviton, the four-dimensional gravitational coupling being given by

$$8\pi G_{(4)}=\kappa ^2/\mathrm{}.$$
(18)
In addition to this zero mode, there is a whole continuum of massive graviton modes, which induce some corrections to the usual gravitational law, although significant only on scales of the order of the AdS lengthscale $`\mathrm{}`$ and below. The resulting gravitational potential is of the form

$$V(r)=\frac{G_{(4)}}{r}\left(1+\alpha \frac{\mathrm{}^2}{r^2}\right).$$
(19)
The coefficient $`\alpha =1`$, given initially by RS, was corrected to $`\alpha =2/3`$ by a more detailed analysis , which considered explicitely the coupling of graviton to matter in the brane.

Finally, let us mention that a rewriting of the Einstein equations, in the Randall-Sundrum type models, leads to effective four-dimensional Einstein equations, which can be written in the form

$${}_{}{}^{(4)}G_{\mu \nu }^{}=8\pi G_{(4)}\tau _{\mu \nu }+\kappa ^4\mathrm{\Pi }_{\mu \nu }E_{\mu \nu }.$$
(20)
where $`\tau _{\mu \nu }`$ is the brane energy-momentum tensor (not including the tension $`\sigma `$), $`\mathrm{\Pi }_{\mu \nu }`$ is quadratic in the brane energy momentum tensor,

$$\mathrm{\Pi }_{\mu \nu }=\frac{1}{4}\tau _{\mu \sigma }\tau _\nu ^\sigma +\frac{1}{12}\tau \tau _{\mu \nu }+\frac{1}{8}g_{\mu \nu }\left(\tau _{\sigma \rho }\tau ^{\sigma \rho }\frac{1}{3}\tau ^2\right).$$
(21)
and $`E_{\mu \nu }`$ is the projection of the five-dimensional Weyl tensor

$$E_{\mu \nu }={}_{}{}^{(5)}C_{BCD}^{A}n_An^Cg_\mu ^Bg_\nu ^D,$$
(22)
$`n^A`$ being the unit vector normal to the brane. Although very nice, one must be aware that the above equation is only a rewriting of the five-dimensional Einstein’s equations using the junction conditions, and in practical problems, the full system remains to be solved. In particular one must be careful with the interpretation of the gravitational coupling to brane matter, even in the linear case, because $`E_{\mu \nu }`$ will in general depend on the matter $`\tau _{\mu \nu }`$.

In a two-brane model, in contrast with the single brane model, what is obtained is Brans-Dicke type gravity with the radion, i.e. the interbrane separation playing the rôle of the Brans-Dicke scalar field . The model RS1 leads to a Brans-Dicke gravity which is incompatible with observations: this model can be saved only by introducing a more complicated setting, for example a scalar field in the bulk with a potential and couplings to the branes, which provides an stabilization mechanism for the radion .

## 3 Homogeneous cosmology in a brane-universe

Let us now turn to cosmology. The main motivation for exploring cosmology in models with extra-dimensions is that the potentially new effects could arise significantly only at very high energies, i.e. in the very early universe, and leave some relic imprints which could be tested today via cosmological observations. Before discussing the potentially rich but very difficult question of cosmological perturbations in the next section, one must first describe homogeneous cosmology, following  and  (see also ).

Let us thus consider a five-dimensional spacetime with three-dimensional isotropy and homogeneity, which contains a three-brane representing our universe. It is convenient, but not necessary, to work in a Gaussian normal coordinate system based on our brane-universe. Due to the spacetime symmetries, the metric is then of the form

$$ds^2=n(t,y)^2dt^2+a(t,y)^2\delta _{ij}dx^idx^j+dy^2,$$
(23)
where we have assumed that our brane-universe is spatially flat (but this can be generalized very easily to hyperbolic or elliptic spaces). In these coordinates, our brane-universe is always located at $`y=0`$.

