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# Simulation of the physical properties of the chalcogenide glass As2S3 using a density-functional-based tight-binding method

## I Introduction

Amorphous chalcogenides (particularly the sulfides, selenides and tellurides) exhibit intriguing physical properties that are not observed in their crystalline counterparts. Some of these unusual properties are extensively used in electronic and photonic devices Nalwa (2001) and there are many potential applications.

Perhaps the most interesting opto-electronic behavior of these materials is the metastable structural changes resulting from the absorption of near-bandgap light Kolobov (2003). The microscopic changes in the atomic structure involved are not generally observable directly, but they are reflected in measurable optical, electronic, and mechanical properties Lee et al. (1990); Lowe et al. (1986). A fully consistent microscopic theory accounting for the opto-electronic behavior in chalcogenide glasses, however, is still lacking. It is therefore of great interest to employ computer simulations in order to generate and study structural models of such materials. Provided that these computer-generated models compare well with available experimental data, they could allow one to monitor the photo-induced structural changes in the greatest possible detail at the microscopic level. Needless to say, such detailed information is not generally presently available from experiments.

In order to study opto-electronic effects, one needs to perform quantum-mechanical calculations that are very time consuming. This imposes a severe constraint on the accessible system size of the simulated models. It is possible, however, that small samples may be sufficient to capture much of the interesting photoinduced behavior due to a high degree of localization of the photo-excited electron-hole pairs Fritzsche (2000); Ovshinsky (2000). A few ab initio studies of amorphous chalcogenides, paying particular attention to electronic properties, have been performed by Drabold and co-workers (see, e.g., Refs. Cobb et al., 1996; Li and Drabold, 2000a, b). Although their results agree well with experimental data, the defect concentration in these structural models is much greater than is estimated in experiments. Some of the possible reasons for this are the level of approximation in the ab initio approach employed in these studies and/or the model preparation history, which may have resulted in too many quenched-in defects due to very rapid cooling of the sample from the liquid state.

In this paper, we use a density-functional-based tight-binding (DFTB) method Frauenheim et al. (2002) in order to generate and analyze several models of amorphous diarsenic trisulphide (a-As2S3) with a controlled and systematic change in the defect concentration. Apart from being widely regarded as the canonical chalcogenide glass, this particular material was chosen for analysis for the following reasons. First, we have obtained reliable high-quality neutron-scattering structural data for this material Lee et al. ; Haar (2000). Second, the properties of a-As2S3 are expected to be similar to those of a-As2Se3, amorphous diarsenic triselenide, that have been studied theoretically in Ref. Li and Drabold, 2000a, and it is of interest to corroborate this similarity in independent simulations. Third, the necessary input DFTB data for sulphur have been previously generated and extensively tested Niehaus et al. (2001).

Although the DFTB method is semiempirical, it allows one to improve upon the standard tight-binding description of interatomic interactions by including a DFT-based self-consistent second order in charge fluctuation (SCC) correction to the total energy. The flexibility in choosing the desired accuracy while computing the interatomic forces brings about the possibility to perform much faster calculations when high precision is not required, and refine the result if needed.

## II Methodology

### II.1 DFTB

The SCC-DFTB model is derived from density-functional theory (DFT) by a second-order expansion of the DFT total energy functional with respect to the charge-density fluctuations $`\delta n^{}=\delta n(\stackrel{}{r}^{})`$ around a given reference density $`n_0^{}=n_0(\stackrel{}{r}^{})`$:

$`E`$ $`=`$ $`{\displaystyle \underset{i}{\overset{occ}{}}}\mathrm{\Psi }_i|\widehat{H}^0|\mathrm{\Psi }_i`$
$`+`$ $`{\displaystyle \frac{1}{2}}{\displaystyle ^{}\left(\frac{1}{|\stackrel{}{r}\stackrel{}{r}^{}|}+\frac{\delta ^2E_{xc}}{\delta n\delta n^{}}|_{n_0}\right)\delta n\delta n^{}}`$
$``$ $`{\displaystyle \frac{1}{2}}{\displaystyle ^{}\frac{n_0^{}n_0}{|\stackrel{}{r}\stackrel{}{r}^{}|}}+E_{xc}[n_0]{\displaystyle V_{xc}[n_0]n_0}+E_{ii},`$
where $`𝑑\stackrel{}{r}^{}`$ is expressed by $`^{}`$. Here, $`\widehat{H}^0=\widehat{H}[n_0]`$ is the effective Kohn-Sham Hamiltonian evaluated at the reference density and the $`\mathrm{\Psi }_i`$ are Kohn-Sham orbitals. $`E_{xc}`$ and $`V_{xc}`$ are the exchange-correlation energy and potential, respectively and $`E_{ii}`$ is the core-core repulsion energy.

To derive the total energy of the SCC-DFTB method, the energy contributions in Eq. (II.1) are further subjected to the following approximations:
1) The Hamiltonian matrix elements $`\mathrm{\Psi }_i|\widehat{H}^0|\mathrm{\Psi }_i`$ are represented in a minimal basis of confined, pseudoatomic orbitals $`\varphi _\mu `$,

$$\mathrm{\Psi }_i=\underset{\mu }{}c_\mu ^i\varphi _\mu .$$

To determine the basis functions $`\varphi _\mu `$, we solve the atomic DFT problem by adding an additional harmonic potential $`(\frac{r}{r_0})^2`$ to confine the basis functions Porezag et al. (1995). The Hamiltonian matrix elements in this LCAO basis, $`H_{\mu \nu }^0`$, are then calculated as follows. The diagonal elements $`H_{\mu \mu }^0`$ are taken to be the atomic eigenvalues and the non-diagonal elements $`H_{\mu \nu }^0`$ are calculated in a two-center approximation:

$$H_{\mu \nu }^0=<\varphi _\mu |\widehat{T}+v_{eff}[n_\alpha ^0+n_\beta ^0]|\varphi _\nu >\mu ϵ\alpha ,\nu ϵ\beta ,$$

which are tabulated, together with the overlap matrix elements $`S_{\mu \nu }`$ with respect to the interatomic distance $`R_{\alpha \beta }`$. $`v_{eff}`$ is the is the effective Kohn-Sham potential and $`n_\alpha ^0`$ are the densities of the neutral atoms $`\alpha `$.
2) The charge-density fluctuations $`\delta n`$ are written as a superposition of atomic contributions $`\delta n_\alpha `$,

$$\delta n=\underset{\alpha }{}\delta n_\alpha ,$$

which are approximated by the charge fluctuations at the atoms $`\alpha `$, $`\mathrm{\Delta }q_\alpha =q_\alpha q_\alpha ^0`$. $`q_\alpha ^0`$ is the number of electrons of the neutral atom $`\alpha `$ and the $`q_\alpha `$ are determined from a Mulliken-charge analysis. The second derivative of the total energy in Eq. (II.1) is approximated by a function $`\gamma _{\alpha \beta }`$, whose functional form for $`\alpha \beta `$ is determined analytically from the Coulomb-interaction of two spherical charge distributions, located at $`R_\alpha `$ and $`R_\beta `$. For $`\alpha =\beta `$ it represents the electron-electron self-interaction on atom $`\alpha `$.
3) The remaining terms in Eq. (II.1), $`E_{ii}`$ and the energy contributions, which depend on $`n_0`$ only, are collected in a single energy contribution $`E_{rep}`$. $`E_{rep}`$ is then approximated as a sum of short-range repulsive potentials,

$$E_{rep}=\underset{\alpha \beta }{}U[R_{\alpha \beta }],$$

which depend on the interatomic distances $`R_{\alpha \beta }`$.

With these definitions and approximations, the SCC-DFTB total energy finally reads:

$$E_{tot}=\underset{i\mu \nu }{}c_\mu ^ic_\nu ^iH_{\mu \nu }^0+\frac{1}{2}\underset{\alpha \beta }{}\gamma _{\alpha \beta }\mathrm{\Delta }q_\alpha \mathrm{\Delta }q_\beta +E_{rep}.$$
(2)
Applying the variational principle to the energy functional (2), one obtains the corresponding Kohn-Sham equations:

$`{\displaystyle \underset{\nu }{}}c_{\nu i}(H_{\mu \nu }ϵ_iS_{\mu \nu })=0,\mu ,i`$ (3)
$`H_{\mu \nu }=\varphi _\mu |H_0|\varphi _\nu +{\displaystyle \frac{1}{2}}S_{\mu \nu }{\displaystyle \underset{\zeta }{}}(\gamma _{\alpha \zeta }+\gamma _{\beta \zeta })\mathrm{\Delta }q_\zeta ,`$
which have to be solved iteratively for the wavefunction expansion coefficients $`c_\mu ^i`$, since the Hamiltonian matrix elements depend on the $`c_\mu ^i`$ due to the Mulliken charges. Analytic first derivatives for the calculation of interatomic forces are readily obtained, and second derivatives of the energy with respect to atomic positions are calculated numerically.

The repulsive pair potentials $`U[R_{\alpha \beta }]`$ are constructed by subtracting the DFT total energy from the SCC-DFTB electronic energy (first two terms on the right-hand side of eq.(2)) with respect to the bond distance $`R_{\alpha \beta }`$ for a small set of suitable reference systems.

To sum up, in order to parameterize the method for a new element, the following steps have to be taken. First, DFT calculations have to be performed for the neutral atom to determine the LCAO basis functions $`\varphi _\mu `$ and the reference densities $`n_\alpha ^0`$. Here the confinement radius can in principle be chosen different for the density ($`r_0^n`$) and each type of atomic orbital ($`r_0^{s,p,d}`$). We usually take $`r_0`$ to be the same for s- and p-functions. In a minimal basis, this yields a total number of two adjustable parameters for elements in the first and second rows, while there are three if d-functions are included. After this, the different matrix elements can be calculated and the pair potentials $`U[R_{\alpha \beta }]`$ are obtained as stated above for every combination of the new element with the ones already parameterized.

