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# Spontaneous Symmetry Breaking For Driven Interacting Particles on Triangular Substrates

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## Abstract

For collectively interacting repulsive particles driven on triangular substrates, we show that for certain directions of drive a spontaneous symmetry breaking phenomena occurs where the particles can flow in one of two directions that are not aligned with the external drive, giving rise to a positive or negative Hall current. Along these directions, the particle flow is highly ordered, while in the direction of the drive the flow is disordered. We also find a number of dynamical phase transitions and unusual hysteretic properties that arise due to the symmetry breaking properties of the flows.

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A number of systems can be represented as collectively interacting particles moving over an underlying periodic substrate, such as models of atomic friction , vortex flow in superconductors with periodic arrays of pinning sites , and colloids interacting with periodic optical trap arrays . Typically these systems exhibit a rich variety of dynamical phase transitions under increasing applied drive, such as transitions from highly disordered fluctuating flows to highly ordered one-dimensional (1D) and 2D flows, with strong hysteresis between the phases . Other effects such as negative resistance and switching can also occur in conjunction with these dynamic transitions . Usually in these systems the average drift velocity is finite in the direction of the applied force but zero in the direction transverse to the force. Under certain conditions, however, the particles do not flow in the direction of drive, but lock into a symmetry direction of the underlying lattice. For a square substrate lattice, changing the angle of drive with respect to the substrate produces a series of dynamical locking phases forming a Devil’s staircase structure . Locking effects have been demonstrated for vortices moving in superconductors with periodic pinning arrays in both simulations  and experiments , theoretically for electrons on periodic substrates , and in experiments  and theory  for colloids driven over periodic traps, where it was shown that the locking can be used to sort particles . The directional locking effects are not due to collective interactions of the driven particles and can occur for a single driven particle.

For certain periodic substrate lattice geometries, there are two symmetry directions of the substrate that the particles could follow instead of the direction of drive. An example is a triangular lattice oriented such that the applied drive is between two symmetry directions, as illustrated schematically in Fig. 1. In this work we show that when there are many interacting driven particles in such a geometry, spontaneous symmetry breaking can occur where the particles preferentially flow globally along either of the two symmetry directions rather than in the direction of drive. Since the substrate is symmetric, the occurrence of the global flow can be viewed as a spontaneous symmetry breaking. This transition is driven by collective interactions between the repulsive particles. In the limit of a single particle, symmetry breaking is not observed. When the global flow follows one of the symmetry directions of the substrate, the flow is ordered with few fluctuations and a uniform spacing between the particles, reducing their interaction energy. If the global flow instead follows the direction of the drive, the particle configuration and flow are much more disordered. At $`T=0`$ for ordered configurations of the driven particles, such as at commensurate fillings, the particles flow in the direction of drive. At incommensurate fillings or finite temperatures, however, enough perturbations can occur to allow the system to order into one of the two easy flow directions. For different system parameters such as waiting times, ramp rates, fillings, and initial conditions,

the symmetry breaking is equally likely to occur in either direction; thus, for an ensemble of realizations, the symmetry is restored in the statistical sense. Additionally we find a series of dynamical phase transitions where the particle flow changes from ordered to disordered. This can produce unusual hysteretic effects. For example, when increasing the drive, the transverse velocity may lock to the positive direction at low drives, but if the system passes through a disordered flow regime at high drives, then when decreasing the drive the flow has an equal probability to lock in the negative direction. We explicitly show this effect for colloids moving over periodic substrates and vortices in superconductors with triangular pinning arrays.

We consider a system of $`N_c`$ overdamped repulsively interacting particles interacting with an underlying triangular periodic substrate with $`N`$ minima. The equation of motion for a particle $`i`$ is

$$\frac{d𝐫_i}{dt}=𝐟_{ij}+𝐟_s+𝐟_d+𝐟_T.$$
(1)
Here the particle-particle interaction force is $`𝐟_{ij}=_{ji}^{N_c}_iV(r_{ij})`$, where we use a Yukawa or screened Coulomb interaction potential appropriate for colloids, given by $`V(r_{ij})=(q^2/|𝐫_i𝐫_j|)\mathrm{exp}(\kappa |𝐫_i𝐫_j|)`$. Here $`q`$ is the colloid charge, $`1/\kappa `$ is the screening length, and $`𝐫_{i(j)}`$ is the position of particle $`i(j)`$. We also consider vortices in thin film superconductors with periodic pinning. In this case the vortices interact with a logarithmic potential $`V(r_{ij})=\mathrm{ln}(r_{ij})`$. For the colloids we consider a triangular substrate which can capture multiple colloids per minima: $`𝐟_s=_{i=1}^3A\mathrm{sin}(2\pi p_i/a_0)[\mathrm{cos}(\theta _i)\widehat{𝐱}\mathrm{sin}(\theta _i)\widehat{𝐲}]`$, where $`p_i=x\mathrm{cos}(\theta _i)y\mathrm{sin}(\theta _i)+a_0/2`$, $`\theta _1=\pi /6`$, $`\theta _2=\pi /2`$, and $`\theta _3=5\pi /6`$. Such substrates can be created with optical trap arrays  and have been studied in previous simulations . In the case of vortices, the pinning sites are modeled as short range attractive parabolic pinning sites in a triangular lattice that capture one vortex each. The additional vortices sit in the interstitial regions between the pinned vortices. Length is measured in units of the substrate lattice constant $`a_0`$ and we use a screening length for the colloids of $`\kappa =3/a_0`$. The thermal force $`𝐟_T`$ is a randomly fluctuating force from random kicks. We consider both $`T=0`$ and finite $`T`$. The initial particle positions are obtained by simulated annealing from a high temperature. The driving force $`f_d`$ is applied in the $`y`$ direction as shown in Fig. 1. The drive is increased in small increments to a finite value and then similarly decreased back to zero. We measure both the velocity in the direction of drive, $`V_y=_i^N𝐯_𝐢\widehat{𝐲}`$, and the velocity transverse to the drive, $`V_x=_i^N𝐯_𝐲\widehat{𝐱}`$.

We first consider the case of colloidal particles interacting with a triangular substrate. We concentrate on a regime where the number of colloids is greater than the number of potential minima, as in recent experiments on triangular substrates . Fig. 1 shows a schematic of

our system. The dashed arrows indicate the symmetry directions for particle flow. In Fig. 2(a) we plot the average particle velocity in the direction of the drive, $`V_y`$, vs applied force for a system with $`N_c/N=1.39`$. In Fig. 2(b) we show the corresponding average velocity in the $`x`$-direction, $`V_x`$. Here four distinct dynamic regions can be observed. The first region, I, is the pinned phase where particles do not move in either direction. Region II is the spontaneous symmetry breaking phase where the global flow of particles follows either the positive or negative $`30^{}`$ direction as in Fig. 1. In this regime $`V_y`$ and $`V_x`$ both increase linearly with increasing $`f_d`$. In Fig. 2(b) the particles flow along $`30^{}`$, producing a negative $`V_x`$ or Hall current. As $`f_d`$ increases, the particles start to move in the direction of the drive and there is a transition to region III flow. This transition appears as a sharp drop in $`V_x`$ with a corresponding increase in the slope of $`V_y`$. Region III is a disordered flow regime with zero average flow in the $`x`$-direction. At higher drives we find a crossover to a more ordered flow in Region IV, which can be identified by the reduction of fluctuations in $`V_y`$. In region IV there can be a slight initial drift in the $`x`$ direction due to the orientation of the moving particle lattice with respect to the triangular substrate, but as $`f_d`$ further increases, $`V_x`$ goes to zero.

In Fig. 2(c) we show $`V_x`$ for the same system as in Fig. 2(a,b) but with slightly different initial particle positions. Here the curve appears almost the same as in Fig. 2(b), but the flow in region II is in the positive $`x`$-direction. We find such symmetry breaking flow, which is equally likely to be in the positive or negative direction, for fillings $`N_c/N>1.0`$. There is a small region below the onset of region II where the flow shifts transiently between the positive and negative directions before it locks to one of the directions. We have done simulations for larger systems and find the same type of velocity-force curves; however, the transitory time for the flow to organize into region II increases with system size. At $`N_c/N=2`$ and $`3`$ and $`T=0`$, region II does not occur because the particle configurations are completely ordered at these commensurate fillings and there are no perturbations to knock the system into one of the symmetry directions of the lattice. At finite temperatures, however, region II reappears for these fillings. At incommensurate fillings there is a symmetry breaking due to the positional disorder of the particles. For fillings $`1.0<N/N_c<2.0`$ the velocity force curves look very similar to the curves shown in Fig. 2. For $`N/N_c>2.0`$, region II can still occur; however, additional dynamical phases arise which appear as features in the velocity force curves and the noise fluctuations. We have also studied the temperature dependence of the phases in Fig. 2. We find that there is a sharp transition temperature at which region II ends. This temperature is about $`0.7T_d`$, where $`T_d`$ is the onset temperature for particle diffusion at $`f_d=0`$. In the inset of Fig. 4, we plot $`V_x`$ for fixed $`f_d=1.0`$ as a function of temperature showing the two branches of the velocity flow up to $`T_c`$ where region II is lost. The sharp loss of region II as a function of $`T`$ is consistent with the sharp transition from region II to the disordered region III.

In Fig. 3 we plot the particle positions and trajectories for the different phases. Fig. 3(a) shows the pinned phase for the system in Fig. 2, where a portion of the sites capture two or more colloids. In Fig. 3(b) region II is shown for Fig. 2(b) at $`f_d=1.0`$, with the particles moving in 1D paths along $`30^{}`$. In Fig. 3(c), the case for Fig. 2(c) is shown for the same $`f_d`$ with the flow along $`+30^{}`$. Fig. 3(d) illustrates region III flow from Fig. 2(c) at $`f_d=3.2`$, where the particle positions and trajectories are disordered. Region IV flow at higher $`f_d`$ is much more ordered and the particles move mostly straight along the $`y`$ direction; however, there are still some dislocations which cause the trajectories to be partially disordered.

The region II flow can be regarded as an example of spontaneous symmetry breaking. There is no asymmetry across the $`x`$-axis and in any given realization the system is equally likely to lock to either $`+30^{}`$ or $`30^{}`$.

Spontaneous symmetry breaking in general is not limited to equilibrium systems. In condensed matter, the most familiar example is that of a ferromagnet in zero external field where there are two energy minima. A small perturbation from temperature or dynamics biases the system in one direction or another. In our system, when the flow follows one of the symmetry directions, the flow is more ordered and the particle spacing is more uniform.