The energy-momentum tensor can be decomposed into a bulk energy-momentum tensor and a brane energy-momentum tensor, the latter being of the form

$$T_B^A=S_B^A\delta (y)=\{\rho _b,p_b,p_b,p_b,0\}\delta (y),$$
(24)
where the delta function expresses the confinement of matter in the brane. $`\rho _b`$ and $`P_b`$ are respectively the total energy density and pressure in the brane and depend only on time. For simplicity, we neglect the bulk energy-momentum tensor but allow for the presence of a cosmological constant in the bulk, $`\mathrm{\Lambda }`$, so that the five-dimensional Einstein equations read

$$G_{AB}+\mathrm{\Lambda }g_{AB}=\kappa ^2T_{AB}.$$
(25)
Because of the distributional nature of the energy-momentum tensor, one way to solve the Einstein equations is to solve them first in the bulk and then apply the junction conditions  for the metric at $`y=0`$. According to the junction conditions, the metric must be continuous and the jump of the extrinsic curvature tensor $`K_{AB}`$ (related to the derivatives of the metric with respect to $`y`$) depends on the distributional energy-momentum tensor,

$$\left[K_B^AK\delta _B^A\right]=\kappa ^2S_B^A,$$
(26)
where the brackets here denote the jump at the brane, i.e. $`[Q]=Q_{\{y=0^+\}}Q_{\{y=0^{}\}}`$, and the extrinsic curvature tensor is defined by

$$K_{AB}=h_A^C_Cn_B,$$
(27)
$`n^A`$ being the unit vector normal to the brane. As before, one can add the extra assumption that the brane is mirror symmetric so that the jump in the extrinsic curvature is twice its value on one side (see  for references where this is not assumed). Substituting the ansatz metric (23) in (26), one ends up with the two junction conditions:

$$\left(\frac{n^{}}{n}\right)_{0^+}=\frac{\kappa ^2}{6}\left(3p_b+2\rho _b\right),\left(\frac{a^{}}{a}\right)_{0^+}=\frac{\kappa ^2}{6}\rho _b.$$
(28)
Going back to the bulk Einstein equations (their explicit form can be found in e.g. ), one can solve the $`(ty)`$ component to get

$$\dot{a}(t,y)=\alpha (t)n(t,y),$$
(29)
and the integration of the component $`(tt)`$ with respect to $`y`$ and of the component $`(yy)`$ with respect to time, yields the first integral

$$(aa^{})^2\alpha ^2a^2+\frac{\mathrm{\Lambda }}{6}a^4+𝒞=0,$$
(30)
where $`𝒞`$ is an integration constant. When one evaluates this first integral at $`y=0`$, i.e. in our brane-universe, substituting the junction conditions given above in (28), one ends up with the following equation

$$H_0^2\frac{\dot{a}_0^2}{a_0^2}=\frac{\kappa ^4}{36}\rho _b^2+\frac{\mathrm{\Lambda }}{6}+\frac{𝒞}{a^4}.$$
(31)
where the subscript ‘$`0`$’ means evaluation at $`y=0`$. This equation is analogous to the (first) Friedmann equation, since it relates the Hubble parameter to the energy density, but it is different from the usual Friedmann equation \[$`H^2=(8\pi G/3)\rho `$\]. Its most remarkable feature is that the energy density of the brane enters quadratically on the right hand side in contrast with the standard four-dimensional Friedmann equation where the energy density enters linearly. As for the energy conservation equation it is unchanged in this five-dimensional setup and still reads

$$\dot{\rho }_b+3H(\rho _b+p_b)=0.$$
(32)
In the simplest case where $`\mathrm{\Lambda }=0`$ and $`𝒞=0`$, one can easily solve the above cosmological equations for a perfect fluid with an equation of state $`p_b=w\rho _b`$ and $`w`$ constant. One finds that the evolution of the scale factor is given by

$$a_0(t)t^{\frac{1}{3(1+w)}}.$$
(33)
In the most interesting cases for cosmology, radiation and pressureless matter, one finds respectively $`at^{1/4}`$ (instead of the usual $`at^{1/2}`$) and $`at^{1/3}`$ (instead of $`at^{2/3}`$). Such behaviour is problematic because it cannot be reconciled with nucleosynthesis. Indeed, the nucleosynthesis scenario depends crucially on both the microphysical reaction rates and the expansion rate of the universe. And changing in a drastic way the evolution of the scale factor between nucleosynthesis and now modifies dramatically the predictions for the light element abundances.

