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# Damage along an ion track in diamond: a computer simulation

## I  Introduction

Carbon can bond in different hybridization forms, including diamond-like ($`sp^3`$) and graphite-like ($`sp^2`$), resulting in C based materials with extremely different physical and chemical properties. After equilibrium conditions are achieved, disrupted $`sp^3`$ bonds may reconstruct as the more stable $`sp^2`$ bonds. The passage of swift ions through matter causes severe bond breakage, which is generally referred to as a “thermal-spike” that accompanies the stopping of the ion in matter. For the case of diamond, the local bond disruption of the $`sp^3`$ bonds, and subsequent reconstruction upon equilibration, may result in the formation of an $`sp^2`$ rich region along the ion-track. Indeed, the passage of MeV or GeV heavy ions through diamond-like ($`sp^3`$ rich) layers has been shown by high resolution AFM and STM scans to result in local graphitization waiblinger . This is evidenced by the formation of protrusions at the ion-impact points (swelling) and by the formation of electrically conductive channels. Both these factors indicate that the preferred $`sp^2`$ bonding has occurred along the pathways of the ions, in the otherwise $`sp^3`$ rich material hoffsass . The width of the transformed material, due to the impact of GeV Au ions, has been deduced from the data an was found to be of the order of 85 nm. Fig. 1 illustrates the material transformation (density and electrical conductivity) measured by atomic force and scanning tunneling microscopy.

The damage inflicted on diamond by sub-MeV ion-implantation is known to result in electrical conductive regions along the ion track and around the stopping points of the ions dresselhaus . The nature of these conductive regions, which have been shown to give rise to hopping conductivity, is controversial. Prins postulates that they mainly contain a mixture of vacancies and interstitial C atoms which eventually collapse to from vacancy clusters (’vacloids’) prins . On the other hand, Prawer and Kalish have concluded, based on measurements of the dependence of the conductivity of damaged diamond on ion-damage-implantation dose that the ion-affected diamond is highly conductive due to the formation of graphite-like regions along the ion-tracks prawerkalish .

Computer simulations of the damage in diamond caused by the energetic displacement of a few C atoms resulting in damage to a small volume in diamond saada  (of 1.4 nm3) show that the size and nature of these regions depend on the initial recoil energy imparted to the C atoms and on the sample temperature. In some cases the formation of clusters of $`sp^2`$ bonded C atoms forming a six-fold rings has been observed in these simulations.

In the present study we simulate the passage of a swift ion through a diamond or a diamond-like tetrahedrally bonded amorphous C layer ($`taC`$) by locally “heating” a section of the sample up to very high temperatures (comparable to the temperatures expected to prevail in the thermal spike). We compute the $`sp^2`$ and $`sp^3`$ fractions in the affected volume and follow their evolution as a function of cooling rate and time. We find that, upon cooling, a region which contains both $`sp^2`$ and $`sp^3`$ bonded C forms along the track. The nature of the material in this regrown region depends on the initial heating of the track and on its cooling rate. Under some conditions, complete regrowth back to perfect diamond is found, whereas in other cases, a $`sp^2`$ rich region remains along the ion track. Similar results are found when a thermal spike is simulated in amorphous carbon which is then allowed to cool down under a range of different conditions. The relevance of these computational results, obviously limited to small samples and to relatively short cooling times, to the actual ion passage through C based materials is discussed.

We start below by briefly reviewing the physical processes involved in the formation of the thermal spike and the typical parameters of such a spike initiated in diamond by the passage of a swift heavy ion; we then describe the computations performed, discuss their relevance to ion-implantation experiments; present and discuss our results.

## II  Background

The “thermal spike” which accompanies the passage of an ion through matter can be viewed as a short-time local melting of the ion damaged region followed by a rapid cooling. Quenching from the liquid phase has been widely used to create amorphous materials (including amorphous carbon) in computer simulations, using empirical potentials tersoff , ab initio marks1 ; galli ; alvarez  and tight-binding molecular dynamics wangho ; wangho1 ; frauenheim . It has been shown that such a procedure produces an amorphous carbon similar to material produced experimentally by the deposition of a carbon film either by evaporation in an electron beam, by carbon arc li ; kugler ; kelires  or by ion beam deposition with ion energies between several ten and several hundred eV mckenzie ; fallon ; lifshitz .

In contrast to this large body of computer simulations of amorphous carbon, there have been only a few simulations of the material resulting from damaging diamond by ion-implantation. Specific simulations of damage in material induced by ion implantation can be divided into two categories: (i) the commonly used TRIM code trim1 ; tomi  and (ii) the Molecular Dynamics (MD) technique rapaport . The TRIM (TRansport of Ions in Matter) code is a Monte Carlo program that calculates the trajectories of the primary ion and of the recoiling host atoms involved in the irradiation event. The required input parameters are the ion type and energy and the properties of the host material i.e. its composition, density, and the displacement energy of the constituent atoms. TRIM provides good estimates of the damage and of the implant distributions and it is widely used in planning the dopant profile in ion-implantation experiments. However, TRIM cannot account for the structure of the material (amorphous vs. crystalline) nor model the dynamic annealing of the implantation affected material. In particular, it cannot predict the nature of the defects in diamond because of the variety of possible bonding configurations of carbon that may induce the diamond to graphite transition. A modification of TRIM has recently been developed by Sha’anan tomi  which enables following the evolution, in space and time, of the damage cascade caused by the passage of a single ion through matter. The results of the application of this code to simulate the passage of an 1MeV Xe ion through diamond show that extremely high temperatures (of the order of many tens of thousand of degrees) are induced during very short times (less than 1 ps) along the ion track. As we will discuss below, these resemble the time/temperature regime modeled in our computations of the damage inflicted on diamond and $`taC`$ by heavy ion irradiation.

An MD study of radiation damage caused by the passage of a single carbon atom through diamond was performed by Wu and Fahy wu , using the Tersoff potential. In that study the computations were restricted to the investigation of the damage threshold energy necessary to displace a single C atom from its lattice site. Smith smith  simulated the results of the bombardment of diamond using a similar computational method but limiting the analysis to the ejection mechanisms of C atoms from a diamond surface (carbon self-sputtering). Marks et. al. marks  have investigated the growth of $`aC`$ layers. By computing the mean square displacement of the atoms during the cooling of the melt and the time required for it to relax, the life-time of the thermal spike in diamond was found to be less than 1 picosecond, for ion impacts below 400 eV. In these latter study ab initio MD techniques were used.

Saada et al saada  carried out MD simulations, using the Tersoff potential, of a damage region embedded inside a diamond matrix created by the energetic displacement of carbon atoms with a kinetic energy of up to 416 eV (8 times the displacement energy of carbon atoms in diamond) in the bulk of a diamond crystal. Such regions are likely to appear in diamond at the final stages of the implantation-related damage cascade. The conclusion of that study was that partial amorphization of a volume with a radius of 1-2 nm occurs around the stopping point of the recoiling ion. With an increasing number of successively displaced atoms, the damage volume and the number of threefold coordinated atoms was found to increase. The structure of the damaged regions (i.e. the ratio of $`sp^2`$ and $`sp^3`$ bonded C atoms) was found in ref. saada  to depend on the sample temperature.

These computer studies strengthen our understanding of the processes occurring inside or at the end of an ’ion track’ in diamond. However, the transitions from $`sp^3`$ to $`sp^2`$ bonds within thermal spike regions have not yet been investigated in detail. The purpose of the present study is to investigate transformations of diamond and diamond-like amorphous carbon under the extreme conditions which prevail during and after the passage of a heavy fast ion through the materials.

## III  Tight-binding simulation details

### III.1  General description of the calculations

We present a simulations of the thermal spike which occurs during the passage of a heavy fast ion through either diamond or amorphous carbon by locally heating a slab of the material to very high temperatures and allowing it to rapidly cool down. A large increase in volume accompanies the $`sp^3`$\- to $`sp^2`$ bond conversion prins1 , but the volume of the damaged region in the center of the diamond is restricted by the surrounding diamond (or amorphous carbon) lattice, therefore simulations are carried out under constant volume conditions. In order to set the temperature, a randomly directed velocity is assigned to each atom. The value of the velocity is randomly selected in accordance with a Maxwell distribution for the desired temperature. The velocities can be rescaled to be related to the ambient temperatures. Periodic boundary conditions are applied to the samples in all three directions. In order to describe the interactions between carbon atoms we use a tight- binding model tightbinding , which has been shown to be transferable to successfully simulate different carbon polytypes: diamond, graphite, fullerenes fuller  as well as disordered carbon structures such as liquid and amorphous carbon phases wangho ; wangho1 . The MD step was 0.5 $`\times `$ 10-15 s.

The method used here to distinguish between $`sp^3`$ and $`sp^2`$ bonded atoms is based on determination of the coordination number of each atom. The radial distribution function (RDF) of all carbon samples exhibits a clear gap, centered at about 0.19 nm, separating the first and the second peak corresponding to the first and second neighbor shells. All atoms within the sphere of radius 0.19 nm are thus assumed to comprise the nearest neighborhood of a given atom. Therefore, the number of neighbors of each atom within a distance of 0.19 nm determines the coordination number. Atoms that have four nearest neighbors within this sphere are assumed to be $`sp^3`$ bonded, while atoms which have only three are assumed to be $`sp^2`$ bonded.

The Atomic Visualization package (AViz) aviz  was used extensively in all stages of this project. A visualization of our carbon samples with color coding for different atomic bonding helped indentify clusters of either $`sp^2`$ or $`sp^3`$ coordinated atoms, rings, graphite-like planes. Color pictures of the results of the present study can be found on the web site avizweb .