We have also considered a single particle for the system in Fig. 1 as well as other fillings with $`N_c/N<1.0`$. In these cases the global flow locking does not occur. This is due to the lack of interactions at these low fillings. At depinning, each particle can move in either the positive or negative direction at each potential maximum. If there are no neighboring particles blocking one of the routes, the particle flows in a random zig-zag pattern.

Some of the features in the velocity force curves in Fig. 2 can be understood by force balance arguments. For the commensurate case $`N_c=N`$, the colloid configurations are completely symmetric and the interaction forces are zero, so depinning occurs at $`f_d=f_s^{max}`$, where $`f_s^{max}=3.0`$ is the maximum force force from the substrate. For higher $`N_c`$, some substrate minima capture more than one colloid. In these dimerised phases, a colloid feels an additional force from the other colloid in the same minima. This will reduce the force needed to depin the colloids by the interaction force $`f_{ij}(a_0/2)`$. Using our parameters this would give a depinning force of $`0.8`$ which

is somewhat higher than the measured value due to the collective interactions of many dimers. Fig. 3(a) shows that the dimerised states preferably orient either in the positive or negative $`30^{}`$ direction, so that is the direction in which they depin. The transition to region IV flow occurs for $`f_d>f_s^{max}`$ where the colloids can move freely over the substrate potential maxima.

We next consider the hysteretic properties of the phases by performing simulations where the external drive is cycled up, down, and up again. In Fig. 4 we show the results for the same system as in Fig. 2 for three drive cycles. For $`0<t/t_r<1`$ where $`t_r=2.24\times 10^6`$ molecular dynamics time steps, $`f_d`$ is increased from zero to $`f_d=4.8`$. On the ramp down, beginning at $`t/t_r=1`$, there is clear hysteresis in the III-II transition with region III persisting longer on the downward sweep. Hysteresis across the II-III transition is consistent with the first order-like sharp jump in $`V_x`$ across the II-III transition. On the ramp down, region II is again in the negative direction. The slope is also smaller as there are more commensurate pinned rows. We note that because the system goes through region III the flow is disordered so that the pinned phase near the end of the ramp down phase is not necessarily the same as the initial pinned phase. On the next ramp up, beginning at $`t/t_r=2`$, $`V_x`$ in region II reverses and is in the positive direction. For continued cycling, even at $`T=0`$, the direction of the region II flow falls randomly in either direction. This is due to the dynamical disordering introduced by the region III flow, which destroys the memory of the previous pinned phase. We observe similar hysteresis effects for other fillings in the range $`1<N_c/N<4`$.

In addition to the colloidal system, essentially the same situation occurs for vortices driven in superconductors with periodic pinning arrays. In this case we considered each pinning site to capture one vortex. At fields with more than two vortices per pinning site, the same dimer states occur for vortices in the interstitial regions between the pinned vortices and the same phases arise.

To summarize, we have found a novel spontaneous symmetry breaking phenomena for collectively interacting driven particles on triangular substrates. The global particle flow occurs along one of two symmetry directions and not in the direction of the applied drive. This appears as a positive and a negative finite Hall velocity. The flow along the symmetry directions is much more ordered than the flow in the direction of the drive. We also find a series of dynamical phase transitions between ordered and disordered flows which produce jumps in the longitudinal and transverse velocity force curves. The symmetry breaking combined with the flow transverse to the drive produces interesting hysteresis phenomena in the transverse velocity curves where the particles may lock to different directions upon increasing and decreasing the drive, as long as the particles pass through a disordered flow regime. The results in this work can be realized for colloids driven over optical trap arrays and vortices in superconductors with periodic pinning arrays. Similar effects may be possible for atomic friction systems.

This work was supported by the U.S. DoE under Contract No. W-7405-ENG-36.


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# Collisionally Induced Transport in Periodic Potentials

## Abstract

We study the transport of ultra cold atoms in a tight optical lattice. For identical fermions the system is insulating under an external force while for bosonic atoms it is conducting. This reflects the different collisional properties of the particles and reveals the role of inter-particle collisions in establishing a macroscopic transport in a perfectly periodic potential. Also in the case of fermions we can induce a transport by creating a collisional regime through the addition of bosons. We investigate the transport as a function of the collisional rate and we observe a transition from a regime in which the mobility increases with increasing collisional rate to one in which it decreases. We compare our data with a theoretical model for electron transport in solids introduced by Esaki and Tsu.

The motion of particles in periodic potentials is the underlying process for fundamental transport phenomena like electric current in metals. Quantum mechanically, particles in a periodic potential can be described with Bloch states. Without an external force, the particles can move freely through the potential and in the case of a non-interacting sample the system acts like a perfect conductor. Under a constant external force, the periodic potential is tilted and the new stationary states are localized Wannier-Stark states Wannier1960 . In the absence of interactions the particles cannot change their quantum state and the latter system behaves like an insulator for DC currents. Instead, in the presence of interactions collisions can change the quantum state of the particles and a macroscopic current is established. At the onset of interactions an increasing collisional rate is therefore expected to favor a current through the potential whereas at high collisional rate the current is hindered by collisions. The latter regime is well known from solids where scattering with phonons and impurities provide an extremely large collisional rate and the conductivity decreases linearly with increasing collisional rates Ashcroft1976 . However the limit of low collisonal rate, where the role of collisions is reversed, is experimentally not accessible in solids. With the development of semi-conductor superlattices Esaki1970 , this regime could be entered and phenomena like negative electric conductivity could be observed Esaki1974 ; Rauch1998 ; Agan2001 , but a completely non-interacting system is not achievable even in superlattices.

In this work we use ultra cold atoms in an optical lattice to investigate the transport in periodic potentials induced by an external force starting from the limit of zero interaction. Such kind of systems have already been used with success to study solid state phenomena like the Wannier-Stark ladder Raizen1996  or Josephson junctions Cataliotti2001 . Here we take advantage of the unique possibility of controlling both the scattering process and the parameters of the lattice to study the transition from an ideal insulator to a real conductor in a perfectly periodic potential. The use of indistinguishable fermionic atoms allows us to create a completely non-interacting system since inter-particle collisions are forbidden at ultra low temperatures. On the other hand we can add a scattering mechanism in a controllable way by using a mixture of fermions and bosons or pure bosonic samples.

For the experiments we employ a mixture of ultra cold fermionic 40K and bosonic 87Rb atoms in a magnetic trapping potential. The spin polarized fermions are sympathetically cooled by forced evaporation of the bosons Roati2002 ; Modugno2003 . For potassium (rubidium) atoms, the magnetic trap has an axial and radial oscillation frequency of $`\omega _\mathrm{a}=2\pi \times 24(16)`$s-1 and $`\omega _\mathrm{r}=2\pi \times 280(190)`$s-1. The experiments were carried out with samples at temperatures between $`300`$ and $`400`$nK. The number fermions can be varied between $`2\times 10^4`$ and $`10^5`$ which corresponds to a Fermi temperature of $`300400`$nK. By changing the final ramp of the radio frequency evaporation, we can adjust the number of bosons in the mixture and with a sweep below the trap bottom it is also possible to remove the bosons. The temperature of the mixture is always above the critical temperature for Bose-Einstein condensation. During the last $`500`$ms of the evaporation ramp, the optical lattice is switched on adiabatically allowing for thermalization within the lattice. The lattice is formed by two counter-propagating laser beams and is aligned in the horizontal plane along the weak axis of the magnetic trap. Its potential is given by $`U(x)=U_0/2(1\mathrm{cos}(4\pi x/\lambda ))`$, where $`\lambda =830`$nm is the wavelength of the laser. The lattice depth is measured in units of the recoil energy $`U_0=sE_\text{r}`$ with $`E_\text{r}=\mathrm{}^2k^2/2m`$ and $`k=2\pi /\lambda `$. In the axial direction, the combined periodic and harmonic potential has two different kinds of eigenstates that belong to the first energy band. On both sides of the potential localized stationary states develop for sufficiently high magnetic field gradients. These states are the analog to the Wannier-Stark states in the case of a linear potential and typically extend over a few ten lattice sites. In the trap center, the states extend symmetrically around the potential minimum and resemble harmonic oscillator eigenstates which are modulated by the periodic potential dampedoscillation . The temperature of the samples is comparable to the recoil energy and is chosen in order to have a significant occupation of the localized states. The typical $`1/e^2`$-radius of the cloud in the direction of the lattice is $`100`$$`\mu `$m corresponding to roughly 250 lattice sites. In the two radial directions, the atoms occupy the radial harmonic oscillator states. To study the transport of the particles along the lattice, the magnetic trap is suddenly shifted Burger2001  in the direction of the lattice by a fraction of the extension of the cloud (displacement $`x_\text{d}`$). The harmonic confinement acts like an external driving force and we monitor the center of mass (CM) position of the cloud (see Fig. 1a).

The evolution of the CM motion for an initial displacement of $`x_\text{d}=35\mu `$m is shown in Fig. 1b. The open circles show the motion of a pure fermionic sample. The filled squares show the evolution of the fermionic sample in the presence of bosons. After an initial damped oscillation, which is attributed to particles in the harmonic oscillator like states, the pure fermionic cloud remains displaced in the trapping potential. This is due to the asymmetric occupation of the localized states after the displacement which gives rise to an offset of the cloud with respect to the equilibrium position. Without collisions, the fermions cannot change the population of the single particle states. Because Landau-Zener tunnelling into higher bands is also negligible for our parameters, the offset cannot vanish and the system is insulating. With an admixture of bosons however, the fermions rapidly move towards the equilibrium position offset . This macroscopic transport corresponds to a DC current. To quantify this current, we fit an exponential decay to the long time tail of the data. For the fermions in the mixture we find a decay time of $`\tau =260\pm 30`$ms, whereas for the pure fermionic sample the decay time is longer than $`5`$s which is comparable to the lifetime of the atoms in the optical potential. This experiment proofs that in a perfect lattice interactions between the particles are needed to establish a macroscopic current under an external force.