In this study, we used the same tabulated data set for sulphur-sulphur interactions as in Ref. Niehaus et al., 2001, and the As-As, As-S and S-As data sets were generated according to the procedure outlined above. The confinement radii for the As pseudoatomic densities (rd = 9.8 a.u. and rw = 4.5 a.u.), as well as the As-As repulsive pair-potential were determined in accord with other ongoing efforts related to GaAs systems. The cage-like As4S6 molecule was used to calculate the As-S repulsive pair potential, so that after finding the minimum energy configuration of the molecule in all-electron DFT-LDA calculations using the NRLMOL program Pederson et al. , a regular scaling of the As-S bond-lengths was performed, keeping the overall Td symmetry. Then the acquired potentials were tested on other clusters, such as As2S and As4S4 molecules, with an overall good agreement of the binding energies and configurations between SCC-DFTB and the reference all-electron DFT-LDA NRLMOL results. When these data sets were used in order to optimize the geometry of the crystal structure of orpiment (c-As2S3) in SCC-DFTB, the agreement with the experimental structure Mullen and Nowacki (1972) was within 2%.

### II.2 Preparation of structural models

In experiments, bulk glasses are usually prepared from the melt by rapidly cooling (quenching) the sample. Although it appears impossible to achieve experimentally realistic cooling rates in molecular-dynamics computer simulations, some empirical procedures result in models that can be in good agreement with experiments. In order to prepare realistic models of a-As2S3, we use an algorithm akin to that used, e.g., in Refs. Cobb et al., 1996; Li and Drabold, 2000a; Blaineau et al., 2003.

The structural model of a-As2S3 was obtained in the course of an $`NVT`$ (constant number of particles, $`N`$, volume, $`V`$, and temperature, $`T`$) molecular-dynamics simulation with periodic boundary conditions. Since we are not interested in statistical properties of thermal fluctuations, the temperature was controlled simply by scaling the velocities of the constituent particles every few time steps with the time intervals between the scalings taken randomly with a mean value of 10 time steps. We used a time step of 100 a.u. $``$ 2.4 fs (1 a.u. = 2.4189$`\times 10^{17}`$ s) and the Verlet algorithm in order to integrate the equations of motion.

The starting configuration was a system of 200 (80 arsenic and 120 sulphur) atoms in a cubic supercell, with a side length of 17.25 Å, obtained by rescaling a crystalline configuration of orpiment (monoclinic, space group 14, P121/n1) with $`1\times 2\times 5`$ 20-atom unit cells. The crystalline coordinates were obtained from the Inorganic Crystal Structure Database and correspond to those reported in Ref. Mullen and Nowacki, 1972. In order to obtain a cubic supercell, we approximated the monoclinic unit cell of orpiment by an orthorhombic one simply by neglecting the small deviation of the angle $`\beta =90.68^{}`$ from the right angle. Then we used the experimental glass density of $`\rho =3.186`$ g/cm3 from Ref. Iwadate et al., 1999 in order to obtain the side length of the cubic supercell $`L=(N/\rho )^{1/3}=`$17.25 Å and the coordinates of atoms from the cuboid with dimensions 11.48 by 19.15 by 21.28 Å were scaled by 1.5, 0.9, and 0.81 in the $`x`$, $`y`$, and $`z`$ directions, respectively. The use of the crystalline initial configuration gives the correct stoichiometry and the rescaling of a non-cubic supercell in order to obtain a cubic one serves the goal of eliminating possible anisotropies in physical properties. Note that in Ref. Li and Drabold, 2000a, the authors cut a cubic supercell from a crystalline phase of As2Se3 isostructural to orpiment, thus achieving the above two goals, but disrupting the periodicity with respect to the periodic boundary conditions. After thorough equilibration in the simulated liquid state, however, the use of either of these two prescriptions should lead to models with similar statistical properties.

The initial configuration was melted and equilibrated first at $`T=3000`$ K for 3 ps, and then the resulting configuration was allowed to equilibrate at $`T=1000`$ K for 12 ps. The equilibration criterion used was the convergence of the average potential energy to a constant value. At such high temperatures, the accuracy of the calculations appears to be least significant for the subsequent generation of low-temperature structural models. Therefore, at this stage, a minimal basis set of only s and p orbitals on both the As and S atoms was used, and the tight-binding scheme of Sec. II.1 was used without the self-consistent charge (SCC) correction in order to speed up the calculations. It was necessary, however, to use the SCC correction during the initial 1.5 ps of the $`T=3000`$ K run, since the large forces resulting from the presence of small interatomic distances in the distorted starting configuration otherwise led to numerical instability.

While preparing computer-generated models of glasses, it is customary to mimic real experiments by reducing the temperature over time intervals whose length, however, is limited by the available computer time. We found that, due to the unrealistically small length of such time intervals, this approach is rather impractical. Instead, we used the available computer time to perform an annealing run at one fixed temperature which is low enough for the process of the bond-network formation to be activated and high enough for the topologically connected network to grow sufficiently rapidly. First, we performed a run corresponding to 6 ps at $`T=700`$ K with the SCC correction and the minimal (sp) basis. Keeping in mind that the simulation was done at constant volume, this temperature was chosen to be somewhat above the melting temperature of orpiment at atmospheric pressure ($`T_m=592`$ K according to Ref. Feltz, 1993). We empirically found that annealing the configuration for the following 6 ps at a higher temperature of $`T=800`$ K slightly improved the quality of the network by increasing the fraction of heteropolar bonds in the model. During these two runs, we used a smaller time step of 50 a.u. (1.2 fs). Finally, the temperature was nearly instantaneously reduced to $`T=300`$ K, quenching the system within a metastable basin on the potential-energy hypersurface. The resulting model (model 1 in the following) remained stable while, during a run corresponding to 120 ps, 500 configurations separated by 10 time steps of 100 a.u. (24 fs) were stored for subsequent analysis. In the last run, we used the SCC correction and increased the basis set by including the d orbitals for sulphur atoms. This basis set extension provided a major impovement in the description of hypervalent sulphur molecules Niehaus et al. (2001) as well as silicon-oxygen compounds Kaschner et al. (1997). While d orbitals on sulphur atoms give noticeable improvement, it appears that they are less important for arsenic and we restrict ourselves to including only s and p orbitals for the As atoms in order to speed up the calculations.

Model 1 contains three topologically identical coordination defects, namely intimate valence alternation pairs (IVAPs), where a singly coordinated sulphur atom is attached to a three-fold coordinated arsenic atom, thus increasing the coordination number of this arsenic atom to four. Apart from the IVAPs, the amorphous network is topologically ideal, in the sense that each sulphur atom is bonded to two neighbors and each arsenic atom is bonded to three. There is, however, a certain degree of chemical disorder in this system which manifests itself in the presence of nine As-As and six S-S homopolar bonds.

In the context of photoinduced metastability, a great deal of significance is attributed to the presence of topological and/or chemical defects Kolobov (2003). It is therefore imperative to create models both with and without such defects in a theoretical investigation that attempts to be conclusive. We produced additional models by “surgically” removing the IVAP defects and homopolar bonds from model 1. Model 2, which does not contain any topological defects, was obtained by removing the three singly coordinated sulphur atoms from model 1 and rescaling this 197-atom model to the original density. This procedure did not affect the stability of the amorphous network.

In order to eliminate the chemical defects, we iteratively applied the following algorithm that utilizes the ideas Mousseau  used to create models of binary amorphous solids (e.g. a-SiO2) from one-component continuous random networks (e.g. a-Si) Barkema and Mousseau (2000). First, a sulphur atom was inserted in the middle of each As-As homopolar bond. Second, each S-S bond was replaced by a single sulphur atom located at its mid-point so that each local As-S-S-As configuration turned into As-S-As. Third, the distance between each newly introduced S atom and its two nearest arsenic atoms in the newly created As-S-As units was reduced in order to increase the bonding character of the As-S bonds stretched by the above manipulation. We set a constraint on the length of the modified As-S bonds so that it did not exceed 2.5 Å. Fourth, the modified configuration was relaxed in an MD run at $`T=300`$ K for 2.5 ps, until the potential energy reached a plateau. After the first iteration, the 200-atom sample (that we call model 3 in the following) contained only one As-As and one S-S bond that were spatially well separated (the minimum As-S distance among these four atoms was 4.6 Å). Only two iterations were sufficient in order to obtain a model with all-heteropolar bonds, which we refer to as model 4 in the following. The defect statistics for models 1-4 are summarized in Table 1.

### II.3 Data analysis

A common way to assess the quality of a structural model is to compare experimental and calculated static structure factors. We have calculated the structure factor $`S(Q)`$ by Fourier transforming the radial pair-correlation function $`g(r)`$ (also often called the pair- or radial distribution function) defined as (see, e.g., Refs. Waseda, 1986; Hansen and McDonald, 1986; McQuarrie, 2000):

$$g(r)=\frac{V}{4\pi r^2N^2}\underset{ij}{}\frac{b_ib_j}{b^2}\delta (rr_{ij}),$$
(4)
where the sum is over all pairs of atoms in the sample of volume $`V`$ separated by distance $`r_{ij}`$, $`N`$ is the total number of atoms and the angular brackets denote an ensemble average. In the case of neutron scattering, that is of interest here, $`b_i`$ is the coherent scattering length of atom $`i`$ and $`b`$ is the average scattering length. This function gives the probability of finding a pair of atoms a distance $`r`$ apart, relative to the probability expected for a completely random distribution of atoms at the same density. For a binary alloy, e.g. As2S3, it is of interest to decompose $`g(r)`$ in terms of the partial pair-correlation functions $`g_{\alpha \beta }(r)`$:

$$g(r)=\underset{\alpha }{}\underset{\beta }{}\overline{b}_\alpha \overline{b}_\beta g_{\alpha \beta }(r),$$
(5)
where the double sum is over atomic types and $`\overline{b}_\alpha =c_\alpha b_\alpha /b`$, with $`c_\alpha =N_\alpha /N`$ being the atomic fraction of $`\alpha `$ atoms. From Eq. (4), it follows that

$$g_{\alpha \beta }(r)=\frac{V}{4\pi r^2N^2c_\alpha c_\beta }\underset{i\alpha j\beta }{}\delta (rr_{i\alpha ,j\beta }),$$
(6)
where the index $`i\alpha `$ runs over $`\alpha `$-type atoms only. The values of the scattering lengths used here were $`b_{\mathrm{As}}=6.58`$ fm and $`b_\mathrm{S}=2.847`$ fm (see, e.g., Ref. nis, ). In practice, we use a standard algorithm, where the $`\delta `$-function in Eq. (6) is replaced by a function which is non-zero in a small range of separations, and a histogram is compiled of all pair separations falling within each such range (see e.g. Ref. Allen and Tildesley, 1987). Analogously, the bond-angle distribution function can be calculated as a histogram of all bond angles in the system.