### III.2  Details of the sample preparation

#### III.2.1  Damaged diamond sandwiched between two layers of diamond

Six different samples with a density of 3.5 g/cc, initially arranged as a perfect diamond crystal, were prepared. Their sizes were 2 $`\times `$ 2$`\times `$ 6 (192 atoms), 2 $`\times `$ 2$`\times `$ 7 (224 atoms), 2 $`\times `$ 2$`\times `$ 8 (256 atoms), 2 $`\times `$ 3$`\times `$ 6 (288 atoms) and 3 $`\times `$ 3$`\times `$ 6 (432 atoms) diamond unit cells.

The “thermal spike” was created by heating the central layers up to “temperatures” of 1.2-2.6 eV (14000-30000 K). The 32 upper and 32 lower atoms of each sample (the upper and lower layers of a height of 3.55 Å) were frozen, i.e. the motion of these atoms was forbidden. The initial geometry of the samples is shown in Fig. 2. The outermost frozen diamond layers had the effect on their neighboring hot atoms of forcing them to return to their initial positions i.e. to regrow epitaxially back to diamond. In this way a temperature gradient from the edges to the center of the sample was created. Once the liquid phase reached equilibrium (this process was controlled by monitoring the total energy of the system), the central layers were cooled to room temperature at a cooling rate of 10 K/fs. The height of the hot layers varied between 4 and 6 diamond unit cells and the width of the hot layers varied from 2 to 3 diamond unit cells. The full time of cooling was 1.5 ps (3000 MD steps). However, the central layers ceased to move after the 750 first MD steps, so the lifetime of our “thermal spike” was 0.3 ps. This value is similar to the estimates of Marks marks  and Saada saada , 0.2ps and 0.21ps, respectively.

#### III.2.2  Damaged amorphous C region sandwiched between two layers of frozen $`taC`$

Four initial samples of diamond-like amorphous carbon at density 3.5 g/cc were prepared by heating diamond up to 5000 K followed by cooling of the liquid phase to 300 K during 5 ps with an exponential cooling profile. Each $`taC`$ amorphous sample contained 192 atoms with a geometry 7.1 Å$`\times `$ 7.1 Å$`\times `$ 21.3 Å. The samples contained 66$`\pm `$4 % of $`sp^3`$ coordinated atoms. In order to achieve a larger percentage of $`sp^3`$ coordinated atoms (above 70 %), two additional samples were prepared using the the following procedure: the amorphous structure was prepared with a density of 4.0 g/cc by quenching a liquid phase down from 10000 K to 700 K with a cooling rate of about 500 K/ps, then the density was reduced from 4 to 3.5 g/cc by uniform expansion, after which the temperature of the system was raised to 2500 K, and thereafter the structure was recooled to room temperature wangho1 . The two structures obtained at a final density of 3.5 g/cc consisted of 84 % and 77.5 % of $`sp^3`$ bonded atoms respectively.

To simulate a “thermal spike” in the diamond-like amorphous carbon samples, the central region of each sample was heated to “temperatures” of 1.2-2.60 eV per atom (14000-30000 K). The upper and lower layers of a height of 3.55 Å each, were kept frozen. For the six amorphous carbon samples the height of the hot layers was 14.2 Å (128 atoms in average). A representation of a typical initial sample geometry is given by Figure 2. Dark atom at top and bottom indicate the frozen layers, the light central ones are free to move and when heated, there is a temperature gradient from the edges to the center of the samples. Following the heating stage the structures were cooled to room temperature at a cooling rate of 10 K/fs. The time of calculations and the lifetime of the “thermal spike” were the same those described above for the case of the damaged region between two layers of perfect diamond.

### III.3  Sample equilibration

We checked carefully, by monitoring of the total energy of the system, that the heating time was sufficiently long to enable the liquid structure to reach equilibrium (early attempts to prepare samples of amorphous carbon by quenching from a liquid carbon that was not in equilibrium led to inconclusive results).

### III.4  Relevance to experiment

Our aim is to determine the nature of transitions between different carbon bonds as the result of the passage of fast ions in samples of different initial structures. To do this, we need to examine the region of passage and its intermediate neighbourhood on an atomistic scale. However, this microscopic region is contained in a larger carbon matrix, and while the microscopic region corresponds directly to that in the experiment, the surrounding matrix may differ in scale. We address the issues of system size and temperature in relation to the parameters of experimental samples.

In the simulations, on one hand, a maximum of 432 atoms can be contained in a single sample due to computational limitations. On the other hand, the periodic boundary conditions mean that the sample is in a sense infinite, and, in particular, has no surfaces. Thus the simulation samples are both smaller and larger than the laboratory experiment. We are investigating the local region around the ion path (which has a linear extent of 7.2 Å along the track directon prior to repetition). The geometry was chosen so that this region is well surrounded, in the direction perpendicular to the track, by diamond or amorphous carbon matrix, which is frozen in place. In particular, there are 7.4 Å between replicas of the tracks, a region that is sufficient to avoid interaction since the range of the potential is only 3 Å. In order to ensure that the samples are of sufficient size to enable reliable interpretations, a series of different sizes were used for each situation and the effect of the scaling of the system size was carefully investigated. Although this is not exactly equivalent to the finite size scaling binder  that is commonly applied to phase transitions and critical phenomena, and is closer to the scaling used by Rosenblum et al irina  in a study of thermal stress at diamond interfaces. The excellent agreement of both of these scaling approaches with results from laboratory experiments gives us confidence in the concept. The collapse, as a function of system size, and the smoothness of the scaling that will be demonstrated below confirms that the results can be reliably extrapolated even further if needed.

Temperature is introduced into the simulations as kinetic energy. In the laboratory, the region around the ion track is extremely hot for a very short time. The high heating “temperatures” of the simulation are thus large amounts of kinetic energy imported the heated atoms. Here, too, we have studied the scaling of “temperature” with system size. Not surprisingly, the actual “temperature” needed to attain specific structures is a function of system size. Again, collapse of graphs to a single functional form will be demonstrated and provides validation of our approach.

## IV  Results of tight-binding simulations

### IV.1  Damaged diamond sandwiched between two layers of intact diamond

#### IV.1.1  Influence of the heating “temperature”

When the diamond lattice in the central hot layers was melted, $`sp^2`$ and $`sp`$ bonded atoms appeared in the liquid layers. Upon cooling some (or all) of these $`sp^2`$ and $`sp`$ bonded atoms transformed back to $`sp^3`$ coordinated C atoms. The final fraction of threefold and twofold coordinated atoms depends on the kinetic energy per atom (“temperature”) in the heating process. The higher the heating “temperature” of the atoms the larger was the ratio of $`sp^2/sp^3`$, that prevailed after cooling. Samples initially heated to a relatively low “temperature” returned to diamond, whereas for hotter samples some non diamond bonds remained after cooling.

For example, let us consider the 2 $`\times `$ 2$`\times `$ 6 sample containing 192 atoms, 128 of which were free to move (i.e. were heated and subsequently cooled). The percentages of four-, three-, and twofold coordinated atoms in the hot layers after cooling from different “temperatures” are presented in Table 1. Whenever the heating “temperature” was lower than 1.72 eV per atom all $`sp^2`$ and $`sp`$ bonds disappeared in the process of cooling, and the final, cooled, structure returned to a perfect diamond lattice, as shown in Fig. 3 where the percentages of different hybridizations are graphed as a function of cooling “temperature”.

At higher initial heating “temperatures” the heated layers remained, after cooling, partially or entirely amorphous. The fraction of three- and two-fold coordinated atoms in the structure are shown in Fig. 4 which shows the percentages of $`sp^2`$ bonded atoms during the cooling process from different initial heating “temperatures”.

The volume of the region remaining amorphous after cooling was found to increase with the heating “temperature”. In Fig. 5 visualization of some samples cooled from different heating “temperatures”are presented. We see that in the sample where the heating “temperature” was high (1.98 eV/atom) almost an entire layer of atoms which were free to move has transformed to amorphous carbon with 19 % of $`sp^2`$ bonds, while in the sample initially heated to 1.38 eV/atom only a small central region is amorphous and the layers which are adjacent to the frozen part of the sample return to their crystalline diamond structure. The reason for the dependence of the volume that remains amorphous on heating “temperature” is that at lower “temperatures” the frozen outer layers of diamond extend their influence to larger distances, therefore a larger volume of the damaged region reconstructs to the diamond structure after cooling. A tendency to segregation of the threefold and the fourfold atoms was observed in the samples heated to high temperatures when the volume of the region that remained amorphous was sufficiently large (almost all non-frozen atoms).

The radial distribution function (RDF) of the C atoms in the hot layers is presented in Fig. 6. The second peak is visible in the figure due to the layers which have reconstructed to diamond structure after cooling. However, as was explained above, the higher the “heating temperature” the larger the volume of the region remaining amorphous. Therefore all RDF peaks related to the higher heating “temperature” (dashed line) are lower and broader. For high heating “temperatures” the overlapping peaks are a superposition of two peaks that correspond to $`sp^2`$ bonded and $`sp^3`$ bonded atoms.

The angular distribution function of the hot layers demonstrates similar behavior, see Fig. 7. The peaks are lower and broader when the heating “temperature” is higher, this corresponds to a higher fraction of three- and twofold coordinated atoms. The angular distribution peak related to $`T=`$1.98 eV is located at 112 (closer to the ideal 120 for $`sp^2`$ bonded C atoms), while the peak of the curve related to 1.72 eV is located at 109 (typical for $`sp^3`$ bonded atoms).