To investigate the role of collisions in more detail, we have changed the collisional rate by changing the number of bosons in the mixture. Fig. 2 shows the decay time for the fermionic cloud in a range where the collisional rate was changed over more than one order of magnitude. Starting from the collisionless regime, we observe a decrease of the decay time with increasing collisional rate. This is what one expects if the collisions assist the hopping between different localized states. For high collisional rates, the experimental data show a slight increase of the decay time with increasing collisional rate. In this regime the number of bosons is much higher than the number of fermions and the bosons can be regarded as a thermal bath for the fermions. The fermions exhibit a drift motion and the collisions with the bosons impede the current through the potential like in a electric conductor. This change in the mobility of the current carriers is also known from negative differential conductivity in semiconductor superlattices Esaki1970 ; Esaki1974  (NDC), which is related to the phenomenon observed here. In the regime of NDC, the current through the potential decreases when the applied voltage is increased. This is due to the tighter localization of the electron wave function which reduces the transition probability of a hopping event between the localized states Tsu1975 ; Rott1999 . In our experiment, we do not change the transition probability but the rate of transition inducing collisions. Despite the different mechanism for NDC only the product of the transition probability and the collisional rate determines the final hopping rate. This formal identity allows us to compare our experimental data with the theoretical model that was introduced by Esaki and Tsu Esaki1970  to describe NDC. The authors calculate the drift velocity of electrons in a periodic potential under a constant external force. They introduce a phenomenological scattering rate $`\gamma `$ and show that the drift velocity depends on the ratio of the Bloch oscillation frequency in the linear potential $`\omega _{\text{BO}}`$ and the scattering rate $`\gamma `$:

$$v_\text{d}=v_0/4\frac{\omega _{\text{BO}}/\gamma }{1+\left(\omega _{\text{BO}}/\gamma \right)^2},$$
(1)
with $`v_0=\lambda \mathrm{\Delta }E/\mathrm{}`$ being the tunnelling speed through the potential and $`\mathrm{\Delta }E`$ being the width of the first band. A direct adaptation of the above equation to our dynamics is rather complicated because we have a spatially varying Bloch oscillation frequency Blochfrequency  and an inhomogeneous system. However, we can compare the initial velocity $`v_i`$ of the center of mass that we observe in the experiment with the drift velocity calculated from Eq. (1) for a uniform system in a linear potential. To determine the Bloch oscillation frequency in this potential, we take the force that initially acts on the center of mass after the displacement and we identify the scattering rate $`\gamma `$ with the average collisional rate between the fermions and the bosons. Because the initial velocity of the center of mass is connected to the decay time by $`\tau =x_d/v_i`$ we can also compare the decay time $`\tau `$ with the inverse of the drift velocity $`v_d`$. The result is shown in Fig. 2, where we have computed the solid line leaving $`v_0`$ in (1) as a free fitting parameter. In spite of the simplification the model reproduces well both the drop of the decay time at low collisional rates and its slight increase for high collisional rates. This supports the phenomenological interpretation given above.

Because we have to deal with inter-particle collisions, our damping mechanism is different from that in superlattices and we have to ask if the assumptions made in Ref. Esaki1970  to derive expression (1) are fully valid in our system. The phenomenological scattering rate $`\gamma `$ describes dissipative scattering processes, where the electrons can arbitrarily exchange energy and momentum with an external thermal bath. In our system, no energy exchange with the lattice is possible because the lattice is free of impurities or excitations and momentum can only be transferred to the lattice in multiples of the Bragg momentum via umklapp scattering processes. As mentioned above, in the case of a mixture of fermions and bosons, the latter might be regarded as a thermal bath for high atom numbers and a dissipative scattering channel exists. For small numbers of admixed bosons and for pure bosonic samples, where the assumption of having a thermal bath is questionable, we find the same phenomenology. This indicates that also in this case a dissipative mechanism is still present, possibly related to the coupling to the two radial degrees of freedom.

We have also studied how the transport of the atoms is affected by different lattice potentials which can be easily tuned by changing the laser intensity. In experiments carried out with thermal bosons, we have measured the dependence of the decay time on the lattice height, such as shown in Fig. 3. The data show a rapid increase of the decay time with increasing lattice height. This can be explained with a reduction of the tunnelling probability between neighboring lattice sites with increasing lattice height. In expression (1) the tunnelling speed appears as a scaling factor for the drift velocity. Even if one takes into account a spatially varying Bloch oscillation frequency $`\omega _{\text{B}O}(x)`$ and an inhomogeneous scattering rate $`\gamma (x)`$, the role of $`v_0`$ does not change. Thus, we can write for each single particle a differential equation of the form $`\dot{x}/v_0=f(\omega _{\text{B}O}(x),\gamma (x))`$, whose solution scales in the time domain with $`v_0`$. Consequently, also the behavior of the center of mass scales with $`v_0`$ and the decay time must be proportional to the inverse of the bandwidth. For a sinusoidal potential, the bandwidth can be expressed in terms of Mathieu functions and we find that for $`s<10`$ the bandwidth is well described (the maximum error is smaller than 10 percent) with an exponential drop of the form $`\mathrm{\Delta }E=E_\text{r}e^{s/3.8}`$. One therefore expects an exponential increase of the decay time with increasing lattice height. The exponential fit in Fig. 3 demonstrates well that this dependence is accomplished. We find a numerical value for the factor in the exponent of the fit of $`1.6`$. For other experimental data sets with different temperatures and initial displacements we derive values ranging from $`1.5`$ to $`4.5`$.

We can now identify two crucial processes that are needed for the macroscopic transport through a periodic potential in the presence of an external force. The first one is the tunnelling from one lattice site to the next one. However, the coherent nature of the tunnelling process leads to a localization of the particle. Therefore an additional dissipative process is needed to destroy the localization of the particle wave function. If one of these two mechanisms is missing, the system is insulating, as we observe it for non-interacting fermions and in the limit of deep lattices.

In conclusion we have demonstrated that under an external force the macroscopic transport of particles in a perfect periodic potential requires an interaction between the particles. Indeed, in the non-interacting case, we find an insulating behavior of the system. In the interacting regime, we observe a transport, which is mediated by collisions. We have investigated the dependence of the transport velocity on the collisional rate and on the lattice height. A comparison with a semiclassical band model Esaki1970  introduced for electrons in superlattices reveals a good qualitative agreement although the microscopic dissipative mechanism is different. In this first study of the transport of fermionic atoms in optical lattices the interaction was provided by an admixture of bosons. In the future it will be interesting to prepare the fermions in two different spin states and to extend the study to the regime of high quantum degeneracy. An even more flexible way of tuning the interaction can be achieved by using a Feshbach resonance. Such a system of interacting fermions would be interesting for possible studies of the influence of fermionic superfluidity on the transport along a periodic potential.

We want to thank G. La Rocca for illuminating discussions and T. Ban for contributions to the experiment. This work was supported by MIUR, by EU under Contract. No. HPRICT1999-00111, and by INFM, PRA ”Photonmatter”. H. O. was supported by EU with a Marie Curie Individual Fellowship under Contract No. HPMF-CT-2002-01958.


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# Quiver coefficients are Schubert structure constants

## 1. Introduction

Buch and Fulton established a formula for the cohomology class of a quiver variety , which Buch later extended to $`K`$-theory . The $`K`$-theory formula expresses a quiver class as an integral linear combination of products of stable Grothendieck polynomials. The quiver coefficients of this linear combination were conjectured to be nonnegative in cohomology and to alternate in sign in $`K`$-theory. These conjectures were recently proved by Knutson, Miller, and Shimozono , Buch , and Miller .

Buch, Kresch, Tamvakis, and Yong  gave combinatorial formulas for the decomposition coefficients expressing a Grothendieck polynomial as an integer linear combination of products of stable Grothendieck polynomials. In particular, it was proved that the decomposition coefficients alternate in sign.

Alternation in sign also occurs in the Schubert calculus of the flag variety; Brion  proved that the $`K`$-theory Schubert structure constants alternate in sign.

We give natural and explicit equalities between the three aforementioned integers. Our argument uses results of Bergeron and Sottile  and Lenart, Robinson, and Sottile  who earlier established a connection between the decomposition coefficients and the Schubert structure constants. The other main ingredient is the ratio formula of Knutson, Miller, and Shimozono , as well as some combinatorial properties of this formula . We also give a direct argument that the decomposition coefficients have alternating signs, based on Brion’s theorem, which then implies that quiver coefficients have alternating signs. A consequence of our theorem is that formulas for the other numbers give formulas for the quiver coefficients; we give examples in the last section.

## 2. The Main Result

Quiver coefficients $`c_{\underset{¯}{\mu }}(r)`$ are defined for a set of rank conditions $`r=\{r_{i,j}\}`$ for $`0ijn`$ and a sequence of partitions $`\underset{¯}{\mu }=(\mu _1,\mu _2,\mathrm{},\mu _n)`$, where $`\mu _i`$ fits in a $`r_{i1}\times r_i`$ rectangle (for convenience, set $`r_i:=r_{i,i}`$). The Grothendieck polynomial $`𝔊_w`$ for a permutation $`w`$ represents the class of the structure sheaf of the corresponding Schubert variety in the Grothendieck ring of the flag variety . These form a $``$-linear basis for the Grothendieck ring. The Schubert structure constants are the unique integers $`C_{u,v}^w`$ such that

$$𝔊_u𝔊_v=\underset{w}{}C_{u,v}^w𝔊_w.$$

Brion’s theorem \[4, Thm. 1\] proves that $`(1)^{\mathrm{}(wuv)}C_{u,v}^w0`$.

For a partition $`\lambda `$, let $`w(\lambda ,k)`$ denote the Grassmannian permutation for $`\lambda `$ with descent at $`k`$. It is given by $`w(\lambda ,k)(i)=i+\lambda _{k+1i}`$ for $`1ik`$ and $`w(\lambda ,k)(i)<w(\lambda ,k)(i+1)`$ for $`ik`$. The Grothendieck polynomial $`𝔊_{w(\lambda ,k)}(y_1,y_2,\mathrm{})`$ is symmetric in the variables $`y_1,\mathrm{},y_k`$ and is independent of $`y_i`$ for $`i>k`$. Thus we can write $`G_\lambda (y_1,\mathrm{},y_k)`$ for this symmetric Grothendieck polynomial, without ambiguity.

Suppose that $`v`$ is a permutation whose descents occur at positions in $`\{r_0,r_0+r_1,\mathrm{},r_0+\mathrm{}+r_{n1}\}`$. If $`x^i=(x_1^i,x_2^i,\mathrm{},x_{r_i}^i)`$ is a set of $`r_i`$ variables, then the Grothendieck polynomial $`𝔊_v(x^0,x^1,\mathrm{},x^n)`$ is separately symmetric in each set of variables $`x^i`$ and is independent of $`x^n`$. As the $`G_\lambda `$ form a basis for all symmetric polynomials, there are integer decomposition coefficients $`b_{\underset{¯}{\mu }}(v)`$ defined by

(1)
$$𝔊_v(x^0,x^1,\mathrm{},x^n)=\underset{\underset{¯}{\mu }}{}b_{\underset{¯}{\mu }}(v)G_{\mu _1}(x^0)G_{\mu _2}(x^1)\mathrm{}G_{\mu _n}(x^{n1}).$$

Formulas for these coefficients given in  show that $`(1)^{{\scriptscriptstyle |\mu _i|}\mathrm{}(v)}b_{\underset{¯}{\mu }}(v)0`$. In Remark 3 below, we give a simple geometric argument that accounts for this via Brion’s theorem.

