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# Amorphous silica at surfaces and interfaces: simulation studies

## 1 Introduction

The understanding of the structural and dynamic properties of silica at surfaces and interfaces is of special importance for technologically interesting systems such as semiconductor devices and nanoporous materials . Furthermore, since amorphous silica surfaces are very reactive, they are used in catalysis and chromatography. Although there are different experimental methods such as infrared and Raman spectroscopy, atomic force microscopy and NMR to study surface properties, at least in the case of silica it is still difficult to make conclusive statements about the microscopic surface structure of SiO2 from experiments that use the latter methods .

In order to shed more light on these issues, a molecular dynamics (MD) computer simulation is a very useful tool. In this method Newton’s equations of motion are solved and thus one obtains the trajectories of the particles in the system from which one can calculate all the relevant quantities to characterize the microscopic structure (and dynamics). However, the predictive power of a MD simulation depends strongly on the quality of the potential with which one models the interactions between the particles. One possibility to check the accuracy of the model potential is a comparison to experiment. But, especially in the case of the surface structure of amorphous silica, there is a lack of experimental data. An alternative method to check the potential is presented in the next section: We use a combination of classical MD with a model potential and an ab initio simulation technique, the so–called Car–Parrinello MD. The use of classical MD for the investigation of the non–bulk behavior of amorphous SiO2 is then presented for two other subjects, namely the structure of an interface between amorphous and crystalline SiO2 (Sec. 3) and the behavior of amorphous silica between two walls in equilibrium and under shear (Sec. 4). Finally we summarize the results in Sec. 5.

## 2 Free silica surfaces: Ab initio and classical molecular dynamics

As a model to describe the interactions between the atoms in silica we use a pair potential which has been proposed by van Beest et al. . It contains a Coulomb part and a short–ranged part,

$$\varphi (r)=\frac{q_\alpha q_\beta e^2}{r}+A_{\alpha \beta }\mathrm{exp}\left(B_{\alpha \beta }r\right)\frac{C_{\alpha \beta }}{r^6}\alpha ,\beta [\mathrm{Si},\mathrm{O}],$$
(1)
where $`r`$ is the distance between an atom of type $`\alpha `$ and an atom of type $`\beta `$. The effective charges are $`q_\mathrm{O}=1.2`$ and $`q_{\mathrm{Si}}=2.4`$, and the parameters $`A_{\alpha \beta }`$, $`B_{\alpha \beta }`$, and $`C_{\alpha \beta }`$ can be found in the original publication. They were fixed by using a mixture of ab initio calculations and classical lattice dynamics simulations. The long–ranged Coulomb forces (and the potential) were evaluated by means of the Ewald summation technique. As an integrator for the simulation we used a velocity Verlet algorithm  with a time step of $`1.6`$ fs. More details on the potential and the calculation of the forces can be found in Ref. .

Although the BKS potential has turned out to be very good in the description of bulk properties of amorphous silica (see Ref.  and references therein), it is much less obvious that this potential is also reliable to model silica surfaces. The reason is that it was optimized to reproduce bulk properties such as the experimental elastic constants of $`\alpha `$ quartz. A similar fitting of the potential parameters to surface properties of real silica is difficult because of the lack of experimental data in this case. Although it is straightforward to investigate the properties of free surfaces of SiO2 by means of a MD using the BKS potential, it is not clear how one could test whether the results have anything in common with real silica.

One possibility to circumvent this problem is to use Car–Parrinello molecular dynamics (CPMD)  in which, different from a classical MD, the electronic degrees of freedom are taken into account via a density functional theory. Therefore, in contrast to a classical MD an effective potential between the ions is calculated self–consistently on the fly, i.e. the instantaneous geometry of the ions is always taken into account and one does not have to model the potential energy between the ions by a given function such as Eq. (1). However, it is not yet possible to replace the classical MD method by the CPMD, since due to the huge computational burden only relatively short time scales, a few ps, as well as small systems, a few hundred particles, can be simulated. In contrast to that classical MD allows one to simulate thousands of particles over several ns .