#### IV.1.2 Effects of the size of the hot layers.

The heating “temperature” is not the only factor that influenced the structure of the damaged region. If the height of the layer with atoms that were free to move was increased from 4 to 6 unit cells without changing the width of samples, the percentage of three- and twofold coordinated atoms in the damaged layers, when heated to the same temperature also increased (see Table 2). As was explained above, the frozen layers assist the intermediate layers in their vicinity to return to diamond lattice structure. The central atoms in the samples with a large number of the hot layers feel the influence of the diamond frozen layers to a lower extent, and therefore the volume of the region remaining amorphous after cooling was large, with a high percentage of $`sp^2`$ coordinated atoms. In the small samples the central layers needed to be heated to very high “temperatures” to diminish the influence of the outer frozen layers. The highest “temperature” at which the sample reconstructed its diamond lattice after cooling also depended on the height of the hot layers. This temperature decreased as the height of the hot layers increased (see Table 3).

Graphs of the dependence of the percentage of $`sp^2`$ bonded atoms on the heating “temperature” are plotted in Fig. 8 for the samples with different heights and same width of the hot layers. A striking feature of these curves is that they have the same shape for the different heights of the hot layer. All the curves can be fitted to a unique function $`f(TT^{})`$, where $`T^{}`$ is the upper temperature of heating, at which the sample can return to diamond after cooling. In Fig. 9 the collapse of the curves to a single scaling function is shown.

The samples with different width (from 32 to 72 atoms in each layer) at the same height of the hot layers also demonstrate finite size effects. The percentage of three- and twofold coordinated atoms in the central layers is larger in the wider samples at the same heating “temperature”, the “temperature” at which the sample returns to diamond, $`T^{}`$, is higher for the thinner samples (see Table 4).

### IV.2 Simulation of molten and cooled amorphous carbon located between two frozen layers of amorphous carbon.

Now let us consider structure of a central amorphous carbon layer sandwiched between two layers of frozen amorphous carbon. After cooling, the central damaged region remained amorphous, but the $`sp^2/sp^3`$ ratio changed. The dependence of this generated structure on the heating “temperature” was similar to that of the previous stage of the simulation (amorphous carbon between two layers of diamond). Namely, if the central atoms were heated to higher “temperatures”, the fraction of the $`sp^2`$ bonded atoms increased (correspondingly, the fraction of the $`sp^3`$ bonded atoms decreased). Some of these structures were highly inhomogeneous, in particular when the initial sample contained a large fraction of fourfold bonded atoms and was heated to a relatively high “temperature”. In Fig. 10 the visualization of some of these amorphous carbon samples is presented. We can see that the frozen layers of the sample with 77.5 % of $`sp^3`$ bonded atoms initially, contained after heating and subsequent cooling 75 % of $`sp^3`$ bonded atoms, while the central layers after heating to 2.33 eV and subsequent quenching contained only 39 % of the fourfold atoms.

The radial (RDF) and the angle (ADF) distribution functions of the central layers of this amorphous carbon sample after cooling from the “temperatures” of 1.55 eV and 2.33 eV are plotted in Figs. 11 and 12 respectively. The peaks corresponding to the higher temperatures of heating were lower, broader, and slightly shifted toward the shorter, graphitelike, bond length and larger, graphitelike, bond angle relative to those at the lower temperatures. This indicates a higher fraction of the $`sp^2`$ bonded atoms.

It is obvious that the percentage of differently coordinated atoms in the frozen layers has influence on the results of the central region. The samples initially containing a larger fraction of the $`sp^2`$ bonded atoms, contained a larger fraction of the $`sp^2`$ bonded atoms after cooling (at the same temperature of heating). Fig. 13 shows the final percentage of $`sp^2`$ coordinated atoms as a function of heating “temperature” plotted for samples with different percentage of $`sp^3`$ and $`sp^2`$ bonded atoms before heating of the central layers. The data related to the smaller initial fraction of $`sp^2`$ atoms have a lower final fraction of the $`sp^2`$.

### IV.3 The band gap

During the calculations many samples of amorphous carbon with different structures were generated. The width of the band gap was “measured” for most of them by computing of density of states (DOS) as function of energy. For example, the graph of density of states for two samples of amorphous carbon, containing 86 % of $`sp^3`$ bonded atoms and 53 % of $`sp^3`$ bonded atoms is plotted in Fig. 14. The bandgap of the sample with 86 % of $`sp^3`$ bonded atoms was estimated visually from the graph to be 2.3 eV. The sample with 53 % of $`sp^3`$ bonded atoms does not indicate the presence of any band gap, this sample is expected to be electrically conducting. The width of the band gap depends not only on the fraction of the differently coordinated atoms, but also on their individual configuration, i.e on the local clustering of $`sp^2`$ bonded atoms. Fig. 15 shows a plot of the width of the bandgap as a function of the fraction of $`sp^2`$ coordinated atoms in various $`taC`$ samples.

There is a noticeable scattering of the points between 60 and 75 % of $`sp^3`$ bonded atoms. We suspect that in this interval the fraction of $`sp^2`$ bonded atoms increases sufficiently to begin to create clusters. If the fraction of the $`sp^2`$ atoms is smaller than 25 %, than only separated $`sp^2`$ bonded atoms are embedded in the $`sp^3`$ amorphous network. If the fraction of the $`sp^2`$ atoms is larger than 40 %, the $`sp^2`$ clusters begin to connect one with another. The band gap disappears when the fraction of the $`sp^2`$ bonded atoms reaches 45 %.

## V Discussion and comparison with experiment.

The experimental results mcculloch ; prawerkalish ; waiblinger  described above show that the the high local energy deposition of the ions into diamond or amorphous carbon along their paths causes a rearragement of the carbon atoms and can lead to a transformation of the insulating diamond or amorphous diamond-like $`sp^3`$ form of carbon into a conducting layer rich in $`sp^2`$ bonded carbon atoms. In the simulations we modeled the transformation of highly ordered diamond structures into amorphous structures with the presence of graphitic like $`sp^2`$-bonds. In the samples which were initially amorphous, rearragement of the amorphous structure and an increase of the fraction of $`sp^2`$ bonded atoms has occurred.

The experiments mcculloch ; prawerkalish  show that the resistivity, both in diamond and in amorphous carbon networks, decreases with ion dose. In diamond there exists a critical damage density $`D_c`$ below which the diamond restores this pristine structure after annealing critical . At $`D=D_2`$ a sharp drop in resistivity is observed and at higher doses graphitic conduction is measured in the irradiated volume. Kalish et $`al`$ percolation  investigated the possibility that the sharp drop in resistivity could be explained in terms of a percolation transition between conducting islands produced by the impinging ion, but found that the $`R`$ vs $`D`$ dependence was not sharp enough to be consistent with such a simple percolation theory. By contrast, Hoffman et $`al`$ hofman  in their experiment on 1keV Ar irradiated diamond proved that the amorphization is a very sudden process and at $`D_2`$ the diamond collapses to an amorphous but still highly insulating form similar to amorphous diamond ($`taC`$). Only at doses exceeding those required for amorphization, does the amorphous $`sp^3`$ structure transform to an amorphous $`sp^2`$ structure which is electrically conducting. In our simulation at low “heating ” temperatures that corresponds to a slower or lighter ion impact, the diamond also reconstructs this structure after cooling. At higher heating “temperatures” the structure remains amorphous after cooling and the fraction of $`sp^2`$ bonded atoms in the damaged region increases with the heating “temperatures”. The faster the ion the larger the damaged region. In our simulation increasing of the heated volume leaded to increasing of $`sp^2`$ fraction in this ion track and to increasing of conductivity.

Experimental results mcculloch  show that in contrast to diamond , for $`taC`$ where no crystalline template exists, there is nothing to inhibit the $`sp^3`$ to $`sp^2`$ bond conversion, hence there is no reason to expect a critical dose at which a sharp increase in the electrical conductivity should start. Moreover, the decrease of the electrical resistivity in $`taC`$ occurs at much lower implantation dose than in diamond mcculloch . The results of electron energy-loss spectroscopy allows to estimate the fraction of $`sp^2`$ bonds, $`f`$, in ion implanted $`taC`$. At low ion doses the $`f`$ increases linearly with ion dose, at a dose 1014 ions/cm3 ,$`f`$ becomes less sensitive and increases only slightly with dose. In our calculation $`taC`$ becomes conductor at much lower heating “temperatures” than diamond, this means that in contrast to $`taC`$, diamond needs an additional energy to break its crystal lattice and lead to amorphization upon cooling.

The conductivity in our amorphous carbon samples deduced from the shrinkage of the band gap increases with percentage of $`sp^2`$ bonded atoms in the damaged region. There are some slight discrepancies with experimental studies of electronic structure of damaged region. For example, McCulloch et al mcculloch  found a band gap of 2.5 eV at 85 % of $`sp^3`$ bonded atoms, whereas we find that a value of 3.3 eV corresponds the fraction of 84 % of the $`sp^3`$ atoms.

## VI Summary

We have simulated a damaged region occuring in diamond and in diamond-like amorphous carbon by local heating of a slab in the sample of thickness comparable to that created by the “thermal spike” due to the passage of an energetic ion followed by quenching back to room temperature. The “temperature” of the heating varied from 1.2 to 2.59 eV/atom (14000-30000 K). For the case of diamond we found that at a heating “temperature” higher than a characteristic temperature $`T^{}`$ a small region in the center of the sample remains amorphous. The size and the structure of the amorphous region depends on the heating “temperature”; the size and the fraction of three- and two-coordinated atoms in the region increase with the heating “temperature”. When we increased the number of the free-to-move layers, the fraction of three- and two-coordinated atoms in the central layers increased. The curves of the dependence of the fraction of the $`sp^2`$ bonded atoms in the central layers on the temperature of heating have similar shape for different sizes of the hot layers.

The same procedure was applied to simulate a damaged region in amorphous carbon samples. The central layers of each sample were melted at a very high temperatures (1.29-2.33 eV/atom) and then cooled by keeping the outer layers frozen. The percentage of three- and twofold coordinated atoms in the obtained damaged region was found to increase with heating “temperature” and with the initial fraction of the threefold coordinated atoms in the sample. Most of the structures of amorphous carbon generated in different stages of our simulation were highly inhomogeneous and clustering of $`sp^2`$ bonded C atoms has been observed.