While bond-angle distributions provide information on the short-range order of an amorphous material, ring statistics have been generally used as a measure of the medium-range order. An $`n`$-membered ring is a closed loop with $`n`$ atoms (or bonds). Here, we count only the shortest-path (irreducible) rings Franzblau (1991), i.e. those which do not have “shortcuts” across them. In order to identify such rings we use the algorithm due to Franzblau Franzblau (1991), as implemented in the program “statix” by Jungnickel Jungnickel ; Jungnickel et al. (1994). The basic idea is to travel along the network paths (bond chains) containing a tagged atom and identify all the rings of length up to a given maximum. For each ring, it can then be verified whether it is an irreducible one (containing no cross links).

Experiments also provide information on the vibrational and electronic densities of states (VDOS and EDOS) which can be compared with the results obtained from simulation. In addition to this, simulations allow one to assess the degree of localization of the vibrational and electronic eigenstates. We compute both the vibrational and electronic densities of states by using the following definition:

$$g(\omega )=C\underset{n}{}\delta (\omega \omega _n),$$
(7)
where the constant $`C`$ is determined by normalization, $`\omega _n`$ are eigenfrequencies of the Hessian (dynamical) matrix of an energy-minimum configuration in the case of the VDOS or Kohn-Sham eigenfrequencies (or energies) corresponding to this configuration in the case of the EDOS, and the sum is over all eigenstates. In practice, in order to obtain a smooth representaion of $`g(\omega )`$, the delta function in Eq. (7) is replaced by a Gaussian function centered at $`\omega _n`$.

In contrast to the eigenstates of a perfect crystal, that extend over the entire sample, some eigenstates in disordered solids are localized at relatively small groups of atoms. The degree of localization can be quantified by the inverse participation ratio that is defined in terms of dynamical-matrix eigenmodes or Mulliken partial charges, for vibrational or electronic excitations respectively. For a vibrational mode $`n`$, the inverse participation ratio can be defined Bell and Dean (1972) as

$$p_n^1=\left(\underset{i=1}{\overset{N}{}}|𝐮_i^{(n)}|^4\right)/\left(\underset{i=1}{\overset{N}{}}|𝐮_i^{(n)}|^2\right)^2.$$
(8)
When the displacement eigenvectors $`𝐮_i^{(n)}`$, $`n=1,2,\mathrm{},3N`$, are normalized to unity ($`_i|𝐮_i^{(n)}|^2=1`$), $`p_n^1=1`$ for a mode totally localized at one atom and $`p_n^1=1/N`$ for a completely extended mode, such as a rigid-body displacement.

In the case of the electronic properties, the linear combination of atomic orbitals (LCAO) concept employed in the DFTB program allows one to separate the contributions from individual atomic sites and orbitals to the total charge for a particular eigenstate, and to decompose the total EDOS in terms of the local electronic densities of states (LEDOS). Using the Mulliken population analysis (see, e.g., Ref. Szabo and Ostlund, 1982), the inverse participation ratio for an electronic state $`n`$ can be written as Cobb et al. (1996)

$$p_n^1=\underset{i=1}{\overset{N}{}}|q_i^{(n)}|^2,$$
(9)
where the contribution to state $`n`$ from atomic site $`i`$, $`q_i^{(n)}`$, can be expressed in terms of the wavefunction coefficients in the tight-binding basis $`c_{\mu n}`$ and the elements of the overlap matrix $`𝐒`$ :

$$q_i^{(n)}=\underset{\mu i,\nu }{}S_{\mu \nu }c_{\mu n}c_{\nu n}$$
(10)
Here, in the double sum, the index $`\mu `$ runs only over the atomic orbitals located on atom $`i`$ and the index $`\nu `$ goes over all orbitals. As in the case of the vibrational inverse participation ratio, the electronic $`p_n^1`$ is equal to $`1/N`$ for a totally delocalized mode and approaches unity with increasing degree of localization. The partial charges $`q_i^{(n)}`$ allow one to detect on which atoms most of the charge is localized for a particular eigenstate. By refraining from summing over the atomic orbitals, i.e. over $`\mu `$ in Eq. (10), one can identify the type of the atomic orbitals, e.g. s or p, most actively participating in an eigenstate. Analogously, the local EDOS for a particular orbital type can be obtained via the following expression :

$$g_\mu (\omega )=C\underset{n}{}\delta (\omega \omega _n)\underset{\nu }{}S_{\mu \nu }c_{\mu n}c_{\nu n}$$
(11)
## III Results

### III.1 Structure

By using the construction method described in Sec. II.2, we obtained four models of a-As2S3 which are distinguished by the presence and concentration of topological and chemical defects (see Table 1). We also created 60- and 100-atom models with similar concentrations of homopolar bonds as in models 1 and 2, and without coordination defects.

Fig. 1(a) shows that the pair-correlation function (PCF) corresponding to model 1 compares well with two independent neutron-scattering experimental results. The discrepancy between the two experimental PCFs allows one to estimate the uncertainty in the experimental data. The main difference between the experimental and simulated results is in the height of the first peak. Since the experimental PCFs are obtained by Fourier transforming the measured static structure factor, where the large-$`Q`$ oscillations are damped by applying a window function, this reduces the height of the first peak in $`g(r)`$ and also broadens its width.

Although the PCFs corresponding to models 2-4 are quite similar to that for model 1 (which is why we do not show here the PCFs for models 2 and 3), there is one conspicuous distinction in the shape of the first peak that depends on whether or not the system contains homopolar bonds (see Fig. 1(b)). While this peak is symmetric for model 4 with all heteropolar bonds, there is a shoulder on either side of the peak in the PCF for model 1. From Fig. 1(c), it is seen that the shoulders in the first peak of the total PCF originate from the homopolar As-As and S-S bonds which produce small peaks in the respective partial PCFs at this position. It is remarkable that the calculated PCF for model 1 virtually reproduces the right-hand side of the first peak in the PCF from experiment 1 (see Fig. 1(a)). This result supports one of the conclusions of Ref. Lee et al.,  (experiment 1) that the low- and high-$`r`$ sides of the base of the first peak in the PCF can be ascribed to S-S and As-As bonds, respectively. Table 2 further demonstrates that the agreement between the structural characteristics of model 1 and experiment 1 is very good and, in particular, that the As-S coordination numbers for these two samples are practically the same. The larger discrepancy in the S-As coordination number and the low-$`r`$ side of the first peak in the PCF arises from the relatively small system size and the fact that the numbers of As-As (nine) and S-S (six) homopolar bonds are not equal to each other in model 1. The position of the first peak in the partial PCF $`g_{\mathrm{S}\mathrm{S}}(r)`$ also plays a role here. As is seen from Fig. 1(c), this peak shifts towards the low-$`r`$ end when d orbitals on sulphur atoms are included into the basis set. When a $`T=300`$ K run is performed without the d orbitals in the basis set, the position of the first peak in $`g_{\mathrm{S}\mathrm{S}}`$ coincides with that of the first peak in $`g_{\mathrm{As}\mathrm{S}}`$, and the shoulder on the low-$`r`$ side of the simulated total $`g(r)`$ is not seen at all.

It is instructive to compare the structural data also in $`Q`$-space, as this often emphasizes features that are not obvious in an $`r`$-space representation. Fig. 2(a) shows the reduced structure factors (or interference functions) $`F(Q)=Q(S(Q)1)`$, related to the PCFs in Fig. 1(a) by a Fourier transform. Again, the agreement between model 1 and experiment 1 is very good. From the rate of decay of $`F(Q)`$ from experiment 2, it is apparent that the data in Ref. Iwadate et al., 1999 are reported for $`F(Q)`$ multiplied by a window function.

$`F(Q)`$ for model 1 exhibits a first-sharp diffraction peak (FSDP) at about the same position, $`Q1.5`$ Å-1, as found in the experiments. The magnitude of this peak depends on the system size and is expected to increase for a larger model. This statement is supported by the observation of this tendency as the peak develops in our 60-, 100-, and 200-atom models (see Fig. 3(a)). Fig. 3(b) demonstrates a systematic displacement in the position of the FSDP towards the high-$`Q`$ end as the number of defects is reduced from model 1 to model 4. In Ref. Tanaka, 1975, it was observed that the FSDP in X-ray diffraction intensity curves for an a-As2S3 thick (8 $`\mu `$m) film reversibly moved towards the low- and high-$`Q`$ end upon illumination and annealing, respectively. The result in Fig. 3(b) is consistent with the above observation, if we suppose that the defect concentration is reversibly increased and decreased upon illumination and annealing, respectively. The height of the measured Tanaka (1975) peak, however, increased as its position wavenumber, $`Q_1`$, decreased after illumination, while in the simulations we observed the opposite tendency for the height of the FSDP to increase upon elimination of defects and increasing $`Q_1`$. A possible reason for the different behavior of the height of the FSDP is that the simulations of the bulk a-As2S3 were performed at constant volume, while the experiment was done for an amorphous film at atmospheric pressure.

Another distinction between the different interference functions presented in Fig. 2 is seen in the range 7 Å-1 $``$ $`Q`$ $``$ 8 Å-1. $`F(Q)`$ appears to be very sensitive to structural differences in this particular range of wavenumbers, as is apparent from Fig. 2(b), where the interference function for model 1 is compared with that for model 4, and from Fig. 3(c,d), where $`F(Q)`$ is magnified in this $`Q`$-interval, and the differences between the curves are prominent. Although the differences between the partial interference functions for models 1 and 4 (shown in Fig. 2(c)) are each rather subtle in this $`Q`$-interval, they become more pronounced when combined into the total $`F(Q)`$ (see Fig. 2(b)). The small peak, which is seen in $`F(Q)`$ for model 1 at $`Q7.5`$ Å-1, diminishes from model 1 to 4, so that it is practically not seen in the case of the stoichiometric model 4 (see Fig. 3(d)). The presence and position of this small peak may be attributed to the presence and spatial distribution, respectively, of homopolar bonds in the system. Similar peaks are seen in $`F(Q)`$ at about $`Q=7.5`$ Å-1 for both experiments mentioned here (Fig. 2(a), Refs. Lee et al., ; Iwadate et al., 1999) and in the experiment reported in Ref. Haar, 2000. While, in all these independent experiments, these peaks virtually coincide, in the different models presented here they do not agree so well (see Fig. 3(c)), as, perhaps, can be expected in the case of small system sizes.