Since the time scale which is accessible in a CPMD is very restricted the idea of our approach is to combine a classical MD and a CPMD (see also Ref. ). To this end, we first equilibrate the system with a classical MD in which we again model the interactions between the atoms by the BKS potential, Eq. (1). Then, we use these configurations as the starting point of a CPMD. The goal of this investigation is twofold: Firstly, we want to see whether the classical configurations are stable in CPMD. If this is the case we can subsequently compare the structural differences as obtained by the two methods. So we get an idea of how accurate the BKS potential is able to describe silica surfaces, and we have hints of how this potential energy model could be improved.

In order to investigate a free silica surface one could consider a film geometry, i.e. periodic boundary conditions (PBC) in two directions and an infinite free space above and below the remaining third direction. Unfortunately, this is not a very good solution since the Ewald summation technique for the long ranged Coulomb interactions becomes inefficient in this case . Therefore, we have adopted the following strategy which is illustrated in Fig. 1: i) We start with a system at $`T=3400`$ K with PBC in three dimensions (box dimensions: $`L_x=L_y=11.51`$ Å and $`L_z^{}=23`$ Å). ii) We cut the system perpendicular to the $`z`$–direction into two pieces. This cut is done in such a way that we get only free oxygen atoms at this interface. iii) These free oxygen atoms are now saturated by hydrogen atoms. The place of these hydrogen atoms is chosen such that each of the new oxygen–hydrogen bonds is in the same direction as the oxygen–silicon bonds which were cut and have a length of approximately $`1`$ Å. The interaction between the hydrogen and the oxygen atoms as well as the silicon atoms are described only by a Coulombic term. The value of the effective charge of the hydrogen atoms is set to 0.6 which ensures that the system is still (charge) neutral. iv) Atoms for which the distance from the interface that is less than $`4.5`$ Å are made immobile whereas atoms that have a larger distance can propagate subject to the force field. v) We add in $`z`$–direction an empty space $`\mathrm{\Delta }z=6.0`$ Å and thus generate a free surface at around $`14.5`$ Å. With this sandwich geometry we now can use periodic boundary conditions in all three directions. We have made sure that the value of $`\mathrm{\Delta }z`$ is sufficiently large that the results do not depend on it anymore . Eventually, we have a system of 91 oxygen, 43 silicon, and 10 hydrogen atoms in a simulation box with $`L_x=L_y=11.51`$ Å and $`L_z25`$ Å.

We have fully equilibrated 100 independent configurations for about 1 ns. Using a subset of these configurations as starting points we subsequently started CPMD simulations . We used conventional pseudopotentials for silicon and oxygen and the BLYP exchange functions . The electronic wave–functions were expanded in a plane wave basis set with an energy cutoff of 60 Ry and the equations of motion were integrated with a time step of 0.085 fs for 0.2 ps. More details on the CPMD simulations can be found in Ref. .

In the analysis of the CPMD run only those configurations were taken into account that were produced later than 5 fs after the start of the CPMD run in order to allow the system to equilibrate at least locally . From the 100 BKS configurations we have picked up those for which one of the three following cases holds: i) The surface exhibits no defects, i.e. all Si and O atoms are four and two–fold coordinated, respectively. ii) The surface has an undercoordinated oxygen atom and an undercoordinated silicon atom. iii) The surface has an overcoordinated oxygen atom and an undercoordinated silicon atom. We used two BKS configurations for each of the cases i)–iii) and started the CPMD runs. The computational effort for the latter was very large: To simulate 1 ps one needs 11000 CPU hours of single processor time (or about one month on 16 processors of a Cray T3E).

A quantity which is appropriate to characterize the network structure is the distribution of the ring size. A ring is defined as a closed loop of $`n`$ consecutive Si–O segments. The largest differences between the results of the classical and that of the CPMD simulation is found for the short rings, i.e. $`n<5`$. Fig. 2 shows the probability to find a ring of size $`n`$ for the case of the BKS simulation and the CPMD. We see that with the BKS model the frequency with which a ring of size two occurs is overestimated by about a factor of two as compared to the CPMD result. In agreement with this observation we find that the overshoot in the $`z`$–dependence of the mass density profile near the surface is less pronounced for the CPMD than for the classical MD with the BKS potential (see inset of Fig. 2), since two–membered rings are relatively dense.