In order to state our main result, we will need some notation and terminology. For a set of rank conditions $`r`$, let $`d_i^{}:=r_i+\mathrm{}+r_{n1}`$ and $`d_i:=d_i^{}+r_n`$. Also let $`R_i=(d_{i+1})^{r_{i1}}`$ be the rectangular partition with $`r_{i1}`$ rows and $`d_{i+1}`$ columns. For a sequence of partitions $`\underset{¯}{\mu }=(\mu _1,\mu _2,\mathrm{},\mu _n)`$ let $`\stackrel{~}{\mu }_i`$ be the result of attaching $`\mu _i`$ to the right side of $`R_i`$, and let $`\underset{¯}{\overset{~}{\mu }}=(\stackrel{~}{\mu }_1,\mathrm{},\stackrel{~}{\mu }_n)`$ denote the sequence of these partitions.

(2)
Let $`\rho `$ be a concatenation of rectangles of sizes $`d_i^{}\times d_i`$ for $`i=1,2,\mathrm{},n1`$. This is the shaded part of the partition shown in (3). Finally, we let $`\rho (\underset{¯}{\mu })`$ be the partition obtained when $`\stackrel{~}{\mu }_i`$ is placed under the $`i`$th rectangle of $`\rho `$ and the result is concatenated with $`\mu _n`$. This has $`d:=d_0^{}`$ rows and is shown below.

(3)
The Zelevinsky permutation $`v(r)`$ encodes the rank conditions $`r`$; we refer to \[14, Def. 1.7\] for the precise definition. We note that the descents of $`v(r)`$ occur at positions in $`\{r_0,r_0+r_1,\mathrm{},r_0+\mathrm{}+r_{n1}\}`$.

###### Theorem 1.

Let $`r`$ be a set of rank conditions and $`\underset{¯}{\mu }=(\mu _1,\mathrm{},\mu _n)`$ be a sequence of partitions with $`\mu _i`$ a subset of the $`r_{i1}\times r_i`$ rectangle. Then the following numbers are equal:

* the quiver coefficient $`c_{\underset{¯}{\mu }}(r)`$;
* the decomposition coefficient $`b_{\underset{¯}{\overset{~}{\mu }}}(v(r))`$;
* the Schubert structure constant $`C_{v(r),w(\rho ,d)}^{w(\rho (\underset{¯}{\mu }),d)}`$.

We remark that we follow the notation for quiver coefficients used in , which conjugates all partitions compared to the notation used in .

###### Proof.

The ratio formula of Knutson, Miller, and Shimozono expresses a quiver class as a quotient of two Grothendieck polynomials \[14, Thm. 2.7\]. We need the following identity which is derived from the ratio formula in \[5, §7\]:

(4)
$$\frac{𝔊_{v(r)}(x^0,x^1,\mathrm{},x^n)}{𝔊_{v(\epsilon )}(x^0,x^1,\mathrm{},x^n)}=\underset{\underset{¯}{\mu }}{}c_{\underset{¯}{\mu }}(r)G_{\mu _1}(x^0)G_{\mu _2}(x^1)\mathrm{}G_{\mu _n}(x^{n1}).$$

Here $`ϵ`$ denotes the maximal rank conditions given by $`ϵ_{ij}=\mathrm{min}\{r_i,\mathrm{},r_j\}`$. Notice that the cohomology version of (4) follows from Thm. 7.10 and Prop. 7.13 of . The denominator of (4) is the monomial

$$𝔊_{v(ϵ)}(x^0,x^1,\mathrm{},x^n)=\underset{i=1}{\overset{n1}{}}G_{R_i}(x^{i1})=\underset{i=1}{\overset{n1}{}}(x_1^{i1}x_2^{i1}\mathrm{}x_{r_{i1}}^{i1})^{d_{i+1}}.$$

By using that $`G_{R_i}(x^{i1})G_{\mu _i}(x^{i1})=G_{\stackrel{~}{\mu }_i}(x^{i1})`$ \[7, Cor. 6.5\] we deduce that

$$𝔊_{v(r)}(x^0,x^1,\mathrm{},x^n)=\underset{\underset{¯}{\mu }}{}c_{\underset{¯}{\mu }}(r)G_{\stackrel{~}{\mu }_1}(x^0)G_{\stackrel{~}{\mu }_2}(x^1)\mathrm{}G_{\stackrel{~}{\mu }_n}(x^{n1}).$$

This proves the equivalence of (I) and (II). Now since the last descent of $`v(r)`$ occurs before position $`d`$, it follows from \[18, Thm. 9.7\] that

(5)
$$𝔊_{v(r)}(x^0,x^1,\mathrm{},x^n)=\underset{u_i𝒮_{d_{i1}}}{}C_{v,w(\rho ,d)}^{(u_1\times \mathrm{}\times u_n)w(\rho ,d)}𝔊_{u_1}(x^0)\mathrm{}𝔊_{u_n}(x^{n1}),$$

where $`𝒮_{d_{i1}}`$ is the symmetric group on $`d_{i1}`$ elements, and $`u_1\times \mathrm{}\times u_n𝒮_{d_0+\mathrm{}+d_{i1}}`$ is the Cartesian product of the permutations $`u_i`$. Because the left hand side is symmetric in each set of variables $`x^i`$, it follows that all permutations $`u_i`$ that occur with non-zero coefficient must be Grassmannian with descent at position $`r_{i1}`$, so $`u_i=w(\lambda _i,r_{i1})`$ for a partition $`\lambda _i`$. Furthermore, since $`G_{R_i}(x^{i1})`$ divides the left hand side of (5), each partition $`\lambda _i`$ must have the form $`\stackrel{~}{\mu }_i`$ for a partition $`\mu _i`$. Using that

$$w(\rho (\underset{¯}{\mu }),d)=\left(w(\stackrel{~}{\mu }_1,r_0)\times \mathrm{}\times w(\stackrel{~}{\mu }_n,r_{n1})\right)w(\rho ,d),$$

we deduce that

(6)
$$𝔊_{v(r)}(x^0,x^1,\mathrm{},x^n)=\underset{\underset{¯}{\mu }}{}C_{v(r),w(\rho ,d)}^{w(\rho (\underset{¯}{\mu }),d)}G_{\stackrel{~}{\mu }_1}(x^0)G_{\stackrel{~}{\mu }_2}(x^1)\mathrm{}G_{\stackrel{~}{\mu }_n}(x^{n1}).$$

This proves the equivalence of (II) with (III). ∎

###### Example 2.

Suppose that $`n=3`$ and let $`r`$ be the set of rank conditions

$$\begin{array}{ccccccc}r_{00}& & r_{11}& & r_{22}& & r_{33}\\ & r_{01}& & r_{12}& & r_{23}\\ & & r_{02}& & r_{13}\\ & & & r_{03}\end{array}=\begin{array}{ccccccc}1& & 4& & 3& & 3\\ & 1& & 2& & 2\\ & & 1& & 1\\ & & & 0\end{array}$$

Here, $`(d_0^{},d_1^{},d_2^{})=(8,7,3)`$, $`(d_0,d_1,d_2,d_3)=(11,10,6,3)`$, and the Zelevinsky permutation $`v(r)`$ is $`(7,\mathrm{\hspace{0.17em}4},5,8,9,\mathrm{\hspace{0.17em}1},2,11,\mathrm{\hspace{0.17em}3},6,10)`$. The partition $`\rho `$ is the concatenation of a $`7\times 10`$ rectangle with a $`3\times 6`$ rectangle, and so equals $`(16,16,16,10,10,10,10)`$. This is the shaded part of the partition shown in (7).

Let $`\underset{¯}{\mu }=(\mathrm{},(2,1,1),(1))`$ be a sequence of partitions. Then $`\underset{¯}{\overset{~}{\mu }}=((6),(5,4,4,3),(1))`$ and the partition $`\rho (\underset{¯}{\mu })`$ is $`(17,16,16,15,14,14,13,6)`$, which is illustrated below.

(7)
In Example 1 of , the quiver coefficient $`c_{\underset{¯}{\mu }}(r)`$ was computed to be 1. Due to our different conventions, the corresponding term there is $`1s_{\text{}}s_{\text{}}`$, which is indexed by the sequence of partitions $`(\mathrm{},(3,1),(1))`$. Later, we will use formulas from  and  to calculate that the corresponding decomposition coefficients and Schubert structure constants are both 1.

###### Remark 3.

The alternating signs of the decomposition coefficients can be explained geometrically using Brion’s theorem as follows. Let $`v`$ be a permutation whose descents occur at positions in $`\{r_0,r_0+r_1,\mathrm{},r_0+\mathrm{}+r_{n1}\}`$. Fix a large integer $`N`$ and let $`Y=\mathrm{Fl}(r_0,r_0+r_1,\mathrm{},r_0+\mathrm{}+r_{n1};^{nN})`$ be the variety of partial flags of the indicated type in $`^{nN}`$. Then $`𝔊_v`$ represents the class $`[𝒪_{Y_v}]`$ of the structure sheaf of the Schubert variety $`Y_v`$ of $`Y`$ . The product of Grassmannians

$$X=\mathrm{Gr}(r_0,N)\times \mathrm{Gr}(r_1,N)\times \mathrm{}\times \mathrm{Gr}(r_{n1},N)$$

can be identified with a subvariety of $`Y`$ by mapping each point $`(V_1,\mathrm{},V_n)X`$ to the partial flag $`V_1V_1V_2\mathrm{}V_1\mathrm{}V_n`$ in $`Y`$. If we let $`x^i=\{x_1^i,\mathrm{},x_{r_i}^i\}`$ denote the $`K`$-theoretic Chern roots of the dual of the tautological subbundle corresponding to the $`i`$th factor of $`X`$, then the specialization $`𝔊(x^0,x^1,\mathrm{},x^n)`$ is obtained by restricting the class $`[𝒪_{Y_v}]`$ to the Grothendieck ring of $`X`$. When the Schubert variety $`Y_v`$ is in general position, it follows from \[4, Lemma 2\] that the subvariety $`X_v:=XY_v`$ of $`X`$ has rational singularities. We furthermore obtain that

$$[𝒪_{X_v}]=𝔊_v(x^0,x^1,\mathrm{},x^n)=b_{\underset{¯}{\mu }}(v)G_{\mu _1}(x^0)G_{\mu _2}(x^1)\mathrm{}G_{\mu _n}(x^{n1})$$

in the Grothendieck ring of $`X`$. Now since the right hand side of this identity is a linear combination of Schubert structure sheaves on the generalized flag variety $`X`$, we conclude from \[4, Thm. 1\] that $`(1)^{{\scriptscriptstyle |\mu _i|}\mathrm{}(v)}b_{\underset{¯}{\mu }}(v)0`$, as required.