The band gap measured for all the amorphous carbon samples became narrower when the population of $`sp^2`$ bonded atoms increased. It vanished when the fraction of $`sp^2`$ bonded atoms reached a value of 45 %. Beyond this fraction the damage affected volume becomes conductive.

The results obtained in this study support the experimental conclusions that in the damaged region formed after the passage of a heavy fast ion either through diamond or amorphous carbon, amorphization and sometimes conversion of $`sp^3`$ bonds to $`sp^2`$ bonds occurs. Another conclusion which follows from the simulations is that after passing of a faster (or heavier) ion (that corresponds to higher temperature of the “thermal spike”), the damaged region is larger and more $`sp^3`$ bonds are transformed to $`sp^2`$. Although the present simulations do not exactly reproduce the conditions of the experimental “thermal spike”, qualitatively our results are in good agreement with experiments.

###### Acknowledgements.

We are grateful to Dr. G. Wagner and Dr. D. Segev (formely known as Saada) for their contribution to this project. We thank Prof. A. Horsfield and Prof. M. Finnis for providing us with the OXON package. This work was supported in part by the Israel Science Foundation and the German Israel Foundation (GIF).


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# Fibrillar templates and soft phases in systems with short-range dipolar and long-range interactions

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## Abstract

We analyze the thermal fluctuations of particles that have a short-range dipolar attraction and a long-range repulsion. In an inhomogeneous particle density region, or “soft phase,” filamentary patterns appear which are destroyed only at very high temperatures. The filaments act as a fluctuating template for correlated percolation in which low-energy excitations can move through the stable pattern by local rearrangements. At intermediate temperatures, dynamically averaged checkerboard states appear. We discuss possible implications for cuprate superconducting and related materials.

\]

Mesoscopic and inhomogeneous ordering of charges in diverse materials such as high-Tc superconductors , colossal magnetoresistant manganites , and two-dimensional (2D) electron gas systems  is a subject of intense recent study, as such ordered phases may be highly relevant for understanding the properties of these materials, including superconductivity mechanisms, pseudo gaps, transport responses, and magnetic responses. Such phases include labyrinths, stripes, and clusters, and often consist of intermediately ordered pattens, lying between completely ordered and completely disordered systems . Inhomogeneous charge ordering phases can be produced by a competition between repulsive and attractive interactions. In the case of the metal oxides, holes with a repulsive Coulomb interaction move in an antiferromagnetic background, with the distortion of the spins giving rise to a dipolar attraction between holes, and allowing the formation of clump, Wigner crystal, and stripe phases. A variety of other microscopic mechanisms that produce a similar coexistence of long-range repulsion competing with directional short range attraction occur in a wide range of systems, such as defects or dislocations in elastic media, covalent glasses , and systems with a finite density of Jahn-Teller polarons . Systems with effective competing repulsive-attractive interactions are abundant in soft matter, where bubble and stripe phases are observed . A particularly relevant issue in these inhomogeneous systems is the role of temperature. Open questions include how the mesoscopically ordered patterns fluctuate or melt, and what the relevant dynamical modes are. Another important issue is what measures best characterize these systems. Temperature effects are particularly important since dynamical and morphological changes along filaments couple to changes in the material properties of the sample.

In this work we focus on the thermal properties of a quasiclassical model for charge ordering of holes in transition metal oxides, in which the particles have a Coulomb repulsion and a dipolar attraction. As a function of hole density (doping) we observe an extended region that we term a “soft phase” comprised of partially ordered filaments. Ordered clumps form for densities below this region, and ordered stripes (Wigner crystal-like phases) occur above it. We find that the soft filamentary structures persist to high temperatures. Within the soft phase region there is a low temperature onset of motion along the filaments coupled with fluctuations of the filamentary structures. The filaments act as a template for correlated percolation of particle motion. When the particle positions are averaged over long times, the filaments form an ordered checkerboard pattern. We have also considered a simpler model of long-range repulsion and isotropic short range attraction, and again find evidence for a filamentary soft phase, suggesting that the presence of soft phases with low temperature correlated percolation may be a generic feature of systems with competing long/short range interactions. However, the filamentary soft phase is amplified by the anisotropy (e.g. dipolar in this present case), and the dynamics is typically softer on filaments than in clusters.

Our phenomenological model for the holes consists of particles with competing long-range and short-range interactions . Four charge-ordering phases arise depending on the hole density and the strength of a dipolar interaction induced by the holes: a Wigner crystal; a diagonal stripe phase; an intermediate geometric phase; and at low hole densities and larger dipole interaction strengths, a clump phase. The transitions among these four phases have been studied in simulations . We tune the doping level in our model by directly varying the hole density in a rectangular computational box of size $`L_x\times L_y`$, with $`L_x`$ and $`L_y`$ up to 100 unit cells in a CuO2 plane. We initialize the simulation by placing the holes at random and assigning each hole a magnetic dipole moment of fixed size but random direction. We use an efficient Monte Carlo method to find the minimum of the total potential in this system .

We base our model for the interaction between the charges on the spin density wave picture of the transition metal oxides. Full details of the model can be found in . The effective interaction between two holes, 1 and 2, a distance $`𝐫`$ apart, where $`r`$ is relaxed to an arbitrary (continuous, off-lattice) value, is given by

$$V(\stackrel{~}{𝐫})=\frac{q^2}{\stackrel{~}{r}}Ae^{\stackrel{~}{r}/a}B\mathrm{cos}(2\theta \varphi _1\varphi _2)e^{\stackrel{~}{r}/\xi }.$$
(1)
Here, $`q=1`$ is the hole charge, $`\theta `$ is the angle between $`𝐫`$ and a fixed axis, and $`\varphi _{1,2}`$ are the angles of the magnetic dipoles relative to the same fixed axis, which we assume can take an arbitrary value. $`A`$ is the strength of the short-range anisotropic interaction, and $`B`$ is that of the magnetic dipolar interaction \[$`BA/(2\pi \xi ^2)`$\], which we assume to be independent variables. Throughout this work we take $`A=0`$. For the magnetic correlation length, we assume the approximate dependence $`\xi =3.8/\sqrt{n}`$ Å; however, in order to observe a larger number of clusters for a fixed number of holes $`N=225`$, we artificially reduce the value of $`\xi `$ to a smaller value $`\xi ^{}`$, with $`\xi ^{}=\sqrt{0.15}\xi `$. Test simulations on much larger systems of 2000 particles with the full screening length indicate that the physics is qualitatively unchanged by this screening length reduction. The distance $`\stackrel{~}{r}`$ is measured in units of the cuprate lattice spacing $`a_0=3.8`$ Å, and the hole density is given by $`n`$. The sample is periodic in the $`xy`$ plane .

We first consider the static hole configurations, illustrated in Fig. 1, obtained at different hole densities by annealing the system from a high temperature. At low densities, cross-like clumps form and organize into an ordered lattice structure \[Fig. 1(a)\]. Above a density of $`n=0.9`$ the clumps begin to touch and are replaced by partially disordered filamentary patterns of the type illustrated in Fig. 1(b) for $`n=1.2`$ and Fig. 1(c) for $`n=2.1`$. These filamentary patterns persist within a glassy window that extends up to $`n=2.4`$,when a more ordered

anisotropic Wigner crystal pattern forms, as shown in Fig. 1(d) for $`n=2.7`$.

The transition from the filamentary pattern phase of Fig. 1(b,c) to the anisotropic Wigner crystal phase of Fig. 1(d) occurs when the interactions between the holes become dominated by the Coulomb repulsion. If the system formed a perfect isotropic Wigner crystal, the lattice constant of this crystal would be $`r_{WC}=L_x/\sqrt{N}`$. We can estimate the density at which the transition occurs by a balance of forces, $`q^2/\stackrel{~}{r}_{WC}^2B/\xi `$. This becomes $`a_0^2/B=r_{WC}`$, giving $`n=\sqrt{10B/a_0}`$, or $`n=2.3`$ for the parameters considered here, in reasonable agreement with the transition observed in the simulations.

We next consider the role of temperature-induced fluctuations of these patterns. For the clump region seen in Fig. 1(a), the superlattice clump structure remains stable up to a very high temperature. The superlattice and clumps break up simultaneously around $`T_m=930`$ K, where the melting temperature $`T_m`$ is measured by the onset of diffusion (see inset to Fig. 4). In general particles are confined within the clump up to this temperature, although occasionally a particle can escape from the edge of clump and move to another clump. Such limited motion of particles within the clumps begins at around 700K. The anisotropic Wigner crystal phases found at densities $`n>2.4`$ beyond the filamentary soft phase are stable up to about 700K. Above this temperature the entire pattern melts rapidly, although we have not determined the order of this transition.

We now consider the fluctuations within the soft phase. Well below $`T_m`$, we find a modulated liquid phase, in which the charges are constrained to remain within a filamentary square pattern, but are free to move along the filaments. This is illustrated in Fig. 2(b) for $`n=1.2`$ in the soft phase, showing the holes moving along a square pattern. The pattern is oriented with the simulation box due to the residual dipoles, which form because we have not restricted the spin on each charge to take discrete

values but have instead allowed the angles to vary continuously. The dipoles align along $`\pm 45^{}`$, and thus the system is divided into two equal but interconnected basins of magnetization. We contrast the filamentary square pattern observed throughout the soft phase with a similar image of the clump phase, shown in Fig. 2(a) for $`n=0.6`$. Here the holes remain localized within each clump.