Another interesting result is the dependence of the distribution of angles O–Si–O on the ring size $`n`$ (Fig. 3). For large $`n`$, $`n>4`$, i.e. for rings which are normally found in the bulk, the results of the two different methods are in good agreement . For smaller $`n`$, however, the mean O–Si–O angle from CPMD is shifted to larger values in comparison to that of the classical MD. This shift becomes more pronounced with decreasing $`n`$. Furthermore also the shape of the distributions starts to become different if $`n`$ is small.

This effect can be understood better if one analyzes the partial radial distribution functions $`g(r)`$ which are shown in Fig. 4. We see that for the Si–O correlation the curves from the CPMD are shifted to larger distances by about $`0.04`$ Å and that this shift is independent of $`n`$. Also the $`g(r)`$ for the O–O correlation are shifted to larger $`r`$, but now we observe different shifts for different $`n`$. In particular we note that the O–O distance is nearly independent of $`n`$ for the CPMD whereas it increases with $`n`$ in the case of the BKS result. These effects result in the difference of the distribution of the O–Si–O angles if $`n`$ is small.

In conclusion we find that for the structure on larger length scales the BKS simulation and the CPMD yield similar results whereas the details of the structural elements on short scales (for instance, the short rings) are different in both methods. This shows that it is probably necessary to use ab initio methods like CPMD if one wants to reproduce quantitatively the properties of silica surfaces on short length scales.

## 3 Interfaces between liquid and crystalline silica

This section is devoted to a classical MD of an interface between liquid and crystalline silica where we have also used the BKS potential to model the interactions between the Si and O atoms. A straightforward method to produce the latter interface would be to wait for the formation of a crystalline nucleus in a supercooled melt. But presently this is an impossible task since the viscosity of a silica melt at the melting temperature, $`T_\mathrm{m}2000`$ K, is around 107 Poise and thus the time scale that can be covered by a MD simulation is by far too short to observe the growth of a nucleus in a supercooled silica melt.

Our strategy to prepare a liquid–crystalline interface is as follows: In a first step a pure melt and a pure crystal ($`\beta `$ cristobalite), both containing 1944 particles, are relaxed at $`T=3100`$ K for 1.6 ns and 160 ps, respectively. Thereby, the box lengths are $`L_x=L_y=21.375`$ Å in $`x`$ and $`y`$ direction and $`L_z=61.465`$ Å for the melt and $`L_z=64.125`$ Å for the crystal in $`z`$ direction. The corresponding densities are $`2.32`$ g/cm3 in the case of the melt and $`2.22`$ g/cm3 in the case of the crystal. In a second step 648 particles are removed from the equilibrated liquid configuration such that a free space is created in the middle of the simulation box. Then one cuts out a part of the crystal consisting of 648 particles that fits exactly in the latter free space (see Ref.  for the details) and one combines the liquid and crystalline pieces. This configuration is relaxed for about 30 ps and as a result one obtains a system with liquid and crystalline SiO2 phases that are joined to each other via two interfaces. A snapshot of such a configuration is shown in Fig. 5.

After the preparation procedure a microcanonical run is started where one expects that the crystal in the middle of the system melts because the temperature $`T=3100`$ K is significantly above the melting temperature of our system . A good order parameter to quantify the melting of the crystal is the intensity of the first Bragg peak in the static structure factor . The latter is shown in Fig. 6 for two different samples. Whereas in the first sample (upper plot of Fig. 6) the crystal does not melt at all even after about 2.6 ns, in the same time span the second sample the crystal is completely melted. More details on that can be found in Ref. .