The above Friedmann law with the $`\rho _b^2`$ term, but without the bulk cosmological constant (and without the $`𝒞`$ term) was first derived in , just before Randall and Sundrum proposed their models. In fact, the unusual Friedmann law can be related to a gravity which should be five-dimensional rather than four-dimensional. With the obtention in RS2 of a five-dimensional model yielding a four-dimensional gravity, one could expect that the corresponding cosmology should be compatible with the usual cosmology . In fact, it is clear from (31) that a Minkowski brane with a tension, as in the RS2 model, requires the presence of a negative cosmological constant in the bulk to compensate the squared tension term and get $`H=0`$.

If one wants to go beyond a Minkowski geometry and consider non trivial cosmology in the brane, one must then assume that the total energy density in the brane, $`\rho _b`$, consists of two parts,

$$\rho _b=\sigma +\rho ,$$
(34)
the tension $`\sigma `$, constant in time, and the usual cosmological energy density $`\rho `$. Substituting this decomposition into (31), one obtains

$$H^2=\left(\frac{\kappa ^4}{36}\sigma ^2\mu ^2\right)+\frac{\kappa ^4}{18}\sigma \rho +\frac{\kappa ^4}{36}\rho ^2+\frac{𝒞}{a^4}.$$
(35)
If one fine-tunes the brane tension and the bulk cosmological cosmological constant as in (12), the first term on the right hand side vanishes. The second term then becomes the dominant term if $`\rho `$ is small enough and one thus recovers the usual Friedmann equation at low energy, with the identification

$$8\pi G=\frac{\kappa ^4}{6}\sigma ,$$
(36)
which is exactly the relation obtained in RS2 by combining (12) and (18).

The third term on the right hand side, quadratic in the energy density, provides a high-energy correction to the Friedmann equation which becomes significant when the value of the energy density approaches the value of the tension $`\sigma `$ and dominates at higher energy densities. In the very high energy regime, $`\rho \sigma `$, one thus recovers the unconventional behaviour analysed before since the bulk cosmological constant becomes negligible. It is in fact not difficult to obtain explicit solutions for the scale factor, which interpolate between the low energy regime and the high energy regime.

Finally, the last term on the right hand side behaves like radiation and arises from the integration constant $`𝒞`$. This constant $`𝒞`$ is quite analogous to the Schwarzschild mass and it is related to the bulk Weyl tensor, which vanishes when $`𝒞=0`$. In a cosmological context, this term is constrained to be small enough at the time of nucleosynthesis in order to satisfy the constraints on the number of extra light degrees of freedom. In the matter era, this term then redshifts quickly and would be in principle negligible today.

In the present section, we have so far considered only the metric in the brane. The metric outside the brane can be also determined explictly . In the special case $`𝒞=0`$, the metric has a much simpler form and its components are given by

$`a(t,y)`$ $`=`$ $`a_0(t)\left(\mathrm{cosh}\mu y\eta \mathrm{sinh}\mu |y|\right)`$ (37)
$`n(t,y)`$ $`=`$ $`\mathrm{cosh}\mu y\stackrel{~}{\eta }\mathrm{sinh}\mu |y|`$ (38)
where

$$\eta =1+\frac{\rho }{\sigma },\stackrel{~}{\eta }=\eta +\frac{\dot{\eta }}{H_0}$$
(39)
and we have chosen the time $`t`$ corresponding to the cosmic time in the brane. In the RS2 limit, $`\rho =0`$, i.e. $`\rho _b=\sigma `$, which implies $`\eta =\stackrel{~}{\eta }=1`$ and one recovers $`a(t,y)=a_0\mathrm{exp}(\mu |y|)`$.

In summary, we have obtained a cosmological model, based on a braneworld scenario, which appears to be compatible with current observations a low enough energies. Let us now quantify the constraints on the parameters of the model in order to ensure this compatibility with observations. As mentioned above an essential constraint comes from nucleosynthesis: the evolution of the universe since nucleosynthesis must be approximately the same as in usual cosmology. This is the case if the energy scale associated with the tension is higher than the nucleosynthesis energy scale, i.e.