The modulated liquid phase remains stable up to the temperature $`T_m`$ at which the pattern itself is destroyed. We can define a second, lower melting temperature $`T_s`$ at which the onset of the square (checkerboard) fluid phase, or modulated liquid, occurs. In this modulated liquid phase the particle motion is constrained to follow the square template. Although the hole density is not high enough to create this square structure in the static configuration, when the holes are moving their effective density increases, allowing them to form the square state. At any moment the square state is not fully formed; in a snapshot of the system, the square state contains imperfections and density modulations. On average over time, however, the square state is present, and the particles move in response to its structure.

The temperature $`T_s`$ at which the square modulated liquid appears varies with doping. More disordered hole configurations (such as $`n=1.2`$) have a lower $`T_s`$ than more ordered configurations (such as $`n=2.7`$). To quantify this, we must detect the transition to the modulated liquid. The onset of the modulation occurs when the structure of the pattern begins to change globally due to local rearrangements of the holes. For example, for $`n=1.2`$, one of the loops may open and reconnect into a new loop formed out of a previously straight segment. We can detect changes in the structure of the pattern by monitoring the local orientation $`\mathrm{\Theta }_v`$ (in the range $`[0,\pi /2)`$) of a Voronoi polygon centered on each particle

at fixed $`T`$. Changes in the pattern orientation produce increased fluctuations of the local orientation $`<\sqrt{\mathrm{\Theta }_v^2}>`$. We find the number of particles $`N_m`$ undergoing pattern changes by counting the particles that have $`<\sqrt{\mathrm{\Theta }_v^2}>0.2\pi `$ during a fixed number of MC steps. The onset of the modulated liquid should occur when enough particles are fluctuating on average to allow the excitations to percolate through the system. If the holes are spaced $`\xi ^{}`$ from each other along a line, $`L_x/\xi ^{}=38`$ holes fit across the sample length, in $`N\xi ^{}/L_x=5.9`$ rows of closely packed particles. We therefore select $`N_m=6`$ as the filamentary transition, since this would allow one fluctuation at each crossing point of the square pattern to extend across the system. The temperatures $`T_s`$ obtained with this value of $`N_m`$ agree well with the onset of the modulated liquid phase as observed through animations of the simulations. We find a clear decrease of $`T_s`$ in the soft phase when the modulated liquid appears, as illustrated in Fig. 3.

We plot $`T_s`$ as a function of density in Fig. 4, as determined from measurements of $`N_m`$. We find a dramatic decrease in $`T_s`$ over a soft window from $`n=0.9`$ to $`n=2.4`$. This corresponds to the geometrically disordered percolation phase. Outside of this soft window, particle motion does not occur until significantly higher temperatures are reached, especially for $`n<0.9`$. Using different values of $`N_m`$ to determine $`T_s`$ does not alter the range of densities at which the soft window appears; it merely shifts the curve slightly in temperature.

In the soft window, we observe correlated percolation. The onset of structural percolation coincides with a highly directional softness. This is in contrast to the isotropic melting that occurs at much higher temperatures. Thus, we have a system which contains a rigid template of soft filaments. At $`T_s`$, a type of dislocation mobility transition occurs in which a bundle excitation becomes delocalized. In this case, because the effective interaction between particles along the chain is highly nonlinear, propagation of a soliton-like excitation can occur, resulting in the time-averaged square pattern.

In the model considered here, the short-range attractive interaction between particles has a strong directional dependence. We have also studied a system with isotropic short range attractive interactions , and find that in the stripe phase, melting first occurs along the length of each stripe. We have measured the melting temperature $`T_m`$ of the three phases in the isotropic model by computing the particle diffusion at each temperature. Particles diffuse freely within the stripes but do not enter the regions between the stripes until higher temperatures. In this system the stripe structure is not filamentary, so only constrained two-dimensional motion of the particles within the broad stripe cluster is possible. $`T_m`$ is lower in the stripe phase; however, we do not find as dramatic a decrease in $`T_m`$ due to the quasi-two-dimensional nature of the particle motions within the stripe.

We now discuss some implications of our results for experiments on metal-oxide materials. Our results indicate that the charge-ordered states should persist up to very high temperatures. Signatures of disordered filamentary states occur at much lower temperatures with a transition to a square (checkerboard) state at intermediate temperatures. However, the short/long-range interactions only appear upon (polaron-like) localization of holes, which onsets at the “pseudogap temperature.” Above this temperature, a more metallic electronic state is expected. The square phase that we observe is a time-averaged, not a static, structure, so we predict that it would be detected in experiments such as STM which resolve time-averaged images, and it may be a good template for the STM images observed in doped cuprates . Short-time imaging techniques may reveal only disordered structures. The low temperature phase at $`T<T_s`$ is not fluctuating strongly, and thus appears more disordered than the square phase at $`T>T_s`$, which could lead to an observable disorder-order “transition” with increasing $`T`$. Noise measurements could also detect the onset of the square modulated liquid phase: in the clump phase there should be little noise, while in the modulated liquid phase, large scale fluctuations of the patterns should produce increased noise. It is also likely that external fields will easily induce currents along the filamentary paths in the soft phase. The soft phase at $`T_s<T<T_m`$ also shows similarities with the inhomogenous states observed in manganites between the true critical temperature $`T_c`$ and a higher temperature $`T^{}`$ at which short-range order first appears .

Some stripe-based theories for superconductivity require fluctuating stripes . In our system, we find that the soft regions (which appear in an intermediate doping region) dynamically fluctuate at low $`T`$. Our soft phase could then correspond to the fluctuating stripe regime. An important feature of the soft phase we observe is that the fluctuations are predominantly on percolating filaments rather than meandering of the filaments themselves. The fluctuating checkerboard state may thus provide a good theoretical starting point for introducing quantum mechanical effects.

In summary, we have considered a model 2D system with competing long-range and directional short-range interactions. We find a soft filamentary or fibrillar regime that occurs at densities between a low-density clump phase and a high-density anisotropic crystalline phase. This soft phase consists of partially ordered filamentary patterns of charges. At low temperatures, the filamentary patterns act as a rigid template for a correlated percolation of particles along the pattern: within the soft phase, the onset of motion occurs at a far lower temperature than that for melting the template backbone. (Quantum-mechanical mesoscopic tunneling of the template can occur but at much slower rates.) We have also found a similar soft phase for other models with competing long/short range interactions, indicating that these phases may be general features of such systems.

We acknowledge helpful discussions with J.C. Phillips and A.B. Saxena. This work was supported by the US DoE under Contract No. W-7405-ENG-36.


text:
# Vector meson couplings to vector and tensor currents in extended NJL quark model

## I Introduction

All known elementary vector particles, the photon, $`Z`$,$`W`$ and the gluons, are gauge particles. An opinion exists that there are no other vector particles besides the gauge ones. They have only chirality conserved vector interactions with the matter fields. The so called anomalous term, which appears from radiative corrections schwinger , is small and is not present in the initial Lagrangian. It describes chirality flipped interactions with the tensor current.

Although the gluons are gauge particles, they induce chirality violation and, therefore, in the hadron physics the anomalous interactions of the vector mesons are not so small. They should be taken into account, for example to extract $`|V_{ub}|`$ element of CKM matrix from the semileptonic decay $`B\rho \mathrm{}\nu `$. Even more peculiar is the existence of the vector $`b_1(1235)`$ meson with only anomalous interactions with quarks. It is not possible at all to describe this meson as a gauge particle.

Such kind of particles originate from a tensor formalism. It is known that free relativistic particles with spin 1 can be described by the four-vector $`A_\mu `$ or by the second rank antisymmetric tensor field $`T_{\mu \nu }`$. These two different descriptions are applied to the vector mesons without noting the main difference between them Ecker . However, the different formalisms are related to the different couplings of the vector mesons to the quarks and, therefore, to the different chiral properties. The vector fields are transformed under real (chirally neutral) representation (1/2,1/2) of the Lorentz group. On the other hand $`T_{\mu \nu }\pm i\stackrel{~}{T}_{\mu \nu }`$ combinations are transformed under irreducible chiral representations (1,0) and (0,1). They describe chiral vector fields.

The aim of this letter is to put on the same footing (at least at a phenomenological level) the consideration of the gauge particles and the particles with anomalous only interactions. The successful description of the dynamical properties of the hadron systems hints that the same phenomenon takes place in the high energy physics too. Then we may expect the discovery of anomalously interacting particles at future colliders.

The Nambu–Jona-Lasinio (NJL) NJL  quark model is a successful tool for investigating hadron physics and the spontaneous chiral symmetry breaking mechanism. However, an extension of the model is needed ch1  in order to introduce the new type anomalous interactions and the particles associated with them .

To simplify the idea we will deal only with the one-flavor NJL model. The generalization for the real case with $`N`$ flavors is straightforward and will be considered elsewhere. As long as the isospin triplet $`I=1`$ consists of up and down quarks with approximately the same constituent masses, we can apply this one-flavor model to the vector mesons $`\rho `$, $`b_1`$, $`a_1`$ and $`\rho ^{}`$. Using this approach we will get, for example, very simple prediction for the ratio $`f_\rho ^T/f_\rho 1/\sqrt{2}`$, which matches very well the latest lattice calculations lattice .

## II The model

Following the classical paper NJL  we start with the chiral invariant Lagrangian

$`=`$ $`\overline{\psi }q/\psi +{\displaystyle \frac{G_0}{2}}\overline{\psi }(1+\gamma ^5)\psi \overline{\psi }(1\gamma ^5)\psi `$ (1)
$``$ $`{\displaystyle \frac{G_V}{2}}\left(\overline{\psi }\gamma _\mu \psi \right)^2{\displaystyle \frac{G_A}{2}}\left(\overline{\psi }\gamma _\mu \gamma ^5\psi \right)^2`$
$``$ $`{\displaystyle \frac{G_T}{2}}\overline{\psi }\sigma _{\mu \lambda }(1+\gamma ^5)\psi {\displaystyle \frac{q_\mu q_\nu }{q^2}}\overline{\psi }\sigma _{\nu \lambda }(1\gamma ^5)\psi `$
where the new tensor interaction term was introduced. It should contain an unique momentum dependence, because the local product of two tensor currents with different chiralities vanishes identically. Generally speaking, there are four different positive coupling parameters $`G_0`$, $`G_V`$, $`G_A`$ and $`G_T`$ with dimensions $`[mass]^2`$ for each chiral invariant term.