Another structural characteristic that is of interest, and that is easily accessible in computer simulations, is the bond-angle distribution (see Fig. 4). Although we have no experimental data for this distribution, the known structure of a corresponding crystal can serve as a guide in assessing the quality of our models — many statistical distributions associated with amorphous models agree overall with the respective broadened distributions for the counterpart crystals (see, e.g., Refs. Simdyankin et al., 2002, 2000), which also applies to the bond-angle distributions presented here. In addition to this, Fig. 4(c),(d) shows that the geometry optimization with DFTB results in a crystal structure that agrees with the experimental one to within about two percent, not only in bond distances and lattice constants, but also in bond angles.

It may appear reasonable to ascribe the asymmetry of the distributions for S-As-S and As-S-As angles in the form of the shoulders on the low-angle side to the presence of four-membered As-S-As-S rings, as has been observed in tetrahedrally bonded chalcogenide semiconductors, e.g. GeS2 Blaineau et al. (2003). Although such four-membered rings would definitely contribute to the low-angle part of the distribution due to geometrical constraints, their number in our models is not so large (see Table 3) and, for that reason, the relative fraction of angles involved in these rings is rather small (about 7 % of S-As-S angles and 13 % of As-S-As angles). We therefore conclude that the asymmetry of the heteropolar bond-angle distributions is inherent to this type of material, as is evidenced in the case of both crystal and amorphous structures.

Interestingly, there are no 12-membered rings in our models of a-As2S3, while only such rings exist in the crystal structure of orpiment. This is another strong piece of evidence that models 1-4 do not contain any memory of the initial crystalline atomic arrangement. Also there are no three-membered rings, that were previously reported to be found in a model of a-As2Se3 Li and Drabold (2000a), whose presence would contribute a few small angles and would increase the number of homopolar bonds.

Special significance can be attributed to the presence of five-membered rings in models 1 and 2 with an appreciable concentration of homopolar bonds (models with all-heteropolar bonds contain only an even number of atoms in all rings). When such rings share some of the bonds, the resulting local structure is close to that of cage-like molecules (e.g. As4S4 or As4S3), as found in the vapor phase and in some chalcogenide molecular crystals. Fig 5 (cf. Fig. 8.8(b) in Ref. Yannopoulos, 2003) shows two such bond-sharing rings. Upon breaking the two bonds connecting the rings to the rest of the network, the distance of 4.54 Å between the two freed arsenic atoms could be reduced, thus producing another As-As homopolar bond and this group of atoms would then form an As4S4 molecule. Evidence of the presence of such molecules in bulk AsxS1-x glasses from Raman-scattering experiments has recently been reported in Ref. Georgiev et al., 2003. Our result shows that the As4S4 fragments may not only form discrete cage-like molecules but also be embedded into the amorphous network. We verified that the vibrational signatures of the As4S4 fragment from models 1 and 2 are similar to those from an isolated As4S4 molecule, apart from a few very symmetric modes of the latter.

### III.2 Vibrational properties

The vibrational density of states (VDOS) for models 1 and 4 is shown in Fig. 6(a). It has the two-band form generally observed in amorphous semiconductors. The vibrational spectrum for our models is essentially superimposable on the calculated VDOS Li and Drabold (2000a) for a model of a-As2Se3 if the energy in Fig. 6(a) is downscaled by a factor of about 0.67. All main features — the position of the gap between the acoustic and optic bands, as well as the relative width and height of VDOS within these bands — agree with available inelastic neutron-scattering experimental data Isakov et al. (1993); Haar (2000). Note that the experimental curve in Fig. 6(a) corresponds to a measurement at room temperature, whereas the results obtained from simulation are calculated for an energy-minimum configuration in the harmonic approximation. An attempt to measure the VDOS of a-As2S3 at temperatures as low as 25 K was made in Ref. Haar, 2000, and the tendency for the narrowing and heightening of the optic band and the flattening of the top of the acoustic band was captured, although the experimental uncertainty was rather large.

The inverse participation ratios (IPR) (see Fig. 6(b),(c)) show that the vibrational eigenmodes are significantly localized in the gap between the acoustic and optic bands, and the high-$`E`$ end of the spectrum. The first three highest energy modes in model 1 are localized on S-S bonds, while the next two (with the largest IPR) are localized on IVAPs. The VDOS’s for models 1 and 4 differ mainly in the absence of the just-mentioned highest energy modes from the spectrum corresponding to the stoichiometric model 4. The highest energy mode ($`E=50.5`$ meV) in model 4 is localized on a relatively complex structure involving three AsS3 pyramids in a chain As-S-As-S-As, where both As-S-As angles (118 and 122) are at the large-$`\varphi `$ end of the bond-angle distribution shown in Fig. 4(d). Within the optic band, the modes with IPR greater than 0.2, at $`E=43.8`$ meV in model 1 and at $`E=42.9`$ and 45.7 meV in model 4, are localized at four-membered rings. In the band gap, the mode at the top of the acoustic band in model 1 is localized on an As-As-S-S chain, and the mode at the bottom of the optic band is localized on an IVAP. The mode at the top of the acoustic band in model 4 is predominantly localized on a four-membered ring, and the mode at the bottom of the optic band is almost entirely localized on a six-membered ring.

### III.3 Electronic structure

The electronic density of states for model 1, as well as the inverse participation ratios for these states, are shown in Fig. 7. The calculated total EDOS is in good agreement with the density of valence states Bishop and Shevchik (1975) measured by X-ray photoemission spectroscopy. The total EDOS is also very similar to that of arsenic selenide in Ref. Li and Drabold, 2000a, where an experimental result Liang (1975) for that material was presented to be in agreement with the calculated one.

The local EDOS’s for different elements and orbital types, shown in Fig. 7(a), confirm the analysis presented in Ref. Bishop and Shevchik, 1975. The top of the valence band is due to the non-bonding lone-pair p orbitals of the S atoms, and the rest of the valence band is attributed to the bonding p orbitals on the S and As atoms.

The s band is composed of two sub-bands. The low-$`E`$ sub-band at about -(15-12) eV is essentially an s type sulphur band, and the sub-band at about -(12-8) eV is predominately due to the arsenic s orbitals. In Ref. Li and Drabold, 2000a, the fact that the s band of selenium is below the s band of arsenic was attributed to the greater nuclear charge of Se. Since the electronic structure of arsenic sulphide, a compound containing a much lighter chalcogen, virtually coincides with that for arsenic selenide, the above explanation is incorrect. A strong repulsion between As and S/Se s levels due to chemical ordering is more likely to be responsible for the separation of the s band into high (As) and low (S/Se) sub-bands Bishop and Shevchik (1975). Note that the two s sub-bands are perfectly separated only when the chemical ordering is perfect, i.e. in models with all-heteropolar bonds, as seen in Fig. 8(d,e). The degree of admixture of As and S s orbitals within the low and high sub-bands, respectively, is about 30 % (see the “As, s” and “S, s” panels in Fig. 7(a)), again in agreement with Ref. Bishop and Shevchik, 1975.

The conduction band is composed of about equal contributions from the antibonding As and S p orbitals and the S d orbitals. Perhaps, if the As d orbitals were included in the basis set, there would be a contribution from them too. While this might not significantly affect the structural and ground-state electronic properties of our models, this remark could be of greater importance for excited-state simulations.

The EDOS’s for models 1-4 and for the crystal structure of orpiment are plotted in Fig. 8. It is seen that the overall similarity is preserved for all these structures. The main differences among the EDOS’s corresponding to the amorphous structures are the widening of the optical band gap (see also Table 4) and the clearing of the gap within the low-energy s-band as the number of defects diminishes.

Localization of the electronic states near the optical band-gap edges is of great interest for studies of photoinduced phenomena. A close-up of the inverse participation ratios at energies near the band edges for models 1-4 is shown in Fig. 9. If topological (or coordination) defects are present in a model, as in model 1, some of the states, especially at the bottom of the conduction band, are localized at them (see Fig. 9(a)). This tendency was also emphasized in Ref. Li and Drabold, 2000a. A comparable, or even greater degree of localization, is observed in model 2 (see Fig. 9(b)) where there are no coordination defects, but there is an appreciable concentration of homopolar bonds (or chemical defects). As the number of chemical defects goes to zero from model 2 to model 4, it is seen that localization at the top of the valence band remains qualitatively similar, whereas at the bottom of the conduction band it becomes less pronounced (see Fig. 9(b)-(d)).

The general picture is that, at the top of the valence band, the eigenstates are predominantly localized at what can be called sulphur-rich regions, where several sulphur atoms are closer than about 3.45 Å, i.e. their interatomic distances are on the low-$`r`$ side of the second peak in $`g_{\mathrm{S}\mathrm{S}}(r)`$ shown in Fig. 1(c) or some of these atoms form homopolar S-S bonds. For instance, most of the HOMO level in model 1 is localized at two sulphur atoms separated by 3.42 Å and which are part of the molecule-like fragment depicted in Fig. 5. By inspecting the projected (local) IPRs in Fig. 7(b) at the optical gap edges, it is seen that the IPRs are greatest for the S atoms. It appears that the localization at the top of the valence band is facilitated by the proximity of the lone-pair p orbitals in the sulphur-rich regions.

At the bottom of the conduction band, the states tend to localize at four-membered rings in all models, and at S-S homopolar bonds (some of these bonds are in five-membered rings) and IVAPs when such defects are present. In model 4, all three conduction-band states with an IPR greater than 0.025 (see Fig. 9(d)) are localized at four-membered rings.

## IV Conclusion

We have generated several models of amorphous arsenic sulphide by using a density-functional-based tight-binding method. All models agree very well with the neutron-scattering experimental structural data. We observe a tendency for formation of quasi-molecular structural groups which suggests that amorphous chalcogenides can be viewed as nanostructured materials. Vibrational properties are also in agreement with experimental results.

In models containing both homopolar bonds and topological defects, a significant degree of electronic-state localization has been observed near both band-gap edges. Although the coordination-number defects are optically active, their presence may not be necessary for exhibiting photostructural changes when there is a sufficient concentration of homopolar bonds in the material. This statement is supported by the observation that, upon removal of the coordination defects from the system, the degree of electronic-state localization is not reduced in the resultant continuous network model with homopolar bonds. Furthermore, the valence-alternation defect concentration is estimated to be rather small (1017 cm-3 in Ref. Feltz, 1993) compared to the atomic density of about $`2\times 10^{25}`$ cm-3. This indicates that, in the volume occupied by our 200-atom models, it is less likely to find a topological defect than to come across none.