$$M_c\sigma ^{1/4}\begin{array}{c}>\hfill \\ \hfill \end{array}1\mathrm{MeV}.$$
(40)
Combining this with (36) this implies for the fundamental mass scale (defined by $`\kappa ^2=M^3`$)

$$M\begin{array}{c}>\hfill \\ \hfill \end{array}10^4\mathrm{GeV}.$$
(41)
There is however another constraint, which is not of cosmological nature: the requirement to recover ordinary gravity down to scales of the submillimeter order. This implies

$$\mathrm{}\begin{array}{c}<\hfill \\ \hfill \end{array}10^1\mathrm{mm},$$
(42)
which yields the constraint

$$M\begin{array}{c}>\hfill \\ \hfill \end{array}10^8\mathrm{GeV}.$$
(43)
Therefore the most stringent constraint comes, not from cosmology, but from gravity experiments in this particular model. So far, we have thus been able to build a model, which reproduces all qualitative and quantitative features of ordinary cosmology in the domains that have been tested by observations. The obvious next question is whether this will still hold for a more realistic cosmology that includes perturbations from homogeneity, and more interestingly, whether brane cosmology is capable of providing predictions that deviate from usual cosmology and which might tested in the future. This is still an open question today.

## 4 Brane cosmological perturbations

Endowed with a viable homogeneous scenario, one would like to explore the much richer domain of cosmological perturbations and investigate whether brane cosmology leads to new effects that could be tested in the forthcoming cosmological observations, in particular of the anisotropies of the Cosmic Microwave Background.

Brane cosmological perturbations is a difficult subject and although there are now many published works on this question (see e.g. ), no observational signature has yet been predicted. Below I will summarize some results concerning two differents aspects of perturbations. The first aspect deals with the evolution of scalar type perturbations on the brane, the second aspect with the production of gravitational waves from quantum fluctuations during a de Sitter phase in the brane.

Let us first discuss scalar type cosmological perturbations in brane cosmology. Choosing a GN coordinate system the “scalarly” perturbed metric can be written

$$ds^2=n^2(1+2A)dt^2+2n^2_iBdtdx^i+a^2\left[(1+2C)\delta _{ij}+2_i_jE\right]dx^idx^j+dy^2,$$
(44)
where the perturbations turn out to coincide exactly with the standard scalar cosmological perturbations since we are in the GN gauge. One can find other gauge choices in the literature. Using the compact notation $`h_\alpha =\{A,B,C,E\}`$ ($`\alpha =1,\mathrm{},4`$), the linearized Einstein equations

$$\delta G_{AB}+\mathrm{\Lambda }\delta g_{AB}=\kappa ^2\delta T_{AB}$$
(45)
yield, in the bulk, expressions of the form

$`\delta G_{00}^{(5)}`$ $`=`$ $`\delta G_{00}^{st}+[h_\alpha ,h_\alpha ^{},h_\alpha ^{\prime \prime }]=\mathrm{\Lambda }\delta g_{00}`$ (46)
$`\delta G_{ij}^{(5)}`$ $`=`$ $`\delta G_{ij}^{st}+[h_\alpha ,h_\alpha ^{},h_\alpha ^{\prime \prime }]=\mathrm{\Lambda }\delta g_{ij}`$ (47)
$`\delta G_{0i}^{(5)}`$ $`=`$ $`\delta G_{0i}^{st}+[h_\alpha ,h_\alpha ^{},h_\alpha ^{\prime \prime }]=\mathrm{\Lambda }\delta g_{0i}`$ (48)
$`\delta G_{05}^{(5)}`$ $`=`$ $`[h_\alpha ,h_\alpha ^{}]=0`$ (49)
$`\delta G_{5i}^{(5)}`$ $`=`$ $`[h_\alpha ,h_\alpha ^{}]=0`$ (50)
$`\delta G_{55}^{(5)}`$ $`=`$ $`[h_\alpha ^{},h_\alpha ^{\prime \prime }]=0`$ (51)
where the brackets represent linear combinations of the perturbations and their derivatives. Brane matter enters only in the junction conditions, which at the linear level relate the first derivatives (with respect to $`y`$) of the metric perturbations $`h_\alpha ^{}`$ to brane matter perturbations $`\delta \rho `$, $`\delta P`$, $`v`$, $`\pi `$. One can then substitute these relations back into the perturbed Einstein equations. $`\delta G_{05}^{(5)}=0`$ then yields the usual perturbed energy conservation equation, whereas $`\delta G_{i5}^{(5)}=0`$ yields the perturbed Euler equation. The other equations yield equations of motion for the perturbations where one recognizes the usual equations of motion in ordinary cosmology, but with two types of corrections:

* modification of the homogeneous background coefficients due to the additional terms in the Friedmann equation. These corrections are negligible in the low energy regime $`\rho \sigma `$. For long wavelength (larger than the Hubble scale) perturbations, one can thus obtain a transfer coefficient, $`T=5/6`$, characterizing the high/low energy transition, i.e.

$$\mathrm{\Phi }_{\rho \sigma }=\frac{5}{6}\mathrm{\Phi }_{\rho \sigma }.$$
(52)
* presence of source terms in the equations. These terms come from the bulk perturbations and cannot be determined solely from the evolution inside the brane. To determine them, one must solve the full problem in the bulk (which also means to specify some initial conditions in the bulk). From the four-dimensial point of view, these terms from the fifth dimension appear like external source terms and their impact is formally similar to that of “active seeds”, which have been studied in the context of topological defects.

Let us turn now to another facet of the brane cosmological perturbations: their origin. In standard cosmology, the main mechanism for producing the cosmological perturbations is inflation. One can thus try to generalize this mechanim to the context of brane cosmology. Brane inflation generated by a scalar field confined to the brane has been investigated in . The spectrum of gravitational waves generated in such a scenario is however more subtle to compute because gravitational waves have an extension in the fifth dimension. It has been first computed in  and confirmed (and extended) in a different approach .

To compute the production of gravitational waves, one can approximate slow-roll brane inflation by a succession of de Sitter phases. The metric for a de Sitter brane (see also ) corresponds to a particular case of (38) with $`\eta =\stackrel{~}{\eta }`$ and can be written as

$$a(t,y)=a_0(t)𝒜(y),n=𝒜(y),$$
(53)
with

$$𝒜(y)=\mathrm{cosh}\mu y\left(1+\frac{\rho }{\sigma }\right)\mathrm{sinh}\mu |y|.$$
(54)
The gravitational waves appear in a perturbed metric of the form

$$ds^2=n^2dt^2+a^2\left[\delta _{ij}+E_{ij}^{TT}\right]dx^idx^j+dy^2,$$
(55)
where the ‘TT’ stands for transverse traceless. Decomposing $`E_{ij}^{TT}`$ in Fourier modes of the form

$$E_{ij}=Ee^{i\stackrel{}{k}.\stackrel{}{x}}e_{ij},$$
(56)
one gets a wave equation, which reads

$$\ddot{E}+3H_0\dot{E}+\frac{k^2}{a_o^2}E=𝒜^2E^{\prime \prime }+4𝒜𝒜^{}E^{}.$$
(57)
This equation is separable, and one can look for solutions $`E=\phi _m(t)_m(y)`$, where the time-dependent part must satisfy

$$\ddot{\phi }_m+3H_0\dot{\phi }_m+\left[m^2+\frac{k^2}{a_0^2}\right]\phi _m=0,$$
(58)
and the $`y`$-dependent part satisfies

$$_m^{\prime \prime }+4\frac{𝒜^{}}{𝒜}_m^{}+\frac{m^2}{𝒜^2}_m=0.$$
(59)
Like in the Minkowski case, the latter equation can be reformulated as a Schroedinger type equation,

$$\frac{d^2\mathrm{\Psi }_m}{dz^2}V(z)\mathrm{\Psi }_m=m^2\mathrm{\Psi }_m,$$
(60)
after introducing the conformal coordinate $`z=𝑑y/𝒜(y)`$ and defining $`\mathrm{\Psi }_m𝒜^{3/2}_m`$. The potential is given by

$$V(z)=\frac{15H_0^2}{4\mathrm{sinh}^2(H_0z)}+\frac{9}{4}H_0^23\mu \left[1+\frac{\rho }{\sigma }\right]\delta (zz_\mathrm{b}).$$
(61)
The non-zero value of the Hubble parameter signals the presence of a gap between the zero mode and the continuum of Kaluza-Klein modes, as noticed earlier by .