In  similar geometry is used to study the restriction of Schubert classes $`[Y_v]`$ in a full flag manifold $`Y`$ to products $`X`$ of flag manifolds embedded in $`Y`$ in a similar fashion to that given here. There, the subvariety $`X_v`$ is identified as an intersection of Schubert varieties in $`Y`$. This is used to identify the decomposition coefficients as particular Schubert structure constants, for cohomology. The analogous identification of $`K`$-theoretic decomposition coefficients with $`K`$-theoretic Schubert structure constants is accomplished in .

## 3. Alternative formulas for quiver coefficients

By Theorem 1, formulas for the decomposition coefficients and Schubert structure constants give alternative formulas for the quiver coefficients. We give three examples of this for the cohomology quiver coefficients (which are indexed by sequences of partitions such that $`|\mu _i|`$ equals the expected codimension of the quiver variety, see ).

The formulas of  for the decomposition coefficients give formulas for quiver coefficients in cohomology and in $`K`$-theory. We state this formula for the cohomology decomposition coefficients. Suppose that $`v`$ is a permutation whose descents occur at positions in $`\{r_0,r_0+r_1,\mathrm{},r_0+\mathrm{}+r_{n1}\}`$. The decomposition coefficient $`b_{\underset{¯}{\mu }}(v)`$ is equal to the number of sequences of semistandard tableaux $`(T_1,\mathrm{},T_n)`$ such that

* The shape of $`T_i`$ is the conjugate (matrix transpose) of the partition $`\mu _i`$,
* The entries of $`T_i`$ are strictly larger than $`r_0+\mathrm{}+r_{i2}`$, and
* Concatenating the bottom-up, left-to-right column reading words of the tableaux $`T_1,T_2,\mathrm{},T_n`$ gives a reduced word for $`v`$.

The quiver coefficient computed in Example 2 corresponds to the sequence of tableaux

| $`1`$ |
| --- |
| $`2`$ |
| $`3`$ |
| $`4`$ |
| $`5`$ |
| $`6`$ |

| $`2`$ | $`3`$ | $`4`$ | $`5`$ |
| --- | --- | --- | --- |
| $`3`$ | $`4`$ | $`5`$ | $`6`$ |
| $`4`$ | $`5`$ | $`6`$ | $`7`$ |
| $`7`$ | $`8`$ | $`9`$ |
| $`10`$ |

which encodes the following reduced word:

$$v(r)=s_6s_5s_4s_3s_2s_1s_{10}s_7s_4s_3s_2s_8s_5s_4s_3s_9s_6s_5s_4s_7s_6s_5s_8.$$

As another example, Knutson  gives an algorithm to compute any cohomology Schubert structure constant $`C_{u,v}^w`$, i.e., when $`\mathrm{}(u)+\mathrm{}(v)=\mathrm{}(w)`$, where $`\mathrm{}(u)`$ is the length of a permutation $`u`$. While this involves signs in general, there are no signs when $`w`$ is a Grassmannian permutation. Thus, this gives a subtraction-free algorithm to compute the quiver coefficient $`c_{\underset{¯}{\mu }}(r)=C_{v(r),w(\rho ,d)}^{w(\rho (\underset{¯}{\mu }),d)}`$.

Finally, Kogan  gives a generalization of the Littlewood-Richardson rule for the cohomology Schubert structure constants $`C_{v,w(\lambda ,d)}^u`$, when $`v`$ has no descents after position $`d`$. We give a mild reformulation of his formula in terms of chains in the Bruhat order from $`v`$ to $`u`$ that give valid reading words for tableaux of shape $`\lambda `$.

A saturated chain $`\gamma `$ in the $`d`$-Bruhat order is a sequence of permutations

$$\gamma :v=v_0v_1v_2\mathrm{}v_t=u,$$

where $`\mathrm{}(v_i)=\mathrm{}(v)+i`$ and $`v_{i1}^1v_i`$ is a transposition $`(j_i,k_i)`$ with $`j_id<k_i`$ for each $`i=1,\mathrm{},t`$. The word of such a chain $`\gamma `$ is the sequence of integers

$$v_1(k_1),v_2(k_2),\mathrm{},v_t(k_t).$$

Kogan’s formula \[15, Theorem 2.4\] asserts that if $`v`$ has no descents after position $`d`$, then $`C_{v,w(\lambda ,d)}^u`$ is equal to the number of saturated chains in the $`d`$-Bruhat order from $`v`$ to $`u`$ whose word is the left-to-right, bottom-up row reading word of a tableau of shape $`\lambda `$.

For the quiver coefficient of Example 2, we have $`d=8`$ and there is exactly one saturated chain in the $`d`$-Bruhat order that goes from $`v(r)`$ to $`w(\rho (\underset{¯}{\mu }))`$ and whose word is a reading word for a semistandard tableau of shape $`\rho `$.

To describe it, we define a chain in the $`d`$-Bruhat order to be increasing if its word is an increasing sequence. If there is an increasing chain from $`v`$ to $`u`$, then it is unique, the permutation $`vu^1`$ is the product of disjoint cycles where the numbers decrease in each cycle, and the partition of the numbers by the cycles they lie in is non-crossing \[2, p. 655\]. The desired chain has length 88 and it is the concatenation of increasing chains of lengths $`10,10,10,10,16,16,16`$, respectively. Below, we display each increasing chain on a separate line. Each product of cycles on a given line is $`v_jv_i^1`$, where the increasing subchain for that line is from $`v_i`$ to $`v_j`$.

$$\begin{array}{c}(21,20,19,18,17,16,15,14,13,12,11)\hfill \\ (19,18,17,16,15,14,13,12,11,10,9)\hfill \\ (18,17,16,15,14,13,12,11,10,9,8)\hfill \\ (16,15,14,13,12,11,10,9,8,6,5)\hfill \\ (25,24,23,22,21)(20,19)(17,16)(15,14,13,12,11,10,9,8,6,5,4)\hfill \\ (23,22,21,19,16,14,13,12,11,10,9,8,6,5,4,3,3,2)\hfill \\ (22,21,19,16,14,13,12,11,10,9,8,6,5,4,3,2,1)\hfill \end{array}$$

This chain corresponds to the following semistandard tableau of shape $`\rho `$.

| $`1`$ | $`2`$ | $`3`$ | $`4`$ | $`5`$ | $`6`$ | $`8`$ | $`9`$ | $`10`$ | $`11`$ | $`12`$ | $`13`$ | $`14`$ | $`16`$ | $`19`$ | $`21`$ |
| --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- |
| $`2`$ | $`3`$ | $`4`$ | $`5`$ | $`6`$ | $`8`$ | $`9`$ | $`10`$ | $`11`$ | $`12`$ | $`13`$ | $`14`$ | $`16`$ | $`19`$ | $`21`$ | $`22`$ |
| $`4`$ | $`5`$ | $`6`$ | $`8`$ | $`9`$ | $`10`$ | $`11`$ | $`12`$ | $`13`$ | $`14`$ | $`16`$ | $`19`$ | $`21`$ | $`22`$ | $`23`$ | $`24`$ |
| $`5`$ | $`6`$ | $`8`$ | $`9`$ | $`10`$ | $`11`$ | $`12`$ | $`13`$ | $`14`$ | $`15`$ |
| $`8`$ | $`9`$ | $`10`$ | $`11`$ | $`12`$ | $`13`$ | $`14`$ | $`15`$ | $`16`$ | $`17`$ |
| $`9`$ | $`10`$ | $`11`$ | $`12`$ | $`13`$ | $`14`$ | $`15`$ | $`16`$ | $`17`$ | $`18`$ |
| $`11`$ | $`12`$ | $`13`$ | $`14`$ | $`15`$ | $`16`$ | $`17`$ | $`18`$ | $`19`$ | $`20`$ |

###### Remark 4.

It would be interesting to give bijections between the formulas discussed here for the quiver coefficients (in cohomology) with those given in .


text:
# Line shape diagnostics of Galactic ²⁶Al

## 1 Introduction

Current Galactic nucleosynthesis reveals itself through the decay of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$, one of its radioactive by-products with a mean lifetime of $`1.04\times 10^6`$ y. $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ undergoes $`\beta ^+`$-decay into an excited state of 26Mg, which de-excites through emission of a gamma-ray photon at 1808.7 keV. This gamma-ray line has been observed and imaged throughout the Galaxy (Mahoney et al., 1982; Diehl et al., 1995; Oberlack, 1997; Knödlseder et al., 1999; Plüschke et al., 2001). Sources of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ may be AGB stars and novae, but massive stars (via core-collapse supernovae and winds from Wolf-Rayet stars) have been found the most plausible and probably dominating sources (Prantzos & Diehl, 1996). The rather irregular $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ emission along the plane of the Galaxy, and its consistency with the patterns of tracers of massive-star activity, is the main argument for favouring massive stars as the sources (Diehl et al., 1996; Knödlseder et al., 1999; Plüschke et al., 2001). Flux measurements have been employed to study the nature of the sources, comparing with predicted $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ yields from models of the source types. The amount of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ present in the ISM of the Galaxy has been estimated at $`2\mathrm{M}_{}`$, and used to argue for the roles of different source types. But the uncertainties about the spatial distribution and total number of nucleosynthesis events add to source yield uncertainties, providing only qualitative arguments for the nature of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ sources (Prantzos & Diehl, 1996). Therefore, locally constrained candidate source populations have been studied, such as in the Cygnus region (Knödlseder et al., 2000; Plüschke et al., 2001). In such a case, the distance to the sources is constrained to a smaller interval, along with the radial velocity due to Galactic rotation.