Let us rewrite the Lagrangian (1) by introducing auxiliary bosonic fields (without kinetic terms) which will later play the role of collective meson states after quantization

$`=`$ $`\overline{\psi }q/\psi +g_\sigma \overline{\psi }\psi \sigma {\displaystyle \frac{g_\sigma ^2}{2G_0}}\sigma ^2+ig_\pi \overline{\psi }\gamma ^5\psi \pi {\displaystyle \frac{g_\pi ^2}{2G_0}}\pi ^2`$ (2)
$`+`$ $`g_V\overline{\psi }\gamma _\mu \psi V_\mu +{\displaystyle \frac{g_V^2}{2G_V}}V_\mu ^2+g_A\overline{\psi }\gamma _\mu \gamma ^5\psi A_\mu +{\displaystyle \frac{g_A^2}{2G_A}}A_\mu ^2`$
$``$ $`ig_R\overline{\psi }\sigma _{\mu \nu }\psi {\displaystyle \frac{q_\mu }{|q|}}R_\nu +{\displaystyle \frac{g_R^2}{2G_T}}R_\mu ^2`$
$`+`$ $`g_B\overline{\psi }\sigma _{\mu \nu }\gamma ^5\psi {\displaystyle \frac{q_\mu }{|q|}}B_\nu +{\displaystyle \frac{g_B^2}{2G_T}}B_\mu ^2,`$
where $`g_a`$ ($`a=\sigma ,\pi ,V,A,R,B`$) are dimensionless coupling constants. At the classical level the Lagrangians (1) and (2) are equivalent. However, the perturbation quantum field theory cannot be applied in the former case due to the dimensional constants $`G`$. Therefore, the second form of the Lagrangian with dimensionless coupling constants $`g_a`$ is more appropriate for quantization by perturbative methods eguchi .

## III Quantum corrections and symmetry breaking

It is interesting to note that in spite of absence of kinetic terms for the meson fields in the initial Lagrangian (2) they are generated on the quantization stage due to radiative corrections (Fig. 1a).

Such kinetic terms generation reflects into relations of the coupling constants $`g_a`$. In one-loop approximation they are

$$3g_\sigma ^2=3g_\pi ^2=2g_V^2=2g_A^2=g_R^2=g_B^2=\frac{24\pi ^2}{N_c}\epsilon ,$$
(3)
where $`N_c`$ is the number of colors and $`\epsilon `$ is the dimensional regularization parameter. The quark loops lead also to various self-interactions and interactions among the mesons. For example, due to generation of quartic self-interaction $`\sigma ^4`$ of the scalar meson (Fig. 1b), a spontaneous breaking of the chiral symmetry occurs which leads to generation of non-zero quark mass $`m=\sigma /g_\sigma `$, to additional mass contributions for the mesons (Fig. 2a) and to mixings between them (Fig. 2b).

The chiral symmetry breaking for the scalar sector has been studied in detail. The introduction of the new vector mesons $`R_\mu `$ and $`B_\mu `$ brings nothing new there. On the other hand the symmetry breaking leads to an interesting phenomenon in the vector mesons sector. In the following we focus just on the vector mesons.

We have introduced four vector mesons $`V_\mu `$, $`A_\mu `$, $`R_\mu `$ and $`B_\mu `$. Their quantum numbers (the total angular momentum $`J`$, $`P`$-parity and the charge conjugation $`C`$) can be defined from their interactions with quarks (2):

| meson vector fields: | $`V_\mu `$ | $`A_\mu `$ | $`R_\mu `$ | $`B_\mu `$ |
| --- | --- | --- | --- | --- |
| quantum numbers $`J^{PC}`$: | $`1^{}`$ | $`1^{++}`$ | $`1^{}`$ | $`1^+`$ |

The vector mesons $`V_\mu `$ and $`A_\mu `$ have gauge-like minimal interactions with quarks, while $`R_\mu `$ and $`B_\mu `$ have only anomalous tensor interactions. Nevertheless, in the chiral limit all these mesons couple to conserved quark currents. Therefore, their kinetic terms are gauge invariant

$`_0=`$ $`{\displaystyle \frac{1}{2}}V_\mu \left(q^2g_{\mu \nu }q_\mu q_\nu \right)V_\nu +{\displaystyle \frac{M_V^2}{2}}V_\mu ^2`$ (4)
$`{\displaystyle \frac{\sqrt{18}m}{|q|}}V_\mu \left(q^2g_{\mu \nu }q_\mu q_\nu \right)R_\nu `$
$`{\displaystyle \frac{1}{2}}R_\mu \left(q^2g_{\mu \nu }q_\mu q_\nu \right)R_\nu +{\displaystyle \frac{M_T^26m^2}{2}}R_\mu ^2`$
$`{\displaystyle \frac{1}{2}}B_\mu \left(q^2g_{\mu \nu }q_\mu q_\nu \right)B_\nu +{\displaystyle \frac{M_T^2+6m^2}{2}}B_\mu ^2`$
$`{\displaystyle \frac{1}{2}}A_\mu \left(q^2g_{\mu \nu }q_\mu q_\nu \right)A_\nu +{\displaystyle \frac{M_A^2+6m^2}{2}}A_\mu ^2.`$
Here $`M_V^2=g_V^2/G_V`$, $`M_A^2=g_A^2/G_A`$ and $`M_T^2=g_R^2/G_T=g_B^2/G_T`$ are the initial vector boson masses before symmetry breaking. Since $`R_\mu `$ and $`B_\mu `$ are chiral mesons, their masses $`M_R^2=M_T^26m^2`$ and $`M_B^2=M_T^2+6m^2`$ split due to symmetry breaking. The axial-vector mesons $`A_\mu `$ also get additional contribution to their mass terms.

The essential feature of eq. (4) is the mixing between the two vector mesons $`V_\mu `$ and $`R_\mu `$ which have the same quantum numbers as $`\rho `$ and $`\rho ^{}`$ mesons. In the Lorentz gauge this reads

$$_{VR}=\frac{1}{2}\left(V_\mu R_\mu \right)\left(\begin{array}{cc}q^2M_V^2& \sqrt{18}m|q|\\ \sqrt{18}m|q|& q^2M_R^2\end{array}\right)\left(\begin{array}{c}V_\mu \\ R_\mu \end{array}\right)$$
(5)
If we identify the physical states with quantum numbers $`1^{}`$ with these mesons, they can be expressed as linear combinations of the chiral eigenstates $`V_\mu `$ and $`R_\mu `$

$`\rho _\mu (q^2)`$ $`=`$ $`\mathrm{cos}\theta (q^2)V_\mu +\mathrm{sin}\theta (q^2)R_\mu `$
$`\rho _\mu ^{}(q^2)`$ $`=`$ $`\mathrm{sin}\theta (q^2)V_\mu +\mathrm{cos}\theta (q^2)R_\mu ,`$ (6)
where

$$\mathrm{tan}2\theta (q^2)=\frac{\sqrt{72m^2q^2}}{M_R^2M_V^2}.$$
(7)
It means that $`\rho `$ and $`\rho ^{}`$ mesons have both vector and anomalous tensor couplings with quarks, while the axial-vector mesons $`a_1`$ with quantum numbers $`1^{++}`$, which are assigned to $`A_\mu `$, have only gauge-like minimal interactions and the axial-vector mesons $`b_1`$ with quantum numbers $`1^+`$, which are assigned to $`B_\mu `$, have only anomalous tensor interactions.

Diagonalization of (5) leads to relations for the physical masses of $`\rho `$, $`\rho ^{}`$ and $`b_1`$ mesons PDG : $`m_\rho =771.1\pm 0.9`$ MeV, $`m_\rho ^{}=1465\pm 25`$ MeV and $`m_{b_1}=1229.5\pm 3.2`$ MeV:

$`m_\rho ^2+m_\rho ^{}^2`$ $`=`$ $`M_V^2+m_{b_1}^2+6m^2`$
$`m_\rho ^2m_\rho ^{}^2`$ $`=`$ $`M_V^2\left(m_{b_1}^212m^2\right),`$ (8)
which define $`M_V=1034\pm 33`$ MeV and the quark mass $`m=163\pm 7`$ MeV.

In general, the mixing angle $`\theta `$ depends on $`q^2`$ (7) and should be different at $`\rho `$\- and $`\rho ^{}`$-scale. However, the denominator in (7) is smaller in comparison with the nominator and $`\mathrm{tan}2\theta (q^2)=|q|/(89_{75}^{+82}\mathrm{MeV})`$ is big, which corresponds to almost maximal mixing $`\theta \pi /4`$ with weak $`q^2`$-dependence.

If we suppose, that the effective four-fermion interactions of quarks (1) could originate in QCD by gluon exchange in $`1/N_c`$ limit, it follows $`M_V=M_A`$ QCD . Then from the first equation in (8) a remarkable relation among masses of the vector mesons is obtained

$$m_\rho ^2+m_\rho ^{}^2=m_{a_1}^2+m_{b_1}^2.$$
(9)
This leads to a little bit smaller value for the mass of $`a_1`$ meson $`m_{a_1}=1109\pm 37`$ MeV ($`2.2\sigma `$ below PDG estimation).