The zero mode corresponds simply to

$$_0=C_1\sqrt{\mu }F\left(H_0/\mu \right),$$
(62)
where, imposing the normalization $`2_{z_\mathrm{b}}^{\mathrm{}}|\mathrm{\Psi }_0^2|𝑑z=1`$, the constant $`C_1`$ has been expressed in terms of $`H_0`$ via the function

$$F\left(x\right)=\left\{\sqrt{1+x^2}x^2\mathrm{ln}\left[\frac{1}{x}+\sqrt{1+\frac{1}{x^2}}\right]\right\}^{1/2}.$$
(63)
Asymptotically, $`F1`$ at low energies, i.e. $`H_0\mu `$, and $`F\sqrt{3H_0/(2\mu )}`$ at high energies, i.e. $`H_0\mu `$. One can then evaluate the vacuum quantum fluctuations of the zero mode by using the standard canonical quantization. To do this explicitly, one writes the five-dimensional action for gravity at second order in the perturbations. Keeping only the zero mode and integrating over the fifth dimension, one obtains

$$S_\mathrm{g}=\frac{1}{8\kappa ^2}\underset{+,\times }{}𝑑\eta d^3\stackrel{}{k}a_o^2\left[\left(\frac{d\phi _o}{d\eta }\right)^2+k^2\phi _{o}^{}{}_{}{}^{2}\right],$$
(64)
This has the standard form for a massless graviton in four-dimensional cosmology, apart from the overall factor $`1/8\kappa ^2`$ instead of $`1/8\kappa _4^2`$. It follows that quantum fluctuations in each polarization, $`\phi _o`$, have an amplitude of $`2\kappa (H_o/2\pi )`$ on super-horizon scales. Quantum fluctuations on the brane at $`y=0`$, where $`E_o=C_1\phi _0`$, thus have the typical amplitude

$$\frac{1}{2\kappa _4}\delta E_{\mathrm{brane}}=\left(\frac{H_0}{2\pi }\right)F(H_0/\mu )$$
(65)
At low energies, $`F=1`$ and one recovers exactly the usual four-dimensional result but at higher energies the multiplicative factor $`F`$ provides an enhancement of the gravitational wave spectrum amplitude with respect to the four-dimensional result. However, comparing this with the amplitude for the scalar spectrum obtained in , one finds that, at high energies ($`\rho \sigma `$), the tensor over scalar ratio is in fact suppressed with respect to the four-dimensional ratio. An open question is how the gravitational waves will evolve during the subsequent cosmological phases, the radiation and matter eras.

## 5 Collisions of branes

The last topic I would like to discuss is of interest for scenarios with several branes which are allowed to collide. So far, I have focused on cosmology for a single brane embedded in a five-dimensional AdS spacetime. For homogeneous cosmology, if one assumes the bulk to be empty, then the derivation summarized above proves that the bulk and the other branes it might contain can affect our brane-universe only via the constant $`𝒞`$ of the Weyl radiation term, where $`𝒞`$ is a constant in time. This property can be understood, more formally, as a generalized Birkhoff theorem .

Another brane can however have a dramatic influence when it collides with the initial brane. This possibility, which could provide a new interpretation of the Big-Bang in our brane-universe, has raised some interest recently, in particular the ekpyrotic scenario  based on the five-dimensional reduction of Horava-Witten model , but other, simpler, models have also been proposed .

With K. Maeda and D. Wands , I have recently given a general analysis of the collision of n-branes in a $`(2+n)`$-dimensional empty spacetime with $`n`$-dimensional isotropy and homogeneity, i.e. branes separated by patches of Sch-AdS spacetimes (allowing for different Schwarschild-type mass and cosmological constant in each region), with the metric

$$ds^2=f(R)dT^2+\frac{dR^2}{f(R)}+R^2d\mathrm{\Omega }_n^2,$$
(66)
where the ‘orthogonal’ metric $`d\mathrm{\Omega }_n^2`$ does not depend on either $`T`$ or $`R`$. The well-known case of a Schwarzschild-(anti)-de Sitter spacetime corresponds to $`f(R)=k(𝒞/R^{n1})(R/\mathrm{})^2`$.

Contrarily to the coordinates of the previous section, a brane is no longer at rest in this coordinate system. It can be described by its trajectory $`(T(\tau ),R(\tau ))`$, where $`\tau `$ is the proper time. An alternative way  to obtain the generalized Friedmann equation (31) is simply to write the junction conditions at the location of the moving brane, with the $`Z_2`$ symmetry assumption, by noting that the brane coordinate $`R`$ can be reinterpreted as the scale factor of the induced metric, as is clear from the metric (66). It can also been shown explicitly that the expression for the metric (23) given above in GN coordinates can indeed be deduced from (66) by an appropriate change of coordinates .