Measurements of Galactic $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ with high-resolution spectrometers have produced somewhat controversial results: The initial discovery with the space-borne HEAO-C Ge spectrometer had reported a narrow line (intrinsic width (FWHM) $`(0+3)`$ keV; Mahoney et al., 1984). But the GRIS balloon-borne Ge spectrometer found the line to be significantly broadened (intrinsic FWHM $`(5.4\pm 1.4)`$ keV; Naya et al. (1996)). Such a broad line, however, cannot be explained easily (see Chen et al., 1997). If the origin of the line broadening was thermal, the $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ decay region would need to be at a temperature of $`4.5\times 10^8`$ K. Alternatively, $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ isotopes would have to maintain a mean velocity around 540 km s-1 over their 1 My decay time, travelling kpc distances at those speeds. One may either assume that a substantial fraction of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ is injected into such rather large interstellar cavities, or that a substantial fraction of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ condenses onto dust grains before deceleration, so it maintains its momentum throughout passages of supernova remnant shells or other obstacles. The velocity could also be a result of re-acceleration of dust grains by interstellar shocks in the neighbourhood of the source, allowing them to maintain a high velocity over the $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ decay time scale (Sturner & Naya, 1999). None of these explanations is straightforward or without problems. A firm measurement of the $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ gamma-ray line width is desirable, before questioning our understanding of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ fate from its production sites until decay in interstellar space.

New measurements have been obtained recently with Ge spectrometers aboard the high energy solar spectroscopy imager RHESSI (Smith, 2003) and the INTEGRAL observatory. The RHESSI result was derived through Earth occultation analysis of data while pointing at the sun. They obtain an intermediate intrinsic line width of about $`(2.0\pm 0.8)`$ keV FWHM. The preliminary INTEGRAL measurement also suggests a narrow line, but systematic uncertainties are still large (Diehl et al., 2003). Within the given uncertainties, the current set of measurements is mildly inconsistent. But more measurements have been recorded with INTEGRAL’s SPI Ge spectrometer already, so that longitude-resolved line width results are at the horizon.

We explore the potential of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ decay line shape measurements for diagnostics on the sources of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ and their interstellar environment. We follow up on earlier analysis by Gehrels & Chen (1996), who showed that the structure of the Galaxy should be reflected in the position of the line due to Doppler shift from Galactic rotation. In this paper we employ an updated spatial distribution model for the plausible sources of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ in the Galaxy. We also account for the fate of ejected $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ in interstellar space through different model variants which reflect ejections by winds and/or supernovae into cavities of plausible sizes for the massive-star environment of the $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ sources. Our aim is to illustrate the diagnostic power of measuring the $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ gamma-ray line’s position and width; this should be feasible with current instrumentation through imaging spectroscopy, even if a detailed decomposition of the line shape may still be beyond reach.

## 2 $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ Sources in the Galaxy

Our model for the distribution of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ in the Galaxy is based on two separate aspects: the distribution of nucleosynthesis events in the Galaxy, and the distribution of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ in interstellar space following an individual nucleosynthesis event. For each of these, spatial as well as velocity-space densities have to be considered.

The angular distribution of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ 1809 keV emission on the sky correlates well with tracers of ionisation, such as Hα or free-free emission. Therefore we adopt a three-dimensional model for the space density of free electrons as our parent distribution for $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ sources in the Galaxy. Such a model has been derived by Taylor & Cordes (1993) from pulsar dispersion measure observations (a cut through this model along the Galactic plane can be seen in Fig. 1); it was updated in Cordes & Lazio (2002). Alternative spatial models, such as the smooth, axisymmetric one by Gómez et al. (2001) will probably yield similar line shape results.

The Doppler shifts due to Galactic rotation can then be determined from the Galactic rotation curve. For our model we used the results obtained by Olling & Merrifield (2000) from fitting radial velocity measurements with a five-component mass model of the Galaxy, consisting of a stellar bulge, a stellar disc, two gas discs (H i, H2) and a dark-matter halo. Because their determination of the rotation curve depends on the values of the distance to the galactic centre $`R_0`$ and the local circular speed $`\mathrm{\Theta }_0`$, which are not known to a high degree of precision, they allowed these parameters to vary over a broad range of values. In view of these uncertainties and because we are interested mainly in the inner Galaxy, we approximated the rotation curve given by Olling & Merrifield for the IAU standard values $`R_0=8.5\mathrm{kpc}`$ and $`\mathrm{\Theta }_0=220\mathrm{km}\mathrm{s}^1`$ with the radial dependence:

$$|v|(R)=220\mathrm{km}\mathrm{s}^1\left[1\mathrm{exp}(R/1\mathrm{kpc})\right]$$

the velocity vector being parallel to the plane and perpendicular to the vector pointing from the galactic centre to the source location.

Superimposed on Galactic rotation is the motion of freshly synthesised radioactive material due to the parental supernova explosion or the ejecting Wolf-Rayet star wind and its slowed-down motion in the ISM before decay, i.e. within $`10^6`$ yr. Concentrating first on supernovae, we adopt a particular expansion behaviour: Recent hydrodynamic simulations of type II supernovae by Kifonidis et al. (2003) find that the expansion of the bulk of nucleosynthetic SN products such as $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ may be at velocities less than 1200 km s-1. To reflect their results, we allow $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ to expand freely with a velocity of 1500 km s-1 until it reaches the radius of the SN reverse shock formed by circumstellar interaction. After this point, we expand $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ at the velocity of the blast wave shock; this gives us a conservative estimate because $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ is likely to move slower than the forward shock. For our model of SNR dynamics from circumstellar interaction, we adopt the values for Kepler’s supernova remnant shock positions and velocities given by McKee & Truelove (1995).

At present, our model does not include other $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ sources; Type Ib/Ic supernovae and Wolf-Rayet stars (Prantzos & Diehl, 1996), which eject matter at similar or even higher speeds than Type II SNe (Mellema & Lundqvist, 2002; Prinja et al., 1990; Garcia-Segura et al., 1996). Also, the interaction of ejected matter with the surrounding medium depends on the star formation history of the source region, where bubbles forming around groups of young massive stars play a potentially large role. Cavities extending over several hundred pc have been observed in galaxies (Oey & Clarke, 1996), and the Eridanus cavity (Burrows et al., 1993) presents us with a nearby example of such a cavity, extending from the Orion star forming region to very near the Sun. Matter ejected into such a low-density bubble could expand almost freely until reaching the boundary whereas typically assumed ISM densities $`(n_\mathrm{H}1\mathrm{cm}^3)`$ would slow it down quite rapidly. To keep the model simple at first, we adopt above SNR model as typical for $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ sources; refinements will be discussed in our subsequent studies.

With these assumptions, the ejected $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ moves freely for $`2`$ kyr, then decelerates with the SNR’s shell. The shell reaches a radius where it dissolves in the ISM at an age comparable to the lifetime of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ , when a significant fraction has therefore already decayed. We note that the expansion velocity drops below the characteristic rotational velocity of 220 km s-1 at $`40`$ kyr, when 96% of the $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ is still left. Therefore the contribution from expansion to the overall line width will be rather small in our model.

## 3 Line Shape Diagnostics

We obtain simulated sky maps and spectra from a Monte Carlo scheme: $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ source locations are chosen randomly from a spatial distribution proportional to the free electron density, distributing candidate source positions within a volume centered on the Galaxy and extending 25 kpc in the plane and 7.5 kpc perpendicular to the plane. The free-electron density within this volume is taken from Taylor & Cordes (1993). For each nucleosynthesis event, a random age is chosen within the interval $`[0,10^7\mathrm{yr}]`$. From this we evaluate the intrinsic velocity distribution and size of the $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ source, following the above expansion model. The age of the nucleosynthesis event thus determines extent and intrinsic velocity of its ejecta, as well as their 1.809 MeV luminosity. We represent each event by $`2^{10}`$ mass elements to reflect its spatial extent.

With the observer at $`R_0=8.5\mathrm{kpc}`$ and $`\mathrm{\Theta }_0=220\mathrm{km}\mathrm{s}^1`$, we obtain viewing direction and radial velocity of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ sources. Direction and radial velocity give us the coordinates of the $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ source mass element in a data space of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ decay luminosity as a function of longitude, latitude and photon energy.

Projecting this data volume onto the longitude-energy plane, we obtain a map of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ line intensities as a function of Galactic longitude and observed photon energy (See Fig. 2). The intrinsic velocity spreads and spatial source distributions lead to a line blurring of $`0.30.5`$ keV along the plane of the Galaxy. Galactic rotation leads to the symmetric line shifts east and west of the Galactic centre. Deviating from the trend of decreasing surface brightness with increasing separation from the Galactic centre, we notice a prominent flux enhancement around $`70\mathrm{°}`$, which corresponds to the direction tangential to the Carina-Sagittarius spiral arm, which is also clearly visible in the longitude profile of our source distribution model, superimposed as a histogram in the upper half of the figure; see also Fig. 1.

In order to compare with a measured line profile, we integrate our simulated skymap of line energies and intensities over a region of interest of and obtain a resulting spectrum corresponding to an observation of this region without spatial, but with perfect spectral resolution. The spectrum shown in Fig. 3 represents a region-of-interest chosen to reflect the RHESSI analysis of the inner Galaxy (Smith, 2003). Fitting a Gaussian to this spectrum yields an equivalent line width of 1.0 keV (FWHM). The deviation from a Gaussian shape, which appears clear in our model spectrum (Fig. 3, continuous line versus dotted line) is probably too small to be detectable with a realistic Ge detector of instrumental resolution 2.8 keV FWHM (approximate for SPI on INTEGRAL, determined by in-orbit measurements of detector background lines; Attié et al., 2003), convolution with the instrument response suppresses the difference between the measured flux and a Gaussian by a factor of $`2000`$ (see dashed line in Fig. 3).

Nevertheless, spatially resolved observations can – at least partially – separate the rotational effect from the total line broadening. Fig. 4 compares the model spectra of the east and west part of the inner galactic region. (defined by $`b[5\mathrm{°},5\mathrm{°}]`$ and $`l[4\mathrm{°},30\mathrm{°}]`$, $`l[30\mathrm{°},4\mathrm{°}]`$, respectively) If we assume an instrument with a spectral resolution of 2.8 keV FWHM, the observed spectra are again almost indistinguishable from Gaussians, but we expect their centroids to be shifted by a significant energy offset. For our choice of parameters, she shifts amount to $`0.25`$ keV for the eastern and $`+0.25`$ keV for the western part. A real measurement would yield a line width that is lower than the width obtained for the entire inner Galaxy. When we fit Gaussians to these resolution-limited spectra, we obtain $`0.9`$ keV, compared to $`1.0`$ keV for the whole inner region ($`b[5\mathrm{°},5\mathrm{°}]`$, $`l[30\mathrm{°},30\mathrm{°}]`$, Fig. 3). This is due to the fact that partial-region spectra only include a lower dynamic range of velocities.