A stoichiometric continuous network model has allowed us to identify the structural motifs where electronic eigenstates predominantly localize at the optical band edges, in the absence of coordination and chemical defects. These are sulphur-rich regions for the top of the valence band and four-membered rings for the bottom of the conduction band. Electronic properties of this glass model with all-heteropolar bonds are very similar to those of the corresponding crystalline phase, orpiment, most notably the clean gaps in both s and p bands. Although the valence band in this case contains about as many localized states as in models with defects, the conduction band has very few of them. It is expected that, if there were no four-membered rings in this structure, all states in the conduction band would be virtually delocalized.

Therefore we conclude that perhaps the dominant contribution to photo-induced effects originates from the presence of electronic states localized in the vicinity of homopolar bonds, in support of the theoretical models where the photo-induced structural changes are attributed to the presence of homopolar bonds in these materials (see, e.g., Refs. Kolobov, 2003; Shpotyuk, 2003). Although electronic states can also localize in all-heteropolar regions and in the vicinity of the topological defects, the contribution of such states is likely to be rather small due to the low degree of localization in the conduction band and the low concentration of such defects, respectively. Verification of this conjecture requires excited-state calculations and is beyond the scope of the present paper. We plan to do these calculations in the future.

## Acknowledgments

S.I.S. is grateful to the EPSRC for financial support. We thank the British Council and DAAD for provision of financial support.


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# An example of Fourier–Mukai partners of minimal elliptic surfaces 11footnote 12000 Mathematics Subject Classification. Primary: 14J27, 14E26

## 1 Introduction

Let $`X`$ be a smooth projective variety over $``$. The derived category $`D(X)`$ of $`X`$ is a triangulated category whose objects are bounded complexes of coherent sheaves on $`X`$. A *Fourier–Mukai (FM) transform* relating smooth projective varieties $`X`$ and $`Y`$ is an equivalence of triangulated categories $`\mathrm{\Phi }:D(X)D(Y)`$. If there exists an FM transform relating $`X`$ and $`Y`$, we call $`X`$ an *FM partner* of $`Y`$. We also say that $`X`$ and $`Y`$ are *D-equivalent*. Moreover we say that $`X`$ and $`Y`$ are *K-equivalent* if there exist a smooth projective variety $`Z`$ and birational morphisms $`f:ZX`$, $`g:ZY`$ such that $`f^{}K_Xg^{}K_Y`$. It is conjectured by Kawamata (Conjecture 1.2 in ) that given birationally equivalent smooth projective varieties $`X`$ and $`Y`$, they are D-equivalent if and only if they are K-equivalent. In this note, we construct a counterexample to his conjecture. More precisely, we have:

###### Main Theorem .

1. Let $`p`$ be a positive integer. Then there is a rational elliptic surface $`S(p)`$ such that $`S(p)`$ has a singular fiber of type $`{}_{p}{}^{}I_{0}^{}`$ and at least three non-multiple singular fibers of different Kodaira’s types.
2. Let $`N`$ be a positive integer and $`p`$ a prime number such that $`p>6(N1)+1`$. Then there are rational elliptic surfaces $`T_i`$, $`(1iN)`$ such that $`T_i\cong ̸T_j`$ for $`ij`$ and every $`T_i`$ is an FM partner of $`S(p)`$. As a special case, $`S=S(11)`$ has an FM partner $`T`$ such that $`T\cong ̸S`$. These $`S`$ and $`T`$ are birational, D-equivalent but not K-equivalent.

Note that if $`X`$ and $`Y`$ are K-equivalent, they are isomorphic in codimension $`1`$ (Lemma 4.2, ). In particular, if surfaces $`S`$ and $`T`$ are not isomorphic, they are not K-equivalent. Hence, in (ii), the statement for $`p=11`$ follows from the one for arbitrary $`p`$.

Before ending Introduction, we give a few remarks to Main Theorem. For a smooth projective variety $`X`$, it is an interesting problem to find the set of isomorphic classes of FM partners of $`X`$. In connection with this problem, we have the following.

###### Theorem 1.1 (Theorem 1.1,  and Theorem 1.6, ).

Assume that $`X`$ and $`Y`$ are D-equivalent smooth projective surfaces but not isomorphic to each other. Then we know that one of the following holds.

1. $`X`$ and $`Y`$ are K3 surfaces.
2. $`X`$ and $`Y`$ are abelian surfaces.
3. $`X`$ and $`Y`$ are elliptic surfaces with the non-zero Kodaira dimension $`\kappa (X)=\kappa (Y)`$.

Using Theorem 1.1, we obtain the complete answer to the problem mentioned above in dimension $`2`$ (, see also ). It is well-known that the cases (i) and (ii) in Theorem 1.1 really occur. More strongly, we have:

###### Theorem 1.2 ( and ).

Let $`N`$ be a positive integer. Then there are K3 (respectively, abelian) surfaces $`T_i`$, $`(1iN)`$ such that $`T_i\cong ̸T_j`$ for $`ij`$ and all $`T_i`$’s are D-equivalent each other.

Our Main Theorem means that the case (iii) in Theorem 1.1 really occurs, and a similar result to Theorem 1.2 is true for elliptic surfaces.

In contrast to Main Theorem and Theorem 1.2, it is predicted that given a smooth projective variety $`X`$, the set of isomorphic classes of FM partners of $`X`$ is finite. Actually this is known for the $`2`$-dimensional case ( and ).

### Notation and conventions.

All varieties are defined over $``$ and “elliptic surface” always means “relatively minimal elliptic surface” in this note. For a set $`I`$, we denote by $`|I|`$ the cardinality of $`I`$.

## 2 The proof of Main Theorem

We need some standard notation and results before giving the proof. Let $`\pi :SC`$ be an elliptic surface. For an object $`E`$ of $`D(S)`$, we define the fiber degree of $`E`$

$$d(E)=c_1(E)f,$$

where $`f`$ is a general fiber of $`\pi `$. Let us denote by $`\lambda _{S/C}`$ the highest common factor of the fiber degrees of objects of $`D(S)`$. Equivalently, $`\lambda _{S/C}`$ is the smallest number $`d`$ such that there is a holomorphic $`d`$-section of $`\pi `$. For integers $`a>0`$ and $`i`$ with $`i`$ coprime to $`a\lambda _{S/C}`$, by  there exists a smooth, 2-dimensional component $`J_S(a,i)`$ of the moduli space of pure dimension one stable sheaves on $`S`$, the general point of which represents a rank $`a`$, degree $`i`$ stable vector bundle supported on a smooth fiber of $`\pi `$. There is a natural morphism $`J_S(a,i)C`$, taking a point representing a sheaf supported on the fiber $`\pi ^1(x)`$ of $`S`$ to the point $`x`$. This morphism is a minimal elliptic fibration (). Put $`J^i(S):=J_S(1,i)`$. Obviously, $`J^0(S)J(S)`$, the Jacobian surface associated to $`S`$, and $`J^1(S)S`$.

Fix an elliptic surface with a section $`\pi :BC`$. Let $`\eta =\mathrm{Spec}k`$ be the generic point of $`C`$, where $`k=k(C)`$ is the function field of $`C`$, and let $`\overline{k}`$ be the algebraic closure of $`k`$. Put $`\overline{\eta }=\mathrm{Spec}\overline{k}`$. We define the *Weil–Chatelet group* $`WC(B)`$ by the Galois cohomology $`H^1(G,B_\eta (\overline{k}))`$. Here $`G=\mathrm{Gal}(\overline{k}/k)`$ and $`B_\eta (\overline{k})`$ is the group of points of the elliptic curve $`B_\eta `$ defined over $`\overline{k}`$. Suppose that we are given a pair $`(S,\phi )`$, where $`S`$ is an elliptic surface $`SC`$ and $`\phi `$ is an isomorphism $`J(S)B`$ over $`C`$, fixing their $`0`$-sections. Then we have a morphism

$$B_\eta \times S_\eta J(S)_\eta \times S_\eta S_\eta .$$

Here the first morphism is induced by $`\phi ^1\times id_S`$ and the second is given by translation. We obtain a principal homogeneous space $`S_\eta `$ of $`B_\eta `$. Since this correspondence is invertible and the group $`H^1(G,B_\eta (\overline{k}))`$ classifies isomorphic classes of principal homogeneous spaces of $`B_\eta `$, we know that $`WC(B)`$ consists of all isomorphic classes of pairs $`(S,\phi )`$. Here two pairs $`(S,\phi )`$ and $`(S^{},\phi ^{})`$ are *isomorphic* if there is an isomorphism $`\alpha :SS^{}`$ over $`C`$, such that $`\phi ^{}\alpha _{}=\phi `$, where $`\alpha _{}:J(S)J(S^{})`$ is the isomorphism induced by $`\alpha `$ (fixing $`0`$-sections).

There is a short exact sequence (page 185,  or page 38, )

$$0\mathrm{S}\mathrm{h}(\mathrm{B})\mathrm{W}\mathrm{C}(\mathrm{B})\underset{\mathrm{t}\mathrm{C}}{}\mathrm{H}_1(\mathrm{B}_\mathrm{t},/)0,$$

if $`B`$ is not the product $`C\times E`$, where $`E`$ is an elliptic curve. The group $`\mathrm{S}\mathrm{h}(\mathrm{B})`$ is called *Tate–Shafarevich group* and it is the subgroup of $`WC(B)`$ which consists of all isomorphic classes of pairs $`(S,\phi )`$ such that $`S`$ does not have multiple fibers. For a rational surface $`B`$, it is known that $`\mathrm{S}\mathrm{h}(\mathrm{B})`$ is trivial (Example 1.5.12, ).

Now we are in position to prove Main Theorem.

###### Proof.

(i) By the Persson’s list , there is a rational elliptic surface $`BC`$ having a section and three singular fibers of type $`III^{}`$, $`I_2`$, $`I_1`$ (there are many other choices for $`B`$). Fix a point $`t_0C`$ such that $`B_{t_0}`$ is smooth. Take an element $`\xi =(\xi _t)`$ of $`WC(B)_{tC}H_1(B_t,/)`$ such that $`\xi _{t_0}`$ is of order $`p`$ and $`\xi _t=0`$ for other $`t`$. Then the surface $`\pi :S(p)C`$ corresponding to $`\xi `$ is an elliptic surface with desired singular fibers. We can check that $`S(p)`$ is rational, for instance, by Proposition 1.3.23, .