To analyse the collision, it is very convenient to introduce an angle $`\alpha `$, which characterizes the motion of the brane with respect to the coordinate system (23), defined by

$$\alpha =\mathrm{sinh}^1(ϵ\dot{R}/\sqrt{f}),$$
(67)
where $`ϵ=+1`$ if $`R`$ decreases from “left” to “right”, $`ϵ=1`$ otherwise. Considering a collision involving a total number of $`N`$ branes, both ingoing and outgoing, thus separated by $`N`$ spacetime regions

one can label alternately branes and regions by integers, starting from the leftmost ingoing brane and going anticlockwise around the point of collision (see Figure). The branes will thus be denoted by odd integers, $`2k1`$ ($`1kN`$), and the regions by even integers, $`2k`$ ($`1kN`$). Let us introduce, as before, the angle $`\alpha _{2k1|2k}`$ which characterizes the motion of the brane $`_{2k1}`$ with respect to the region $`_{2k}`$, and which is defined by

$$\mathrm{sinh}\alpha _{2k1|2k}=\frac{ϵ_{2k}\dot{R}_{2k1}}{\sqrt{f_{2k}}}.$$
(68)
Conversely, the motion of the region $`_{2k}`$ with respect to the brane by the Lorentz angle $`\alpha _{2k|2k1}=\alpha _{2k1|2k}`$. It can be shown that the junction conditions for the branes can be written in the form

$$\stackrel{~}{\rho }_{2k1}\pm \frac{\kappa ^2}{n}\rho _{2k1}R=ϵ_{2k}\sqrt{f_{2k}}\mathrm{exp}(\pm \alpha _{2k1|2k})ϵ_{2k2}\sqrt{f_{2k2}}\mathrm{exp}(\alpha _{2k2|2k1}),$$
(69)
with the plus sign for ingoing branes ($`1kN_{in}`$), the minus sign for outgoing branes ($`N_{in}+1kN`$). An outgoing positive energy density brane thus has the same sign as an ingoing negative energy density brane.

The advantage of this formalism becomes obvious when one writes the geometrical consistency relation that expresses the matching of all branes and spacetime regions around the collision point. In terms of the angles defined above, it reads simply

$$\underset{i=1}{\overset{2N}{}}\alpha _{i|i+1}=0.$$
(70)
Moreover, introducing the generalized angles

$$\alpha _{j|j^{}}=\underset{i=j}{\overset{j^{}1}{}}\alpha _{i|i+1},$$
(71)
if $`j<j^{}`$, and $`\alpha _{j^{}|j}=\alpha _{j|j^{}}`$, the sum rule for angles (70) combined with the junction conditions (69) leads to the laws of energy conservation and momentum conservation. The energy conservation law reads

$$\underset{k=1}{\overset{N}{}}\stackrel{~}{\rho }_{2k1}\gamma _{j|2k1}=0,$$
(72)
where $`\gamma _{j|j^{}}\mathrm{cosh}\alpha _{j|j^{}}`$ corresponds to the Lorentz factor between the brane/region $`j`$ and the brane/region $`j^{}`$ and can be obtained, if $`j`$ and $`j^{}`$ are not adjacent, by combining all intermediary Lorentz factors (this is simply using the velocity addition rule of special relativity), or the relative angle formula (71). The index $`j`$ corresponds to the reference frame with respect to which the conservation rule is written. Similarly, the momentum conservation law in the $`j`$-th reference frame can be expressed in the form

$$\underset{k=1}{\overset{N}{}}\stackrel{~}{\rho }_{2k1}\gamma _{2k1|j}\beta _{2k1|j}=0,$$
(73)
with $`\gamma _{j|j^{}}\beta _{j|j^{}}\mathrm{sinh}\alpha _{j|j^{}}`$. One thus obtains, just from geometrical considerations, conservation laws relating the brane energies densities and velocities before and after the collision point. Our results apply to any collision of branes in vacuum, with the appropriate symmetries of homogeneity and isotropy. An interesting development would be to extend the analysis to branes with small perturbations and investigate whether one can find scenarios which can produce quasi-scale invariant adiabatic spectra, as seems required by current observations.

Acknowledgements

I would like to thank the organizers of the 11th Workshop on General Relativity and Gravitation (Waseda University, Tokyo, Japan) for a very interesting meeting. I would also like to acknowledge the financial support of the Yamada Science Foundation for my visit to Japan.