## 4 A silica melt between walls

We turn now our attention to a silica melt between walls to study the wall–fluid interface structure and to see how the melt behaves under shear. As a model to describe the interactions between the atoms in silica we use again the BKS potential. The walls were not constructed as to model a particular material but rather a generic surface that can be simulated conveniently. Each wall consisted of 563 point particles forming a rigid face–centered cubic lattice with a nearest–neighbor distance of $`2.33`$ Å. These point particles interact with the atoms in the fluid according to a 12–10 potential, $`v(r)=4ϵ\left[(\sigma /r)^{12}(\sigma /r)^{10}\right]`$ with $`\sigma =2.1`$ Å, $`ϵ=1.25`$ eV, $`r`$ being the distance between a wall particle and a Si or O atom. The main details of the MD simulations are as follows: The simulation box had linear dimensions $`L_x=L_y=23.066`$ Å in the directions parallel to the walls (in which also periodic boundary conditions were applied), and $`L_z=31.5`$ Å in the direction perpendicular to the walls. Thus, $`N=1152`$ atoms (384 Si atoms and 768 O atoms) were contained in the system to maintain a density around $`2.3`$ g/cm3 which is close to the experimental one at ambient pressure. All runs were done in the NVT ensemble whereby the temperature was kept constant by coupling the fluid to a Nosé–Hoover thermostat . We investigated the temperatures $`T=5200`$ K, $`T=4300`$ K, and $`T=3760`$ K at which we first fully equilibrated the system for 29, 65, and 122 ps, respectively. At $`T=5200`$ K and $`T=3760`$ K we continued with additional runs over 164 and 490 ps, respectively, from which we analyzed the equilibrium structure. Then we switched on a “gravitational” field of strength $`a_e=9.6`$ Å/ps2 that was coupled to the mass of the particles. With the acceleration field, runs were made over 736 ps, 1.23 ns, and 3.27 ns at $`T=5200`$ K, 4300 K and 3760 K, respectively. In addition at $`T=5200`$ K we did a run over 1.72 ns with field strength $`a_e=3.8`$ Å/ps2. The total amount of computer time spent for these simulations was 16 years of single processor time on a Cray T3E. More details on the simulation can be found in Ref. .

Fig. 7a shows the density profiles across half of the film for all atoms and for the oxygen and silicon atoms only. In contrast to typical density profiles in simple monoatomic liquids, the oscillations of the total profile, which indicate a layering near the walls, do not have a regular character. This behavior can be explained by the partial density profiles for oxygen and silicon. Obviously, the tetrahedra adjacent to the walls prefer to be aligned such that a two–dimensional plane forms which contains three out of the four oxygen atoms of a tetrahedron, as well as the silicon atom at their center (slightly further away from the wall), while the fourth oxygen atom of the tetrahedron has to be further away from the wall for geometrical reasons: this causes the second peak of the oxygen distribution. Thus, the walls have a tendency to “orient” the network of coupled SiO4 tetrahedra in the fluid locally. It is evident that the oscillations in the local density of both silicon and oxygen are rather regular, like a damped cosine function, but the wavelength and phase of both cosine functions are different: their superposition causes then the rather irregular layering structure of the SiO2 total density. We expect that similar effects also occur in many other associating molecular fluids confined between walls if the wall–fluid interaction is weak enough that it does not affect the chemical ordering in the fluid as it is the case in our system.

For $`z>8`$ Å the total density profile shows only small oscillations around a constant value of 2.3 g$`/`$cm3 which is an indication for bulk behavior. Thus, keeping in mind that the density profile is symmetric, the bulk in our system seems to extend in $`z`$ direction from about $`8`$ Å to $`23.5`$ Å, i.e. it has a width of about 15.5 Å.

The behavior of the total density profiles at the temperatures $`T=5200`$ K and $`T=3760`$ K in equilibrium and with an external force with an acceleration of $`9.6`$ Å$`/`$ps2 can be seen in Fig. 7b. In equilibrium the effect of decreasing temperature on the oscillations near the wall is an increase of the peak heights that is accompanied with a smaller value of $`\rho (z)`$ at the minima between the peaks. Thus, the layering becomes more pronounced if one decreases the temperature. If one switches on the gravitational–like field the effect is similar to an increase of the temperature. In the bulk region the density profiles are not very sensitive to a variation of temperature and/or the presence of the external force. Within the accuracy of our data the same value of about $`2.3`$ g$`/`$cm3 is reached for all four cases under consideration.