(ii) Put $`S=S(p)`$. Because every $`(1)`$-curve on $`S`$ is a $`p`$-section of $`\pi `$, we know that $`\lambda _{S/C}=p`$. For $`i`$, there is an isomorphism $`\phi _i:J(J^i(S))B`$ such that $`(J^i(S),\phi _i)`$ corresponds to $`i\xi WC(B)`$ (, page 38). By Theorem 2.2, each $`J^i(S)`$ is mutually D-equivalent for $`1i<p`$. We can also conclude that $`J^i(S)`$ is rational, since $`\kappa (J^i(S))=\mathrm{}`$ and the Euler numbers $`e(J^i(S))`$ and $`e(S)`$ coincide by Proposition 2.3,  (we can check the rationality also by using Proposition 1.3.23, ). Put

$$I=\{1,\mathrm{},p1\},I(a)=\left\{iI\right|J^i(S)J^a(S)\}$$

for $`aI`$. Then there are $`i_1,\mathrm{},i_MI`$ such that $`I=_{k=1}^MI(i_k)`$ (disjoint union).

###### Claim 2.1.

For all $`aI`$, $`|I(a)|6`$.

If Claim 2.1 is true, we have $`6M|I|=p1`$. By the assumption $`p>6(N1)+1`$, we have $`MN`$, which completes the proof of Main Theorem.

Let us start the proof of Claim 2.1.

### Step 1.

For each $`iI(a)`$, we fix an isomorphism $`\alpha _i:J^a(S)J^i(S)`$. Because the rational surface $`J^a(S)`$ has a unique elliptic fibration, there exists $`\delta \mathrm{Aut}C`$ such that the following diagram is commutative.

This makes the following diagram commutative.

By our assumption, $`J(J^a(S))`$ has at least three singular fibers of different Kodaira’s types. Hence $`\delta `$ must be the identity on $`C^1`$ and then we can say that every $`\alpha _i`$ is an isomorphism over $`C`$.

### Step 2.

By Step 1, we know that $`\phi _i\alpha _i\phi _a^1`$ is an automorphism of $`B`$ over $`C`$, fixing the $`0`$-section. Put $`\gamma _i=\phi _i\alpha _i\phi _a^1`$.

Suppose $`\gamma _i=\gamma _j`$ for $`i,jI(a)`$, then by the isomorphism $`\alpha _j\alpha _i^1`$, we see that $`(J^i(S),\phi _i)`$ is isomorphic to $`(J^j(S),\phi _j)`$ and hence $`i\xi =j\xi `$ in $`WC(B)`$. Because the order of $`\xi `$ is $`p`$, we obtain $`i=j`$. Since the order of the group of automorphism of $`B`$ over $`C`$ fixing the 0-section is at most 6, we get $`|I(a)|6`$. This finishes the proof. ∎

###### Theorem 2.2 (Proposition 4.4, ).

Let $`\pi :SC`$ be an elliptic surface and $`T`$ a smooth projective variety. Assume that the Kodaira dimension $`\kappa (S)`$ is non-zero. Then the following are equivalent.

1. $`T`$ is an FM partner of $`S`$.
2. $`T`$ is isomorphic to $`J^b(S)`$ for some integer $`b`$ with $`(b,\lambda _{S/C})=1`$.

I would like to express my hearty thanks to Professors Akira Ishii, Noboru Nakayama and Takeshi Kajiwara for useful conversation. I am very grateful to the referee for his/her invaluable suggestions.

Department of Mathematics, Kyoto University, Kyoto, 606-8502, Japan
hokuto@kurims.kyoto-u.ac.jp


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# Transverse radial expansion in nuclear collisions and two particle correlations

(October 28, 2005)

## Abstract

At the very first stage of an ultra-relativistic nucleus-nucleus collision new particles are produced in individual nucleon-nucleon collisions. In the transverse plane, all particles from a single $`NN`$ collision are initially located at the same position. The subsequent thermalization and transverse radial expansion of the system create strong position-momentum correlations and lead to characteristic rapidity, transverse momentum, and azimuthal correlations among the produced particles.

The physics of the high energy heavy ion collisions attracts strong attention of the physics community as creation of a new type of matter, the Quark-Gluon Plasma, is expected in such collisions. During the last few years of Au+Au collisions at the BNL Relativistic Heavy Ion Collider (RHIC) many new phenomena has been observed, such as strong elliptic flow star-flow1  and suppression of the high transverse momentum two particle back-to-back correlations star-highpt . These observations strongly indicate that a dense partonic matter has been created in such high energy nuclear collisions. Parton re-interactions lead to pressure build-up and the system undergoes longitudinal and transverse expansion, the latter leading to an increase in the particle final transverse momenta. The thermalization time of the system is estimated to be smaller than 1 fm/c hydroreview . Here, we mostly discuss the effect of the transverse radial expansion, neglecting a possible azimuthal dependence in the transverse expansion velocity field, which is mostly important for the anisotropic flow study. Usually the transverse expansion is studied via detailed analysis of single particle transverse momentum spectra, most often using thermal parameterization suggested in thermal-ssh . Transverse expansion also causes the transverse momentum dependence of the HBT radii hbtradii-pt . In this paper we note that the transverse radial expansion should also lead to characteristic rapidity, transverse momentum, and azimuthal angle (long range, as opposed to the HBT like scale) two-particle correlations. Those correlations are of a totally new type (compared to what is usually discussed) having the nature of the correlations among particles placed at the same spatial location in the rapidly expanding dense medium.

The origin of these correlations can be described as follows: at the first stage of a AA collision many individual nucleon-nucleon collision happen. The strings stretched and new particles are produced (partons are freed; the exact mechanism of the particle production is not important for the presentation of the main idea of this paper). Due to a rapid thermalization, the newly produced particles become “frozen in” the medium, preserving all the correlations between them, e.g. the correlations due to the conservation laws of electric and/or baryon charges, strangeness, etc. The relative particle position (in the transverse plane) could be only modified by particle diffusion during the system evolution before the final freeze-out (for a more detailed discussion of the role of the thermalization time and diffusion see later in the paper). Then the transverse expansion of the system would create strong position-momentum correlations in the transverse plane: in general, farther from the center axis of the system a particle is produced initially, on average the larger (transverse, in radial outward direction) push it receives from other particles during the system evolution. It is common hydroreview  that the radial expansion collective velocity is parameterized by monotonically increasing function of the radial distance, though some deviations from that could be possible at very large distances due to low density at the periphery of the system. All particles produced from the same string (from the same $`NN`$ collision) have initially the same spatial position in the transverse plane. Consequently, all particle from the same string gets on average the same push and thus become correlated. Correlated pairs of particles, being produced at the same place, for example containing $`s`$ and $`\overline{s}`$quarks, would be boosted in the same direction and become azimuthally correlated, etc..

Note that in rapidity space the correlations due to described mechanism could extend up to the length of the entire string. For simplicity, in the most of the discussion below we assume the radial expansion of the system to be boost invariant. The ’push’ is in the transverse direction, and on average does not affects the longitudinal momentum component.

Based on the above mentioned ideas it appears a simple picture of $`AA`$ collisions, which could be considered in some sense as a next order approximation to a simple superposition of independent $`NN`$ collisions often use as a base line in correlation studies of $`AA`$ collisions. In this picture, the particles produced in each independent collision are boosted in the radial direction depending to the location of the collision in the transverse plane and the transverse expansion velocity profile. It corresponds to non-zero space-momentum correlations in the transverse plane, $`x_i,\mathrm{\Delta }p_{t,i}0`$ ( see wiggle  as an example of the role of space-momentum correlations in the development of directed flow). As discussed below this picture leads to many distinctive phenomena, most of which can be studied by means of two (and many-) particle correlations.

Two particle transverse momentum correlations. The single particle spectra are affected by radial flow in such a way that the effective slope as well as the mean transverse momentum are mostly sensitive to the average expansion velocity squared (the validity of this approximation is discussed in more detail below) and to much lesser extend to the actual velocity profile (dependence of the expansion velocity on the radial distance from the center axis of the system). The two-particle transverse momentum correlations vkr , $`p_{t,1}p_{t,2}p_{t,1}p_{t,2}\delta p_{t,1}\delta p_{t,2}`$, would be sensitive mostly to the variance in collective transverse expansion velocity, and thus are more sensitive to the actual velocity profile. Simple estimates show that the corresponding contribution could be comparable in magnitude to the primordial correlations existed in $`NN`$ collisions. For a rough estimate one can use a relation

$$p_t_{AA}p_t_{NN}+\alpha v^2,$$
(1)
where the coefficient $`\alpha `$ is of the order of typical particle mass, and $`v`$ being the expansion velocity. Then the correlation between transverse momenta of two particles would be

$$\delta p_{t,1}\delta p_{t,2}_{AA}D_{N_{coll}}(\delta p_{t,1}\delta p_{t,2}_{NN}+\alpha ^2\sigma _{v^2}^2).$$
(2)
The factor $`D`$,

$$D_{N_{coll}}=\frac{n(n1)_{NN}}{(N_{coll}1)n_{NN}^2+n(n1)_{NN}},$$
(3)
takes into account the dilution of the correlations due to a mixture of particles from $`N_{coll}`$ uncorrelated $`NN`$ collisions, and that in an individual $`NN`$ collision the mean number of particle pairs, $`n(n1)_{NN}`$, on average is larger than the mean multiplicity squared, $`n_{NN}^2`$ (see also nu-method ; gavin03 ). For a linear velocity profile, $`\sigma _{v^2}^2=v^2^2/3`$. Taking into account that the increase in the average transverse momentum due to the radial expansion is of the order of 20–30%, one concludes that the two terms in Eq. 2 could be of the same order of magnitude: an increase in the relative correlations, $`\alpha ^2\sigma _{v^2}^2/p_t^2`$, could be of the order of 1–3%, similar to the value of $`\delta p_{t,1}\delta p_{t,2}_{NN}/p_t^2(0.12)^2`$, measured at ISR isrpp . Thus, the correlations due to transverse expansion could be the major part in the observed centrality dependence of the mean $`p_t`$ fluctuations/correlations observed at the SPS and RHIC (for recent results, see mptreviewQM2004 ).