## IV Longitudinal and transverse polarizations of the vector mesons

The longitudinal and transverse polarizations of the (axial-)vector mesons are defined by corresponding couplings $`f`$ from the matrix elements

$`0|\overline{\psi }\gamma _\mu \gamma ^5\psi |A(q,\lambda )`$ $`=`$ $`m_Af_Ae_\mu ^\lambda `$
$`0|\overline{\psi }\sigma _{\mu \nu }\psi |A(q,\lambda )`$ $`=`$ $`if_A^T\epsilon _{\mu \nu \alpha \beta }e_\alpha ^\lambda q_\beta `$ (10)
$`0|\overline{\psi }\gamma _\mu \psi |V(q,\lambda )`$ $`=`$ $`m_Vf_Ve_\mu ^\lambda `$
$`0|\overline{\psi }\sigma _{\mu \nu }\psi |V(q,\lambda )`$ $`=`$ $`if_V^T\left(e_\mu ^\lambda q_\nu e_\nu ^\lambda q_\mu \right),`$ (11)
where $`e_\mu ^\lambda `$ is the polarization vector of a spin-1 meson. Then, using the meson-fermion couplings (2) and taking into account the mixing after the symmetry breaking (6), we can express the couplings $`f`$ in terms of the parameters of our model:

$`f_{a_1}`$ $`=`$ $`{\displaystyle \frac{m_{a_1}}{g_A}},f_{a_1}^T=0;`$ (12)
$`f_{b_1}`$ $`=`$ $`0,f_{b_1}^T={\displaystyle \frac{m_{b_1}}{g_B}};`$ (13)
$`f_\rho `$ $`=`$ $`{\displaystyle \frac{m_\rho \mathrm{cos}\theta (m_\rho )+\sqrt{18}m\mathrm{sin}\theta (m_\rho )}{g_V}},`$
$`f_\rho ^T`$ $`=`$ $`{\displaystyle \frac{m_\rho \mathrm{sin}\theta (m_\rho )+\sqrt{18}m\mathrm{cos}\theta (m_\rho )}{g_R}};`$ (14)
$`f_\rho ^{}`$ $`=`$ $`{\displaystyle \frac{m_\rho ^{}\mathrm{sin}\theta (m_\rho ^{})+\sqrt{18}m\mathrm{cos}\theta (m_\rho ^{})}{g_V}},`$
$`f_\rho ^{}^T`$ $`=`$ $`{\displaystyle \frac{m_\rho ^{}\mathrm{cos}\theta (m_\rho ^{})\sqrt{18}m\mathrm{sin}\theta (m_\rho ^{})}{g_R}};`$ (15)
where $`g_a`$ obey the relations (3).

We can make immediately simple qualitative predictions, using the interesting fact that the solution of the system (8) is very close to the unique solution when the mixing angle $`\theta `$ equals $`\pi /4`$ and does not depend on $`q^2`$. This happens when $`M_R^2=M_V^2`$. In this case some valuable mass relations, besides (9), have place

$`m_\rho ^{}`$ $`=`$ $`m_\rho +\sqrt{18}m`$
$`3m_{b_1}^2`$ $`=`$ $`2m_\rho ^{}^2m_\rho m_\rho ^{}+2m_\rho ^2`$
$`3m_{a_1}^2`$ $`=`$ $`m_\rho ^{}^2+m_\rho m_\rho ^{}+m_\rho ^2.`$ (16)
The first two relations based only on the suggestion of maximal mixing, while the last one requires of the additional constraint $`M_V=M_A`$. Using more precise mass values for $`\rho `$ and $`b_1`$ mesons PDG , we can predict other masses based solely on this ansatz: $`m_{a_1}=1155.1\pm 2.7`$ MeV, $`m_\rho ^{}=1500.5\pm 4.8`$ MeV and $`m=171.9\pm 1.3`$ MeV.

It is interesting to note that the second relation can be applied to the spin-1 isosinglets $`I=0`$ $`\omega (782)`$, $`\omega ^{}(1420)`$, $`h_1(1170)`$ and $`\varphi (1020)`$, $`\varphi ^{}(1680)`$, $`h_1(1380)`$ which are almost pure $`(u\overline{u}+d\overline{d})/\sqrt{2}`$ and $`s\overline{s}`$ states correspondingly. In the first case the mass relation among $`\omega `$’s and $`h_1`$ is fair satisfied. In the second case we can confirm existence of $`h_1(1380)`$ state which is omitted from summary table. Our prediction for the mass $`m_{h_1(1380)}=1415\pm 13`$ MeV agrees with PDG average $`m_{h_1(1380)}=1386\pm 19`$ MeV.

In the case of the maximal mixing the eqs. (14) and (15) can be rewritten in a compact form

$`f_\rho `$ $`=`$ $`{\displaystyle \frac{m_\rho ^{}}{\sqrt{2}g_V}},f_\rho ^T={\displaystyle \frac{m_\rho ^{}}{\sqrt{2}g_R}};`$ (17)
$`f_\rho ^{}`$ $`=`$ $`{\displaystyle \frac{m_\rho }{\sqrt{2}g_V}},f_\rho ^{}^T={\displaystyle \frac{m_\rho }{\sqrt{2}g_R}};`$ (18)
As far as $`g_R=\sqrt{2}g_V`$ eq. (17) leads directly to a prediction for the ratio $`f_\rho ^T/f_\rho =1/\sqrt{2}.707`$, which is in perfect agreement with the latest lattice calculations lattice . The analogous ratio for the $`\rho ^{}`$ meson should have the same value and an opposite sign $`f_\rho ^{}^T/f_\rho ^{}=1/\sqrt{2}`$. Unfortunately, there are no lattice calculations for the $`\rho ^{}`$ meson yet.

The another reliable method, giving the information about the matrix elements, is the QCD sum rules SVZ . If one accepts the experimental value for the vector coupling $`f_\rho =208\pm 10`$ MeV lattice  the QCD sum rules give compatible with lattice calculation result $`f_\rho ^T=160\pm 10`$ MeV BB . It is interesting to note that the consideration of the correlation function of the tensor with the vector current proves that the relative sign of $`f_\rho ^T`$ and $`f_\rho `$ is positive CZ . Moreover, it was shown BK  that the contribution of $`\rho ^{}`$ meson to this correlation function is negative and $`m_\rho f_\rho f_\rho ^T2m_\rho ^{}f_\rho ^{}f_\rho ^{}^T`$. That is in a good accordance with our predictions (17,18), since $`m_\rho ^{}2m_\rho `$.

The derivation of the transverse couplings within the QCD sum rules framework has been re-estimated in BM : $`f_\rho ^T=157\pm 5`$ MeV and $`f_{b_1}^T=184\pm 5`$ MeV, confirming the results of BB . In addition the $`\rho ^{}`$-transverse coupling $`f_\rho ^{}^T=140\pm 5`$ MeV has been evaluated, which is, however, in contradiction with the superconvergence relation

$$\left(f_\rho ^T\right)^2+\left(f_\rho ^{}^T\right)^2=\left(f_{b_1}^T\right)^2$$
(19)
from CS .

It should be compared with our predictions for the same couplings: $`f_\rho ^T=(0.703_{0.007}^{+0.004})f_\rho =146\pm 7`$ MeV, $`f_{b_1}^T=(0.839_{0.015}^{+0.017})f_\rho =175\pm 9`$ MeV and $`f_\rho ^{}^T=(0.405_{0.034}^{+0.040})f_\rho =84\pm 9`$ MeV. The first two of them are in good agreement with all QCD sum rules results, while the last one for the $`\rho ^{}`$ meson is in a good accordance with the relation (19), but it is in noticeable disagreement with BM .

It is worth noticing that the anomalous dimension of the tensor current is not zero and the couplings $`f^T(\mu )`$ are scale dependent. Our values are systematically lower than QCD estimations made at the renormalization scale $`\mu =1`$ GeV and closer to lattice calculations at $`\mu =2`$ GeV.

## V Conclusion

In this letter we followed an approach based on the extended NJL quark model, describing all low-lying meson resonances. Totally there are 16 degrees of freedom for the one-flavor quark-antiquark meson excitations: scalar, pseudoscalar, vector, axial-vector and antisymmetric tensor. They have corresponding Yukawa interactions with quarks. All these excitations are assigned to physical meson states $`\sigma `$, $`\pi `$, $`\rho `$, $`a_1`$, $`\rho ^{}`$ and $`b_1`$. The (pseudo)scalar sector was already well studied and introduction of the tensor bosons does not bring anything new there. Hence, we have concentrated on the spin-1 meson sector mainly.

Simultaneous description of all these states in the framework of NJL model leads to interesting predictions like new mass formulas and relations among meson coupling constants. All these relations are in agreement with present experimental data and the numerical calculations on the lattice and the QCD sum rules.

Other interesting property which follows immediately from our approach is the dual nature of $`\rho `$ and $`\rho ^{}`$ mesons. They have both vector and tensor couplings with quarks. The new insight on this phenomenon is the suggestion that there exist two different vector particles with the same quantum numbers, which interact differently with quarks. One of them has only gauge-like vector interactions and the other one has only anomalous tensor interactions. After the spontaneous chiral symmetry breaking they are mixed, producing the physical $`\rho `$ and $`\rho ^{}`$ meson states. From the hadron phenomenology point of view this suggestion does not seem unnatural, because the axial-vector mesons $`a_1`$ and $`b_1`$, due to their different quantum numbers, exist as pure states, which have correspondingly only gauge-like couplings and tensor couplings with quarks.

The above consideration means that in Nature there exist two different vector particles with respect to their interactions with matter. However, they are just composite quark-antiquark states. The question, if there are new fundamental vector particles, will be probably answered at the future colliders and especially at LHC.