Fig. 8a shows the ring distribution function $`P(n)`$ for $`T=3760`$ K in the bulk and in two different wall layers denoted by WL1 and WL2. WL1 and WL2 are defined as the regions which are respectively within a distance of $`6.25`$ Å and $`3.0`$ Å away from the wall corresponding to the second minimum of the density profile for silicon and the first minimum of the total density profile, respectively (see Fig. 7a). In each region, i.e. bulk, WL1, and WL2, we took only those rings into account that fit completely into it. Thus, in WL2 those rings are counted that are formed at each case by the first and the second O and Si layers (with respect to the distance from the wall), whereas with WL2 only those rings are taken into account that are formed by the first O and the first Si layer. This is justified because the first two oxygen and the first two silicon layers are well–defined in that the minima in the corresponding density profiles are close to zero density in the case of WL2 and around the small value $`\rho =0.5`$ g$`/`$cm3 in the case of WL1. Furthermore, we can infer from Fig. 7a that in contrast to the second layers the first oxygen layer overlaps strongly with the first silicon layer and the overall thickness of both layers is only about $`2`$ Å. Thus, the first oxygen and the first silicon layer form a quasi–two–dimensional plane and $`P(n)`$ for WL2 gives a distribution of rings that have an orientation parallel to the walls whereas in $`P(n)`$ for WL1 also the rings perpendicular to the walls are included.

In bulk simulations of SiO2 one finds a maximum around $`n=6`$ . This is plausible since in silica the high–temperature crystalline phase at zero pressure, $`\beta `$–cristobalite, exhibits only six–membered rings. In WL1 the probability for $`n6`$ is smaller than in the bulk in favor of a relatively high probability of $`n=3`$ and $`n=4`$. In WL2 it is the other way round: $`n=4`$ and even more $`n=5`$ are less frequent than in the bulk in favor of $`n=8,9,10`$. The ring structure near the walls that corresponds to these findings is as follows: Perpendicular to the walls small rings with $`n=3,4`$ are seen such that, e.g., $`n=3`$ is formed by two silicon atoms from the first silicon layer with a third one from the second silicon layer. In contrast to that, parallel to the walls (considering the first oxygen and the first silicon layer) an open structure with relatively large rings is observed which compensates somewhat the dense packing of SiO4 tetrahedra perpendicular to the walls.

Fig. 8b shows the behavior of $`P(n)`$ in the bulk at the two temperatures $`T=3760`$ K and $`T=5200`$ K in equilibrium and under shear. We can immediately infer from the figure that the considered shear fields have only a small effect on the structure. At $`T=5200`$ K one has a relatively large amount of two– and three–membered rings and their frequency is more than a factor of two smaller at $`T=3760`$ K. In Ref.  it was shown that their frequency of occurrence decreases further with decreasing temperature such that the amount of two–membered rings falls far below 1% for systems that have typical structural relaxation times of the order of $`1`$ ns.

In contrast to the bulk in WL1 significant changes in the ring distribution take place if the system is sheared (see Fig. 8c), and the external force field affects the ring structure such that small and large rings are formed, while at the same time especially the amount of six–membered rings decreases. Only for the smaller field strength $`a_\mathrm{e}=3.8`$ Å$`/`$ps2 there are no significant changes in the ring distribution. As we have shown elsewhere  the latter is accompanied with a very small slip motion at the walls whereas a large slip velocity is correlated with strong rearrangements in the ring structure. One can also infer the remarkable fact from Fig. 8c that the probability to find rings with $`n=3,4`$ does not change very much when an external acceleration field is switched on. This is reasonable because these small–membered rings, as we have seen before, are located perpendicular to the walls and thus they are very stable to shear forces that are imposed parallel to the walls.