More accurate estimates can be obtained employing a thermal model presented in thermal-ssh . In this approach particles are produced by freeze-out of the thermalized matter at temperature $`T`$, approximated by a boosted Boltzmann distribution. Assuming boost-invariant longitudinal expansion and freeze-out at constant proper time, one finds, up to irrelevant constants, for single particle spectra:

$$\frac{d^2N}{dp_t^2d\varphi }_0^Rr𝑑r_0^{2\pi }𝑑\varphi _bm_tK_1(\beta _t)e^{\alpha _t\mathrm{cos}(\varphi _b\varphi )},$$
(4)
where $`\rho _t`$ is the transverse flow rapidity, $`\varphi _b`$ is the boost direction, $`\alpha _t=(p_t/T)\mathrm{sinh}(\rho _t)`$, and $`\beta _t=(m_t/T)\mathrm{cosh}(\rho _t)`$. It also assumes a uniform matter density within a cylinder, $`r<R`$, and a power law transverse rapidity flow profile $`\rho _t=\rho _{t,max}(r/R)^n`$.

In such a model, the mean transverse momentum is given by expression:

$$p_t=\frac{𝑑𝐩_t𝑑\rho _t𝑑\varphi _b\rho _t^{2/n1}p_tm_tK_1(\beta _t)e^{\alpha _t\mathrm{cos}(\varphi _b\varphi )}}{𝑑𝐩_t𝑑\rho _t𝑑\varphi _b\rho _t^{2/n1}m_tK_1(\beta _t)e^{\alpha _t\mathrm{cos}(\varphi _b\varphi )}}.$$
(5)
The contribution of the transverse expansion to the two particle mean transverse momentum correlations (both particles are from the same $`NN`$ collision, the dilution factor, Eq. 3, to be applied afterward) can be written as:

$$\delta p_{t,1}\delta p_{t,2}=\frac{𝑑\rho _t𝑑\varphi _b\rho _t^{2/n1}𝑑𝐩_{t,1}𝑑𝐩_{t,2}(\delta p_{t,1}\delta p_{t,2})m_{t,i}K_1(\beta _{t,1})e^{\alpha _{t,1}\mathrm{cos}(\varphi _b\varphi _1)}m_{t,2}K_1(\beta _{t,2})e^{\alpha _{t,2}\mathrm{cos}(\varphi _b\varphi _2)}}{𝑑\rho _t𝑑\varphi _b\rho _t^{2/n1}𝑑𝐩_{t,1}𝑑𝐩_{t,2}m_{t,1}K_1(\beta _{t,1})e^{\alpha _{t,1}\mathrm{cos}(\varphi _b\varphi _1)}m_{t,2}K_1(\beta _{t,2})e^{\alpha _{t,2}\mathrm{cos}(\varphi _b\varphi _2)}}.$$
(6)
This equation additionally assumes that during the expansion time (before the freeze-out) the particles originated from the same $`NN`$ collision do not diffuse far one from another compared to the system size. We discuss this assumption in more detail later in this paper.

The results of the numerical calculations based on the above equations are presented in Figs. 1 and 2 as function of $`\rho _t^2=\rho _t^2(4n+4)/(2+n)^2`$. The results are shown for two different velocity (transverse rapidity) profiles, $`n=2`$, and $`n=0.5`$.

One observes that indeed for all the particle types presented, $`p_t`$ depends very weakly on the actual profile. On opposite, the correlations are drastically different for two cases presented.

Rapidity correlations. Charge balance functions. The transverse expansion ’push’ consists of many individual collisions. It leads not only to the increase of the transverse momentum but also to the particle diffusion in the rapidity space. We do not consider the effect of such diffusion in this discussion concentrating only on the effect of the transverse radial push. We define the balance function as

$$B_{ab}(x_b;x_a)=\rho _{2,ab}(x_a,x_b)/\rho _{1,a}(x_a)\rho _{1,b}(x_b).$$
(7)
Very roughly, $`B_{ab}(x_b;x_a)`$ has a meaning of a distribution of the ’associated’ particles $`b`$ under condition of a ’trigger’ particle $`a`$ to be found at the location $`x_a`$. (The charge balance function introduced in balance  can be written as $`B(b|a)=(1/2)(B_++B_+B_{++}B_{})`$.) Note that due to the ’normalization’ to the number of ’trigger’ particles, the balance function is the same for any superposition of independent $`NN`$ collisions. The transverse expansion leads to the narrowing of the charge balance function balance2 . In our simple picture the width of the balance function would be roughly inversely proportional to the transverse mass as follows from the relation

$$\mathrm{\Delta }p_z=m_t\mathrm{sinh}(\mathrm{\Delta }y)m_t\mathrm{\Delta }y.$$
(8)
The width decreases as the mean transverse mass increases due to transverse expansion. This effect is consistent with the experimentally observed narrowing of the balance function with centrality star-balance1 . Note that because the charge balance function is normalized to unity, the narrowing of the correlations means an increase in the magnitude of the two particle correlation function. In its turn it means an enhancement of the net charge multiplicity fluctuations if measured in a rapidity region compared or smaller than the correlation length (1–2 units of rapidity). This observation might be an explanation for the centrality dependence of the net charge fluctuations measured at RHIC star-mult-fluc .

Azimuthal correlations. As all particles from the same $`NN`$ collisions are pushed in the same direction (radially in the transverse plane) they become correlated in azimuthal space. The correlations can become really strong for large transverse flow as shown in Fig. 2 (again, for particles originated from the same spatial position in the transverse plane).

Fig. 3 shows the strength of the azimuthal correlation in terms of the first two harmonics.

$`\mathrm{cos}(\mathrm{\Delta }\varphi )`$ reaches quite large values (even if one takes into account a dilution factor, $`D1/150`$ for central Au+Au collisions). If the average would be taken over all particles including the particles from other $`NN`$ collisions, the momentum conservation contribution momcons  can not be neglected; it can greatly reduce the effect. Note, however, that the momentum conservation effects are expected to be small for the (azimuthal) charge balance function. In this case both correlated particles originate from the same $`NN`$ collision and the results presented in Fig. 3 are valid. In our model $`\mathrm{cos}(\mathrm{\Delta }\varphi )`$ should strongly depend on the particle mass and its transverse momentum. Identified particle correlation study would be of great interest in this respect.

The second harmonic in the azimuthal correlations generated by radial expansion is of a particular interest as it would contribute to the measurements of elliptic flow. The numbers from Fig. 3 corresponding to $`\rho _t^20.3`$ are comparable with the estimates of the strength of non-flow type azimuthal correlation estimates made in star-flow-PRC . Thus the azimuthal correlations generated by transverse expansion could be a major contributor to the non-flow azimuthal correlations. More importantly, this contribution would depend on centrality (following the development of radial flow), unlike many other non-flow effects. Note, however, that the typical elliptic flow centrality dependence (rise and fall) is different from that of the correlations due to transverse radial expansion (continuous increase of $`N_{coll}\mathrm{cos}(2\mathrm{\Delta }\varphi )`$).

Thermalization time. Diffusion. The magnitude of the correlations due to transverse expansion should be sensitive to the system thermalization time and the particle diffusion in the thermalized matter during the expansion; the azimuthal correlations would be the most interesting/useful for such a study. The dependence on the thermalization time comes from the following. Somewhat exaggerating, one can imagine that just after the collision, newly produced particles (’freed’ partons) experience free streaming for some period of time before the thermalization happens. After that moment the particles become frozen into hydrodynamic type cell and an expansion starts with all the consequences discussed in the first part of this paper. The effect of the free streaming phase would be a diffusion in the transverse plane of the particles created initially at the same position (of the typical hadronic size). Such a diffusion would lead to a broadening of the azimuthal correlations. Many current estimates give the thermalization time of the order of or smaller than 1 fm/c hydroreview . Such a short thermalization time would be difficult to observe, but in any case the corresponding measurements would be of great interest giving an independent limit to this important parameter.

Single jet tomography? We could go even further with our speculations. Jet tomography of nuclear collisions is a popular subject based on the jet quenching phenomena. For such study it would be very useful to find an observable that is correlated to the space point where the hard collision occurred. It seems that the correlations due to transverse expansion provide such a possibility. One has to correlate the jet (high $`p_t`$ hadron) yield with mean transverse momentum of particles taken at different rapidity (but better at similar azimuthal angle). In the same $`NN`$ collision where the high $`p_t`$ particle is emitted, the soft particles are produced as well. Those soft particles experience the transverse ’push’ corresponding to the spatial position in the transverse plane where the original $`NN`$ collision happens to be. Then the mean transverse momentum of the associated particles would provide the information on how close to the center of the system the collision occurred.

Summary. Expansion of the dense system created at the initial stage of a high energy nucleus-nucleus collision leads to strong position-momentum correlations. As all particles from the same $`NN`$ collision are produced at the same position in the transverse plane, they get a similar radial push during the expansion stage. It creates rapidity, azimuthal angle, and transverse momentum correlations. The correlations extend over wide rapidity range. The picture is not boost-invariant, as the initial geometry of the source and particle densities change with rapidity leading to a rapidity dependent radial expansion.

The above described picture of $`AA`$ collisions has many interesting observable effects, only a few mentioned in this paper. The picture become even richer if one looks at the identified particle correlations. Many questions require a detailed model study, but the approach opens a potentially very interesting possibility to address the initial conditions and the subsequent evolution of the system created in an $`AA`$ collision.