We used data analysis parameters from the first inner-Galaxy observations of INTEGRAL’s core programme to estimate the possible precision of gamma-ray line centroid measurements. By using Gaussian fits to simulated spectra with varying levels of statistical noise, we tested the relation of the achievable line position determination accuracy and the signal-to-noise ratio. We confirm the centroid uncertainty to be proportional to the noise-to-signal ratio, therefore scaling with the inverse square root of exposure time. At present, noise is dominated by systematic uncertainties, resulting in a position uncertainty of $`\pm 0.19`$ keV. If we extrapolate to the full exposure of 3 Ms scheduled for the first year of INTEGRAL operations, we estimate a statistical uncertainty for the $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ line centroid of $`\pm 0.06`$ keV. We expect that systematic uncertainties in INTEGRAL results can be reduced in the near future through studies of SPI’s spectral resolution, energy calibration stability, and background in-flight behaviour. When systematic uncertainties are reduced below the level of statistical uncertainty, we expect a $`3\sigma `$ detection of the Doppler shift relative to an equally long observation at the Galactic longitude of maximum Doppler shift at $`l=330\mathrm{°}`$.

## 4 Conclusions

We model $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ sources in the Galaxy, adopting massive stars as the dominating sources. Using Galactic rotation and plausible assumptions for the fate of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ from ejection by the supernova or Wolf Rayet star into until decay in interstellar space, we derive an expected profile for the 1809 keV gamma-ray line from the decay of Galactic $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$. For this, we integrate along the lines of sight over the Doppler-shifted source regions of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ emission with their intrinsic state of dynamical evolution.

Measurements of the 1809 keV emission from galactic $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ play in principle a role similar to the H i 21 cm radiation, with the benefit that the Galaxy is always optically thin to MeV gamma radiation. Current instruments are unable to improve the knowledge of galactic rotation over H i results, the basis for the inner galaxy rotation curve by Olling & Merrifield (2000), but the knowledge of rotation can be used to test the position of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ sources.

Our result demonstrates that the gamma-ray line profile reflects the kinematics of decaying $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ in the ISM. However, current Ge detectors will probably be unable to detect line shape departures from a simple Gaussian shape for spectra such as predicted by our model. Nevertheless, centroid and width of the line will provide a diagnostic for the $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ sources in the Galaxy.

Detection of the expected amount of line shift would put a limit on the contribution of local emission to the $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ flux in the direction of the inner galaxy. By their massive star origin, $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ and H ii-regions are connected; the latter having also been used to measure galactic rotation (Brand & Blitz, 1993). H ii regions are created by the ionising radiation from O stars, therefore probe the first 2 My of star formation. The peak of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ emission from a coeval group of massive stars only begins at 2 My, continuing for another 10 My (Plüschke et al., 2001). This demonstrates that $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ and the other analyses of galactic rotation may complement each other.

Our model parameters, chosen to represent supernova-produced $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ with ejection into an typical ISM environment, predict a line width of $``$ 1 keV for the inner Galaxy. This value is on the low side of the recent RHESSI measurement (Smith, 2003), and significantly below the “broad” line reported from the GRIS balloon measurement (Naya et al., 1996). We suggest, therefore, that $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ decay in the interstellar medium is likely to teach us more about the ejection and expansion characteristics of nucleosynthesis ejecta, and thus about the morphology of the interstellar medium in the vicinity of massive stars, our assumed sources of $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ in the Galaxy. For example, if $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ sources typically are surrounded by cavities from earlier massive-star action, this could lead to some additional broadening of the observed $`{}_{}{}^{26}\mathrm{Al}_{}^{}`$ gamma-ray line. Further imaging spectroscopy analysis of RHESSI data and of measurements with the SPI Ge spectrometer on INTEGRAL (launched in October 2002; Winkler et al., 2003) promise to provide the data for such studies.


text:
# The Effects of Low-Temperature Dielectronic Recombination on the Relative Populations of the Fe M-Shell States

## 1 Introduction

New X-ray observatories such as the Chandra X-ray Observatory and XMM- Newton have made high resolution spectroscopy of active galaxies possible for the first time, allowing the detection of phases of gas that were previously unknown. The physical state of this gas is interpreted by reference to large-scale numerical simulations, hence, it is critical that physical processes that occur in an ionized plasma be fully understood (the main topic of the conference “Spectroscopic Challenges of Photoionized Plasmas”, held at the University of Kentucky, Lexington, Kentucky, USA on the 15 - 18 November, 2000; \[Ferland & Savin 2001\]).

The ionization structure and temperatures in cosmic plasmas depend strongly on ionization and recombination processes. Recombination can occur via radiative recombination, charge transfer, or dielectronic recombination (DR). The DR process involves the capture of a free electron by an ion, resulting in doubly-excited recombined species with the electron in an auto-ionizing state. This is followed either by auto-ionization (i.e., the reverse process) or the emission of a photon, the latter leaving the recombined ion in a stable state.

There are two varieties of DR. The first involves the capture of the electron to auto-ionizing states with high principal quantum number, with an accompanying core excitation with a change in principal quantum number $`\mathrm{\Delta }`$$`n>0`$ (e.g. Burgess 1964). This form of DR dominates over radiative recombination at temperatures comparable with the ionization potential, i.e collisionally ionized plasmas. Nevertheless, terms of the same parity as the ground term exist between the ground state and the first excited state of the opposite parity, and thus a series of autoionizing states converge on these terms (see Nussbaumer & Storey 1983). This results in a second type of DR in which there is no change in the principal quantum number of the excited core, or $`\mathrm{\Delta }`$$`n=0`$, which can proceed at low temperatures for which the thermal energy of the free electron is less than the excitation energy of first resonance of the recombining ion. Low-temperature DR is usually the dominant process in photoionized plasmas, with temperatures typically 5 - 10% of the ionization potential, such as those detected in X-ray spectra of Seyfert galaxies (e.g Reynolds 1997; George et al. 1998; Sako et al. 2000; Kaspi et al. 2001, 2002; Kinkhabwala et al. 2002; Turner et al. 2003).

While low-temperature DR rates have been calculated for a number of abundant 2nd and a few 3rd row elements (Nussbaumer & Storey 1983; Nussbaumer & Storey 1986; Nussbaumer & Storey 1987), the full set of ionization states have only been completed for 2nd row elements. One of the difficulties in these calculations is that the rates depend on the accurate determination of the low-level autoionizing states (see Gu 2003). Ali et al. (1991) estimated low-temperature DR rate coefficients for other ions by taking the mean values from the first four ions of C, and O calculated by Nussbaumer & Storey (1983), and demonstrated that the model-predicted emission-line strengths were strongly affected when these rates were introduced. Savin (2000) has shown that uncertainties in DR rates translate into similar uncertainties in predicted ionic column densities, which may hamper the determination of elemental abundances ratios in the intergalactic medium. There has been recent work in determining both high- and low- temperature DR rates for L-shell (the Li- through Ne-like iso-electronic sequences), both experimentally (Savin et al. 1999, 2002) and computationally (Gu 2003; Badnell et al. 2003), the results of which emphasize the importance of this process in photoionized plasma. Note that, due to the difficulties in calculating the energies of the autoionizing states, experimental results are critical.

On the other hand, there has not been any recent work published on $`\mathrm{\Delta }`$$`n=0`$ rates for M-shell ions (the Na- to Ar-like sequence). This is unfortuitous, since M-shell Fe ions, Fe IX to Fe XVI, contribute strongly to the unresolved transition array (UTA) of inner shell $`n=23`$ lines seen in absorption in high resolution X-ray spectra of several Seyfert galaxies observed with XMM-Newton and Chandra such as IRAS 13349+2438 (Sako et al. 2001), NGC 3783 (Blustin et al. 2002; Kaspi et al. 2002; Netzer et al. 2003), Mrk 509 (Pounds et al. 2001; Yaqoob et al. 2003), and NGC 5548 (Steenbrugge et al. 2003; Steenbrugge et al., in preparation). For N- and M-shell Fe, the UTA features lie between $``$ 15.5 Å and 17 Å , depending on which ions are present (Behar, Sako, & Kahn 2001). In principal, the UTA can be used to constrain the ionization state of the absorbers, which is especially valuable if the resonance lines from H-, He-, and Li-like C, N, and O are saturated. However, in the case of NGC 3783 (Netzer et al. 2003), the ionization state suggested by the UTA wavelengths seems lower than that predicted by photoionization models generated to fit CNO absorption features and the ionization state/column density of 3rd row elements such as Si and S. A similar discrepancy appears to be the case for NGC 5548 (Steenbrugge et al., in preparation). One of the possible causes Netzer et al. suggested to explain this mismatch is the lack of $`\mathrm{\Delta }`$$`n=0`$ rates for the M-shell Fe ions, which leads to the models predicting the Fe in too high an ionization state (compared to lower Z elements).

In order to explore the effect of $`\mathrm{\Delta }`$$`n=0`$ DR on the M-shell Fe ionization balance, we adopted the approach described in Ali et al. (1991), adding estimated rate coefficients to the development version of the photoionization code Cloudy (Ferland et al. 1998). In order to gauge the magnitude of the effect, model grids were generated with and without these rates. We also examined the effects of uncertainties in the estimates rates. The model details and results are described below.

## 2 Modeling Methodology

Since the mean $`\mathrm{\Delta }`$$`n=0`$ rate coefficients for CNO show a obvious dependence on the residual charge of the ion before recombination (Ali et al. 1991), we would expect a strong charge dependence among the 3rd and 4th row M-shell ions. In Figure 1, we show the rates for the L-Shell Fe and Ar ions from Gu (2003) for an electron temperature of 4 eV ($``$ 5 x 104K), similar to what we would expect in photoionized plasmas in which the iron abundance was peaked at the M-shell. Since they span the same range in residual charge, one might expect that the M-shell Fe rates would be similar to the L-shell Ar rates. Hence, we estimated the rate coefficients for iron by generating 2nd-order polynomial fits to the L-shells rates of Fe and Ar and the mean rates for the CNO sequence (Ali et al. 1991), with the functional form:

$$R=1.0\times 10^{10}10^{C1+C2xZ+C3xZ^2}\mathrm{cm}^3\mathrm{s}^1$$
(1)
where $`Z`$ is the residual nuclear charge of the ion before recombination. The individual fits are shown in Figure 1, and the values of the fit coefficients are listed in Table 1. Since Gu’s calculations show a different dependence on $`Z`$ for different elements within the L-shell, we opted not to use this fit for the other 3rd and 4th row elements. (in some cases, the behavior within the shell cannot be fit with a second order polynomial). However, for the sake of completeness, we did estimate $`\mathrm{\Delta }`$$`n=0`$ rates for these ions using a linear fit to set of data including the Fe and Ar L-shell rates and the mean rates for the CNO sequence (Ali et al. 1991), as shown by the dotted line in Figure 1, with the functional form:

$$R=3.0\times 10^{12}10^{0.1Z}\mathrm{cm}^3\mathrm{s}^1.$$
(2)
Since $`\mathrm{\Delta }`$$`n=0`$ DR are not fast for recombination from closed shells over the range of temperatures we consider, we did not include estimated DR for those ions. Note that we did not include temperature dependence for our estimated rate coefficients.