The strongest rearrangements in the ring structure due to a shear field are found when we consider the region WL2. The corresponding curves are shown in Fig. 8d. Again, there are only minor changes in $`P(n)`$ at $`T=5200`$ K and $`a_\mathrm{e}=3.8`$ Å$`/`$ps2 as compared to the corresponding equilibrium case which is, as mentioned before, related to the presence of only a very small slip velocity. For the higher acceleration field, $`a_\mathrm{e}=9.6`$ Å$`/`$ps2, the ring structure becomes more heterogeneous and the effect of the external field is if one would locally increase the temperature. The rearrangements in the ring structure can be summarized as follows: Rings mainly of size $`n=6,7,8`$ are broken under the influence of the shear force and instead small rings with $`n<4`$ and very large rings with $`n9`$ are formed.

## 5 Summary

We have shown that large scale MD simulations are able to give a lot of insight into the microscopic surface and interface structure of silica. In all three examples that we have presented in this report it is necessary to simulate relatively large systems on a relatively large time scale and thus the use of parallel supercomputers is indispensable. In our study of the free silica surface the Car–Parrinello MD was used for which length and time scales that can be covered are even very restricted on a parallel computer (CPMD simulations are typically on a ps time scale for systems of about 100 particles). Thus, the development and application of more powerful parallel computers is required to gain further insight from atomistic simulations.

Acknowledgments: We thank the HLRZ Stuttgart for a generous grant of computer time on the CRAY T3E. C. M. and T. S. are grateful to SCHOTT Glas for partial financial support.


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# Evidence that the 𝑎₀(980) and 𝑓₀(980) are not elementary particles

## 1 Introduction

In the mid-sixties S. Weinberg suggested an elegant way to decide whether a given particle is composite or elementary . The idea was applied to the case of the deuteron, and it was shown that the physical deuteron is not an elementary particle. In order to prove it the field renormalization factor $`Z`$, $`0Z1`$, was used, which is the probability of finding the physical deuteron $`|d`$ in a bare elementary-particle state $`|d_0`$, $`Z=|d_0|d|^2`$.

If the deuteron is purely elementary, then $`Z=1`$. On the contrary, for a purely composite particle made of a proton and a neutron, $`Z=0`$. The way to determine the value of $`Z`$ from hadronic observables is to express the scattering length, $`a`$, and the effective range, $`r_e`$, in terms of $`Z`$ as

$$a=\frac{2(1Z)}{2Z}R+O(1/\beta ),r_e=\frac{Z}{1Z}R+O(1/\beta ),$$
(1)
where $`R=1/\sqrt{m_Nϵ}`$, $`ϵ`$ is the deuteron binding energy and $`1/\beta `$ is the range of forces. The relations (1) are valid in case of a loosely bound state with small binding energy, so that $`R1/\beta `$, and they are model-independent in this limit.

If the deuteron is composite, then $`Z=0`$ , $`a=R`$, $`r_eO(m_\pi ^1)`$, with $`r_e>0`$. The limit $`Z0`$ is in agreement with the experimental values for $`a`$ and $`r_e`$: $`a`$=+5.41 fm, $`r_e`$=+1.75 fm. It means that the deuteron is indeed mostly a composite system made of a proton and a neutron . If the deuteron had considerable admixture of elementary-particle component, then $`r_e`$, in accordance with Eqs. (1) would be large and negative!

Three requirements are needed for the analysis to be applicable : i) the particle must couple to a two-body channel with threshold close to the nominal mass; ii) this two-body channel must have zero orbital momentum; iii) the particle must be stable, otherwise the analysis cannot be performed in terms of a real $`Z`$, and the probabilistic interpretation is lost. At present one can find particles for which (i) and (ii) are satisfied but, usually, (iii) is not satisfied, and one tends to agree with S. Weinberg that “nature is doing her best to keep us from learning whether the elementary particles deserve that title”.

In the present paper we adapt Weinberg’s idea for the case of unstable particles. In particular, we consider the spectral density $`w(E)`$ which is the probability for finding a bare elementary state in the continuum introduced in . We show that the integral of this quantity over the resonance region serves as a natural generalization of Weinberg’s variable $`Z`$. We also consider the near-threshold singularities of the scattering amplitude. The concept of “pole counting” as a tool for resonance classification was formulated by D. Morgan in . We demonstrate that the ”pole counting” scheme is directly related to Weinberg’s analysis in terms of $`Z`$ (or its continuum counterpart $`w(E)`$). Thus the notion of pole counting can be put on a much more quantitative basis.