###### Acknowledgements.

Fruitful discussions with R. Bellwied, S. Gavin, and C. Pruneau, and critical comments of U. Heinz are gratefully acknowledged. This work was supported in part by the U.S. Department of Energy Grant No. DE-FG02-92ER40713.


text:
# Mapping the cold molecular gas in a cooling flow cluster: Abell 1795

## 1 Introduction

### 1.1 Abell 1795

The rich cluster of galaxies Abell 1795 is thought to be the site of a cooling flow, since the temperature measured from X-ray emission is dropping by a factor 3 towards the core, at about 140 kpc from the centre (e.g. Tamura et al 2001). Fabian et al (2001) discovered with the Chandra satellite a $`40^{\prime \prime }`$ long ($``$60 kpc, with an adopted Hubble constant of H0 = 75 km/s/Mpc) X-ray filament in its core, coinciding with an Hα+NII filament previously found by Cowie et al. (1983). This filament is also conspicuous in the U-band (McNamara et al 1996a), and the site of star formation: the blue continuum along the edges of the radio lobes are resolved into bright knots with the Hubble Space Telescope (HST). The absence of polarized light rules out that the U-band continuum is only due to scattered light from an active nucleus (McNamara et al. 1996b). The cD galaxy, a little South of the Northern peak of the filament, has a positive peculiar velocity with respect to the rest of the cluster galaxies (Oegerle & Hill 1994), and is probably oscillating around the cluster core. The gas filament has a velocity centred on the cluster mean velocity, and may also be sloshing in the cluster potential (Markevitch et al. 2001). The radiative cooling time of the X-ray emitting gas in the filament is about $`3\times 10^8`$ yr, quite similar to the dynamical age of the filament (ratio of length to velocity). This supports the cooling flow model, in which the gas is presently cooling from the hot cluster gas. The optical filaments are intimately related to the radio jets and lobes from the radiosource 4C+26.42 (vanBreugel et al. 1984, Ge & Owen 1993, Mc Namara et al 1996). The blue emission is aligned along the edges of the radio lobes, while dust lanes extend along the radio jets and lobes as Hα and UV (Pinkney et al 1996), which might be interpreted as star formation induced by the radio source or the deflection of the radio jets off pre-existing dust and gas. If a burst of star formation were triggered by the expanding radio lobes, the age of the burst population should be $``$$`10^7`$ yr. Then, the star formation rate in both lobes, assuming the local IMF, would be $``$20 M/yr, and the stellar mass of the lobes would be $``$$`10^8`$ M (McNamara et al. 1996a). The material fuelling the star formation and the radio source may have two origins: either the cooling flow or gas tidally stripped by galatic interactions (dense molecular clouds are not sensitive to ram pressure). The morphology and kinematics of CO emission could distinguish between the two possibilities.

### 1.2 Cold molecular gas

Previous spatially resolved CO emission in a cooling flow cluster has already been reported in the Perseus galaxy NGC 1275, with a morphology related to Hα and X-ray (e.g. Inoue et al. (1996), Bridges & Irwin (1998), using the Nobeyama Millimeter Array and the IRAM 30m single dish telescope respectively). However, this galaxy is also the result of a merger, the CO is observed in the center in rotation around the AGN, and the origin of the CO gas is multiple, including the cooling flow. The picture appears clearer in Abell 1795. Recent OVRO observations, (Edge & Frayer, 2003) observed CO emission in a compact region centered on the central galaxy in five cooling clusters (Abell 1068, RXJ0821+07, Zw3146, Abell 1835 and RXJ0338+09).

The core of the Abell 1795 has also been observed in the CO rotational line emission, tracing the cold molecular hydrogen. The total emission was first detected with the IRAM 30m telescope (Salomé & Combes 2003) and the mass of the cold gas in a region of 23$`\mathrm{"}`$ was estimated to be $`4.8\times 10^9`$ M. It is likely to be a lower limit, since the measured metallicity of the Intra-Cluster Medium (ICM) is 0.2-0.3 solar (Tamura et al. 2001). And much more gas might be present into the cooling radius. The molecular mass would then be much larger, by an order of magnitude, than in a typical cD galaxy. The mass deposition rates deduced from recent Chandra X-ray observation of Abell 1795 are $``$7.9 M/yr in the central region covered by the 30m telescope beam of 22$`\mathrm{"}`$ (while it is $``$100 M/yr within 200 kpc, Ettori et al 2002), therefore compatible with our detection of cold molecular gas. The cold gas detected might have been deposited out of the flow in $``$600 Myr. The cooling time of the hot X-ray gas is around $``$300 Myr in the same region. In a steady state cooling flow scenario, a steady reservoir of cold gas with a mass close to the mass deduced from CO observations is possible since the star formation rate (Smith et al. 1997, McNamara et al. 1996b) is close to the mass deposition rate. However, the lack of spatial resolution prevented to conclude that the cold gas was associated to the cooling flow, since it could have been interstellar gas rotating in the central cD galaxy. The gas detected here through CO rotational lines is cold (about 20K). The intensity ratio between the CO(1-0) and CO(2-1) (obtained with the IRAM-30m, Salomé & Combes 2003) is consistent with an optically thick gas. Warm H2, vibrationnally excited, is particularly abundant in cooling flow galaxies and in Abell 1795 (Donahue et al 2000, Wilman et al. 2002). The warm H2 emission could be related to the interaction between the jets and the cold molecular gas.

## 2 Interferometric observations

The observations we present here, have been done with the IRAM interferometer in winter 2003, with 3.2$`\mathrm{"}`$ and 1.8$`\mathrm{"}`$ spatial resolution at the CO(1-0) and CO(2-1) lines respectively. The frequencies were centred at 108.413 and 216.822 Ghz, corresponding to the redshift $`z=0.06326`$ of the cluster cD galaxy hosting the 4C+26.42 radiosource. The velocity of the cD is redshifted by 374 km/s with respect to the mean velocity of the galaxies inside 200 kpc (Hill et al. 1988, Oegerle & Hill 1994). The total integration time is 43 hours, in C and D configuration, with 5 or 6 antennas. To improve the signal-to-noise ratio, we smoothed the spectral resolution to channels of 88 km/s at CO(1-0) and 44 km/s at CO(2-1), since the width of the line is expected to be large ($``$500 km/s) from the 30m observations. The signal-to-noise ratio is slightly better in the CO(2-1) map, and the higher spatial resolution allows to better identify the Hα/CO correspondance; however, the primary beam (FWHP=22$`\mathrm{"}`$) is twice smaller than in CO(1-0) (FWHP=45$`\mathrm{"}`$), preventing to observe the spatial extension of the filaments .

## 3 Results

### 3.1 The molecular gas morphology

The resulting integrated maps in the two CO lines are shown in Figure 1. At 3mm, we detect a continuum source, at the position of 4C+26.42, of 7 mJy. This source is the expected continuation of the synchrotron emission detected at lower frequency, with a flux decreasing slope of $`\alpha `$ = $``$0.98. The CO(1-0) map shows the emission found, once the continuum has been subtracted. We clearly detect CO emission associated with the cooling region already detected in X-rays, U-band excess and Hα. The maximum of the emission is located in two main regions : one coincident with the maximum of X-ray emission and occurs at the North-West of the cD, the other is at the galaxy position and extending to the South. The CO emission is too faint to be compared to the large North-South orientated filamentary structure seen in X-ray and Hα. Nevertheless, in the very central part, the cold gas morphology is very similar to the Hα and Blue continuum structures identified by Van Breugel et al. (1984), McNamara & O Connell (1993), Smith et al (1997) as shown on Fig. 1. The Hα-CO correlation has been found for global emission statistically over the CO-detected cooling flows (Edge 2001, Salomé & Combes 2003), and it is now confirmed by their coinciding morphologies in A1795.

### 3.2 The molecular gas kinematics

The kinematics of the molecular gas in A1795 is shown on Figures 2 and 3. We present position-velocity diagrams for the two CO lines along the axis of maximum emission (PA=27 ) through the centre of the cD galaxy. There are two separated trends in velocity in both the CO(1-0) and CO(2-1) lines. One is centered on the galaxy position at zero velocity. The other is 5” North-West from the radio source position and is at $``$300/350 km/s relative to the galaxy velocity. There is also a regular gradient from the galaxy centre towards the North-West (5”). The velocities measured in the CO brightest regions are coinciding with those in Hα, by Van Breugel et al (1984) and Anton (1993), supporting the association between the cold gas and the hot gas/optical structures. The peak of Hα emission does not follow the peculiar velocity of the cD galaxy in the cluster, but is centred on the cluster mean velocity ($``$350km/s), i.e. the mean velocity of the galaxies inside 200 kpc, while it reaches the cD velocity at the galaxy position. The kinematics of the cold gas and the Hα line emitting gas is compatible with the cooling flow scenario. At the North-West position, coincident with the brigthest X-ray region, the gas is cooling within the cluster potential. Near the cD, the flow is captured by the cD potential (and the inner gas have a velocity close to that of the galaxy, with a wider range of velocities).

## 4 Discussion

The peculiar morphology of the cooling gas (X-ray, Hα, blue continuum, molecular gas) appears to avoid the radio lobes, particularly visible in the north (Fig. 1). This can be interpreted as the radio jet heating and displacing the hot X-ray gas as it cools on the cD. This scenario is supported by the detection of X-ray cavities coincident with radio lobes in an increasing number of cooling flow clusters imaged by the recent high spatial resolution X-ray satellite Chandra (Böhringer et al., 1993; Fabian et al., 2000). The cold molecular gas will condense more efficiently in the resulting cold front surrounding the cavities. This is also in these fronts that stars are formed, explaining the optical blue continuum. The CO emission is not associated to the nearby galaxies of the cluster. It cannot be all tidally stripped gas, since most of the molecular gas detected is not centered on the galaxy, see Fig. 2 and 3. The association of the CO emission with the cavity border supports its origin in an intermittent cooling flow scenario, where the gas cooling more rapidly along the radio lobes is then accreted by the central galaxy and can fuel the central AGN activity, which may regulate the cooling. Finally, an important result of these interferometric observations is that the total flux retrieved is only 25% of the single dish flux obtained previously with the IRAM 30m telescope: this means that most of the emission is extended with respect to the 45$`\mathrm{"}`$ beam (corresponding to 65 kpc), which argues for a cooling flow origin of the cold gas at larger radii.

## 5 Conclusions

Through interferometric mapping of the CO emission, we have shown that the cold molecular gas is associated to the cooling flow in Abell 1795. The CO emission is closely associated to H$`\alpha `$ and to X-ray emissions, and is concentrated at the boundaries of the bubbles or cavities created by the central AGN. Cooling occurs preferentially at the edge of these cavities, were the hot gas is denser. The peculiar long filament morphology of the cooling gas in A1795, and its kinematics, are best interpreted as a cooling wake (Fabian et al. 2001): the cD galaxy oscillates in a few $`10^8`$ yr period, and during a cooling time the large-scale hot gas sees the minimum of the potential roughly as a straight line along the cD orbit. The AGN in the cD core and its plasma jets certainly provide a feedback heating, seen as cavities in the X-ray maps, coincident with the radio-lobes, but is also probably increasing the cooling to very low temperature along the edges of these cavities, where the cold gas condenses and forms stars. A velocity gradient of the cold gas is revealed, that shows it is falling on the central galaxy and may provide the AGN fueling material which is consistent with an AGN regulated cooling flow scenario.

###### Acknowledgements.

We thank the IRAM Plateau de Bure staff for their support. IRAM is funded by the INSU/CNRS (France), the MPG (Germany) and the IGN (Spain). We also thank the referee for his useful comments.