To quantify the effects of these missing DR rates we performed a series of photoionization calculations using the best existing data, but with and without these estimates of the $`\mathrm{\Delta }`$$`n=0`$ DR. We did not introduce new high-temperature DR rates, using, instead, the fit to the rates for Fe given in Arnaud & Raymond (1992). For the models, we assumed a slab geometry, solar abundances (e.g. Grevesse & Anders 1989), a number density nH $`=`$ 108 cm-3 and total hydrogen column density of NH $`=`$ 1 x 2022 cm-2, typical of X-ray absorbers; note that the predicted ionization structure is insensitive to nH, unless the densities exceed 1010 cm-3. For the spectral energy distribution of the incident continuum radiation, we assumed a power law of the form F $``$ $`\nu `$, where $`\alpha `$ $`=`$ 1 for $`h\nu `$ $`<`$ 13.6 eV, 1.4 for 13.6 eV $``$ $`h\nu `$ $``$ 600 eV, and 0.8 for $`h\nu `$ $`>`$ 600 eV. We generated the two sets of models over a range in ionization parameter (number of ionizing photons per nucleon at the illuminated face of the slab) log U = $``$1.0 to 1.0, in increments of 0.05 dex. Although the mean electron temperatures range from 1.8 x 104K to 4.5 x 105 K, the M-shell Fe ions peak between log U $`=`$ $``$0.5 and 0.5, or 3 x 104K $``$ T $``$ 9.0 x 104 K, justifying the energy we used in deriving the rate coefficients. Over this temperature range, the DR rates may vary by factors of $``$ a few, which is within the uncertainty quoted above. Note that, while T increased slightly when the estimated DR rates are included, the ionic columns for 1st and 2nd row elements remained essentially unchanged.

The predicted ionic column densities for Fe VIII through Fe XVI are shown in Figures 2 through 4. Since intrinsic X-ray absorption is typically characterized by strong oxygen bound-free edges and absorption lines, we also include the O VI, O VII, and O VIII columns for comparison. As shown in Figure 2, the ionization parameters at which the column densities of Fe VIII, Fe IX, and Fe X peak have all shifted to higher values of U. In the case of Fe X, U has shifted by a factor of $``$ 1.5. More importantly, the range in ionization parameter over which a significant fraction of the total Fe exists as Fe X (i.e., 10%, corresponding to a column density $``$ 1016.6 cm-2) has changed from $`0.8\mathrm{logU}0.3`$ to $`0.8\mathrm{logU}0.1`$. This suggests that, due to $`\mathrm{\Delta }`$n $`=`$ 0 DR, relatively low ionization states of Fe can contribute significantly to opacity of more highly ionized plasmas than would be predicted using the currently available atomic data. Although the peak shifts are not significant for Fe VIII and Fe IX, the curves show substantially more of these ions at higher values of U. Note that, since Fe IX has a closed shell (Ar-like), there is no low temperature $`\mathrm{\Delta }`$$`n=0`$ process for recombination to Fe VIII, which is produced primarily by radiative recombination. The increase in Fe VIII at higher U is due to the larger fraction of Fe IX, which is produced by DR from Fe X. The structure in the high ionization parameter tails of Fe IX and Fe X is the result of high temperature DR, although this effect is swamped for Fe X in the models in which $`\mathrm{\Delta }`$n $`=`$ 0 DR included. Fe XI through Fe X III are shown in Figure 3, and for each ion, the peaks shift to higher ionization by factors of $`>`$ 2, reflecting the large $`\mathrm{\Delta }`$n $`=`$ 0 rates. Fe XIV through Fe XVI are shown in Figure 4, and the inclusion of $`\mathrm{\Delta }`$n $`=`$ 0 DR in this case decreases the fractional abundances of these ions over much of the adopted range in $`U`$, due to the large recombination rates. Nevertheless, $`\mathrm{\Delta }`$n $`=`$ 0 models predict larger columns of these ions for Log U $``$ 0.7, as a result of the faster recombination of the L-shell ions.

In order to illustrate the effects of uncertainties in the estimated DR rates, we introduced a “noise factor” by using a random number generator with a Gaussian distribution, with a standard deviation of 0.3 dex, suggested by the largest error in the polynomial fits (see Figure 1). Furthermore, the DR rates computed by Gu (2003) for L-shell Ar vary by $``$ $`\pm `$ 0.3 dex over the range in electron temperatures predicted by our models. Each time Cloudy was run with this option, the recombination coefficient was multiplied by the random number. The scale factor was kept constant for a particular calculation, but different random numbers were used for different calculations. We generated a set of 20 models at each value of U, and determined the standard deviation of predicted column densities. In Figure 5 we show the scatter for Fe X at three values of U. Clearly, uncertainties in the rate coefficients have an measurable effect on the predicted ionic columns. Nevertheless, the trend to peak abundance at higher ionization parameter is still obvious, as demonstrated by the overplot of the Fe X columns from the models without the estimated DR.

## 3 Conclusions

The results of this simple test indicate that the model predictions of the Fe ionization balance depend critically on accurate $`\mathrm{\Delta }`$$`n=0`$ DR rate coefficients. Photoionization models of X-ray absorbers that match spectral features from abundant 2nd row elements such as C, N, O, and Ne will overpredict the average Fe ionization state if this process is not included. This can be easily demonstrated using Figures 1 – 3, by selecting an ionization parameter to give the proper ratio of the O VI, O VII, and O VIII column densities and reading off the relative Fe ionic columns for the models with and without the estimated DR. The apparent discrepancy in the ionic states detected in the Fe M-shell UTA in NGC 3783 (Netzer et al. 2003), compared to those predicted by the absorber models, is likely due to the absence of $`\mathrm{\Delta }`$$`n=0`$ rates. To illustrate this point, we regenerated the so-called low ionization model used by Netzer et al. to fit the soft X-ray absorption and inner shell Si and S lines detected in a 900 ks merged Chandra/High Energy Transmission Grating spectrum of NGC 3783 (see, also, Kaspi et al. 2002). Following Netzer et al., we assumed the SED described in Kaspi et al. (2001) and set log U $`=`$ $``$0.26 and NH $`=`$ 1021.9 cm-2 (note that our conversion from the X-ray ionization parameter used by Netzer et al. to the form of U used in CLOUDY resulted in a model prediction of slightly higher relative ionization of Si and S than they predicted, which may be due to slight differences in the model SED; in order to reproduce the same columns of Si and S we adjusted the value of U downward by 10%). The predicted ionic columns for Fe VIII through Fe XII, without $`\mathrm{\Delta }`$n$`=`$0 DR, are given in Table 2, and the combined Fe XI and Fe XII column is $``$ 3.5 greater than the combination of Fe VIII and Fe IX, while the peak ionization state is Fe XI. Since the strongest UTA features for Fe XI and Fe XII lie at 16.16Å and 15.98Å , respectively (Behar et al. 2001), the UTA would peak near 16.1Å , as described by Netzer et al.. Also shown are the predictions for the same model with $`\mathrm{\Delta }`$n$`=`$0 DR included. In this case, the peak ionization state is Fe X, and the total Fe VIII and Fe IX column are approximately equal to those of Fe XI and Fe XII combined. Since Fe VIII and FeIX produce their strongest features at 16.89Å and 16.51Å, respectively (Behar et al.), and the profile would be dominated by Fe X (16.34 Å), the predicted UTA will peak near 16.4Å , as observed. It should also be noted that including the new L-shell rates for 3rd row elements such as S, Si, and Mg will alter the predicted ionization balance for those elements as well. As noted by Behar & Netzer (2002), inner shell absorption lines from these ions can be used as effective probes of high-column absorbers. However care must be taken in using photoionization models to determine ionization states and total column densities of the absorbers using these lines as constraints, at least until a full set of accurate L-shell DR rates have become available.

Seyfert galaxies are also strong soft X-ray emission-line sources (e.g., Sako et al. 2000; Kinkhabwala et al. 2002; Turner et al. 2003). It will be important to understand the connection between this component and forbidden “coronal” emission lines such as \[Fe X\] $`\lambda `$6374, \[Fe XI\] $`\lambda `$7892, \[Fe XIV\] $`\lambda `$5303 and \[S XII\] $`\lambda `$7611 (e.g. Kraemer & Crenshaw 2000), especially since the optical/UV spectral images obtained with the Hubble Space Telescope/Space Telescope Imaging Spectrograph provide tighter constraints on the spatial extent and kinematic properties of the emission-line gas. Accurate DR rates are crucial for modeling this component and exploring the link between the X-ray and optical emission lines.

While the models generated for this Letter clearly illustrate the magnitude of the problem, we are left with the question on how best to proceed in the absence of a full set of $`\mathrm{\Delta }`$$`n=0`$ DR rate coefficients. Our Monte Carlo calculations (see Figure 5) provide an estimate of the error in the predicted column densities due to the uncertainties in the rate coefficients. In fact, our results suggest that comparisons between calculated and observed column densities be given error bars $``$ 0.3 dex, assuming our rates are included in the calculations, due to the uncertainties in the rates and the unmodeled temperature dependence (as suggested by the variations in the published L-shell rates over the range in temperature predicted by our models, e.g., 1.8 x 104K $``$ T $``$ 4.5 x 105 K). Clearly, using rates estimated from other ions is far better than assuming the process does not occur, which is what is done when it is neglected. Hence, we suggest that it is best to adopt these estimated rate coefficients with this stated error. Ultimately, new atomic data, in general, and DR rates, in particular, are needed to reliably compare the ionization of third and fourth row elements.

S.B.K. and J.R.G. acknowledge support from NASA grant NAG5-13109. S.B.K. thanks Hagai Netzer for useful discussions concerning the Fe UTA lines. We thank an anonymous referee for useful comments.