## Acknowledgments

I would like to thank Professor V. Braun for useful comments. During preparation of this letter I learned about premature death of Professor Ian Kogan. All we miss him very much. I acknowledge the warm hospitality of IPNL and especially Professors S. Katsanevas and Y. Déclais.


text:
# GRB021125: the first GRB imaged by INTEGRALBased on observations with INTEGRAL, an ESA project with instruments and science data centre funded by ESA member states (especially the PI countries: Denmark, France, Germany, Italy, Spain, Switzerland), Czech Republic and Poland, and with the participation of Russia and the USA.

## 1 Introduction

INTEGRAL is the ESA satellite dedicated to the astrophysics in the X– and $`\gamma `$–ray domain, launched on October $`17^{\mathrm{th}}`$, 2002 (Winkler et al. 2003). It is composed of two main high–energy telescopes (IBIS, SPI) coupled with two monitors, one in the X–ray energy band (JEM–X, Lund et al. 2003) and the other working at optical wavelengths (OMC, Mas–Hesse et al. 2003). IBIS (Ubertini et al. 2003) has moderate energy resolution, and is optimized for fine imaging, with $`12^{}`$ angular resolution, and $`1^{}`$ point source location accuracy for $`30\sigma `$ detections (Gros et al. 2003) in a $`9^{}\times 9^{}`$ fully coded field of view. IBIS is composed of two layers: ISGRI (Lebrun et al. 2003) working in the energy band $`151000`$ keV, and PICsIT (Di Cocco et al. 2003) operating from $`175`$ keV to $`10`$ MeV. The spectrometer SPI provides spectra with high energy resolution ($`3`$ keV at $`1.7`$ MeV) in the energy band from $`20`$ keV to $`8`$ MeV (Vedrenne et al. 2003).

Just a few weeks after the launch, the INTEGRAL satellite started the in–orbit calibration observing Cyg X–1. On November $`25^{\mathrm{th}}`$, 2002, the satellite was set up for a special observation with the PICsIT layer in the non–standard photon–by–photon mode, a reduced number of channels, and most of the satellite telemetry. This special configuration was required since PICsIT operates in an energy band where the background rate is very high ($`3500`$ counts/s on the whole detector) and the available telemetry is not sufficient to download all the data (for more details on the PICsIT modes of operation see Di Cocco et al. 2003) in photon-by-photon. So, to perform the calibration of PICsIT photon–by–photon mode it was necessary to limit the operative range at $`<500`$ keV and to strongly reduce the telemetry allocation to the other instruments (SPI, JEM–X, OMC were sending only housekeeping data to ground) and to the ISGRI layer of IBIS.

During this test, at 17:58:30 UTC a gamma–ray burst occurred in the partially coded field of view of IBIS (about $`7.3^{}`$ off–axis), and lasted about $`24`$ s (Bazzano & Paizis 2002). The burst was soon confirmed by the InterPlanetary Network (IPN) composed of the satellites Ulysses, Mars Odyssey–HEND, and RHESSI (Hurley et al. 2002). Here we report on the analysis of the data from the INTEGRAL instruments.

## 2 Lightcurves

Lightcurves were available from IBIS and SPI instruments. For the former, the ISGRI detector data were strongly affected by telemetry reduction (data were available only for about $`10\%`$ of time), so that the lightcurve has very few points (Fig. 1). Due to the restricted telemetry mode, SPI transmitted to ground only the science housekeeping data containing the detector’s total count rates. In this case, the energy band is $`20`$ keV – $`8`$ MeV, with a time resolution of $`1`$ s (Fig. 1). The IBIS/PICsIT layer, although with a special amount of dedicated telemetry and a reduced number of channels, was influenced by telemetry gaps (about $`62\%`$ of events were downloaded), clearly visible in Fig. 2. Moreover, only PICsIT single (i.e. events which deposit their energy in one pixel only) events were sent to ground, thus limiting the information for the high energy part of the spectrum.

Considering the duration of the GRB as the time when the count rate is more than $`4\sigma `$ above the background rate, we have that GRB021125 was $`24`$ s long in the energy range of IBIS/PICsIT, while it is $`23`$ s according to SPI–ACS. For IBIS/ISGRI, because of the telemetry gaps, we have only a lower limit of $`21`$ s.

The IBIS/PICsIT lightcurve (Fig. 2) in different energy bands shows the indication of a possible softening in the second part of the GRB. This is also consistent with the steep spectrum in the PICsIT energy range (see Sect. 4). On the other hand, the absence of detection above $`500`$ keV could be due to the limited PICsIT energy range during this observation.

## 3 Imaging

The fact that PICsIT was in photon–by–photon mode, allowed the extraction of the events in the time region around the burst and the subsequent deconvolution using the standard software IDAS111*INTEGRAL Data Analysis System*, available at http://isdc.unige.ch/index.cgi?Soft+download. See also Goldwurm et al. (2003).. The same occurred for IBIS/ISGRI, for which the photon–by–photon mode is already the standard operation mode and the only available. In addition, for ISGRI it was possible also to use the IBAS (INTEGRAL Burst Alert System, Mereghetti et al. 2003) off–line software, even though the special set up for PICsIT strongly reduced the available telemetry for ISGRI. Nevertheless, it was possible to obtain images also for ISGRI and to reconstruct the sky position. Only the scientific housekeeping and on board spectra data were available for SPI, because of the special configuration of INTEGRAL. However, these data allowed to obtain a deconvolved image, although with non–standard techniques.

The GRB coordinates as seen by INTEGRAL instruments and the IPN are shown in Table 1. Fig. 3 shows the error boxes for IBIS/ISGRI (Gros & Produit 2002), IPN (Hurley et al. 2002), SPI, and IBIS/PICsIT.

The non-standard telemetry configuration of the instruments forced the IBAS222Normally, IBAS is triggered by the ISGRI layer, but in this case the limited data flow received from the detector telemetry did not allow the triggering. system to remain in idle mode. This, together with the fact that INTEGRAL was still in the PV phase, caused a delay in the release of the GRB coordinates of about one day, while the refined error box (with 2 arcmin uncertainty) was released only 3.7 days after the GRB. Therefore, the fact that no optical counterpart of GRB021125 was found, could mean that the afterglow was below the actual sensitivities of ground telescopes.

## 4 Spectral analysis

IBIS is a coded mask detector and the photons of a single point source are spread all over the detector (e.g. Skinner 2002). The procedure of spectral extraction for ISGRI consists of the modelling of the illuminated mask by a point source of unitary flux, placed in the same sky coordinates of the GRB. Then, the model is fitted to the detected shadowgram in each energy channel to obtain the rate and error for each channel (see Goldwurm et al. 2003 for more details). The count spectra obtained by using this procedure, independently implemented in both ISGRI off–line scientific analysis and IBAS off–line software gave results in very good agreement.

The high PICsIT count rate during the burst (about $`50\%`$ more than the background level) has allowed the use of a more direct procedure. The count spectrum of the GRB has been extracted by subtracting the background obtained from an empty field observation, and cleaning for the cosmic–rays induced events. This method implemented both in the Ground Support Equipement (GSE) and in the Instrument Specific Software (ISSW), has given results in good agreement.

The $`20500`$ keV time averaged spectrum from combined data of ISGRI and PICsIT, both corrected for intrinsic detector deadtimes and telemetry gaps, is shown in Fig. 4. ISGRI refers to the energy range $`20180`$ keV, while PICsIT covers the range $`175500`$ keV. The low energy part of the spectrum (ISGRI) is well fitted with a power law model with $`\mathrm{\Gamma }2.2`$, while the PICsIT part is fitted with a power law with $`\mathrm{\Gamma }3.7`$. This difference in spectral indices between ISGRI and PICsIT could be the indication of a spectral break around $`200`$ keV, but given the present uncertainties in the response of the two layers, it is not possible to clearly define the energy of the break. In any case, the estimated value would be in agreement with the statistical distribution of the energy break calculated by Preece et al. (2000) on the basis of about 5500 GRB observed with CGRO/BATSE. The apparent inconsistency between the ISGRI and PICsIT fluxes at $`180200`$ keV, is to be ascribed to the uncertainty in the ISGRI absolute flux measurement due to the large data loss caused by the 90% dead time during the GRB.

The average fluxes, corrected for intrinsic detector deadtimes and telemetry gaps, are $`5.3\pm 0.6`$ ph cm-2 s-1, and $`0.25\pm 0.03`$ ph cm-2 s-1, in the ISGRI and PICsIT energy bands, respectively. These correspond to $`14\pm 2`$ Crab for ISGRI and $`9\pm 1`$ Crab for PICsIT. The average flux obtained by SPI in the energy range $`0.028`$ MeV is $`9\pm 1`$ Crab, in agreement with IBIS. The fluence is approximately $`5.1\times 10^5`$ erg cm-2 in the whole IBIS range.

As observed by Ulysses, the GRB had a duration of approximately 30 seconds, a $`25100`$ keV fluence of approximately $`8.7\times 10^6`$ erg cm-2 and a peak flux of approximately $`7.8\times 10^7`$erg cm-2 over $`0.50`$ seconds (Hurley et al. 2002).

## 5 Final remarks

GRB021125 was the first GRB detected by INTEGRAL in the field of view of the IBIS imager. The sky coordinates reconstruction with IBIS and SPI are in agreement with each other, and consistent with the error box of the Interplanetary Network. The spectrum and lightcurve, obtained with independent methods, which gave consistent results, show an indication of a possible softening of the spectrum in the second part of the GRB.

GRB021125 has shown the capabilities of the instruments on board the INTEGRAL satellite.

###### Acknowledgements.

This work has been partially funded by the Italian Space Agency (ASI). LF acknowledges the hospitality of the INTEGRAL Science Data Centre (ISDC) during part of this work. AJB acknowledges funding by PPARC grant GR/2002/00446.