The most obvious case to apply our approach to are the $`a_0(980)`$/$`f_0(980)`$ resonances, the most controversial objects of meson spectroscopy. Quark models  predict $`1^3P_0`$ $`q\overline{q}`$ states made of light quarks to exist at about 1 GeV (see also recent developments in ), and the $`f_0(980)`$ and $`a_0(980)`$ are natural candidates for such states. However, as these states are rather close to the $`K\overline{K}`$ threshold, a significant $`qq\overline{q}\overline{q}`$ affinity is expected from a phenomenological point of view , either in the form of compact $`qq\overline{q}\overline{q}`$ states  or in the form of loosely bound $`K\overline{K}`$ states.

A central question of the ongoing debate regarding the nature of those scalar resonances is, whether there are sufficiently strong $`t`$–channel forces so that $`K\overline{K}`$ molecules are formed, as advocated in Refs. , or whether the meson–meson interaction is dominated by s–channel states. In the former case the $`f_0(980)`$ and $`a_0(980)`$ would be composite particles whereas in the latter case they would be elementary states linked to quark-gluon dynamics. (For a compact presentation of the discussion we refer to Ref. .) To complicate matters further, there is no consensus on the manifestation of the $`s`$-channel state. There are claims that this $`s`$–channel state (of $`q\overline{q}`$  or of four quark nature ) manifests itself as genuine confined quark state, while in Refs.  it is found that a strong coupling to the $`K\overline{K}`$ channel causes unitarity effects which lead to large hadronic component in the wave function of the $`a_0/f_0`$ mesons. More recent works stress the relevance of chiral symmetry for the interactions of the lightest pseudo–scalars as well as for the formation of corresponding bound states . Up to date the observed features of the $`a_0`$ and $`f_0`$ states could be explained by both the existence of bare confined states strongly coupled to mesonic channels and/or by potential-type interactions. Thus the question arises whether it is possible to distinguish, at a quantitative level, between different assignements for $`a_0`$/$`f_0`$. In the present paper we show, that this could be indeed the case.

The decays $`f_0\pi \pi `$ and $`a_0\pi \eta `$ are known to be the main source of the width for these mesons. The results of data analyses are often presented in terms of the Flattè parameters . We argue that the Flattè parametrization conveniently offers the possibility to connect the singularities of the scattering amplitude with the manifestations of bare states and to calculate the spectral density and admixture of bare states in the near-threshold region. However, we also show the limitations of the Flattè parametrization and point to situations where its use is doomed to fail.

The paper is structured in the following way: In the next section we outline our formalism. In section 3 we discuss the connection of the field renormalization factor $`Z`$ and the spectral density $`w(E)`$ with the pole counting scheme proposed by D. Morgan and also with the effective range parameters. In section 4 we apply our formalism to the case of the $`a_0(980)`$ and $`f_0(980)`$ resonances. The paper ends with a short summary.

## 2 Dynamics of coupled channels

First we briefly review the dynamics in a coupled channel system, and show that the small binding limit of it yields, in the elastic case, the relations (1). It is assumed that the hadronic state is represented symbollically as

$$|\mathrm{\Psi }=\left(\genfrac{}{}{0pt}{}{\underset{\alpha }{}c_\alpha |\psi _\alpha }{_i\chi _i|M_1(i)M_2(i)}\right),$$
(2)
where the index $`\alpha `$ labels bare confined states $`|\psi _\alpha `$ with the probability amplitude $`c_\alpha `$, and $`\chi _i`$ is the wave function in the $`i`$-th two-meson channel $`|M_1(i)M_2(i)`$. In coupled-channel models like in Refs.  these bare states are taken to be of $`q\overline{q}`$ nature, but, for example, totally confined $`qq\overline{q}\overline{q}`$ states  may be considered as well. One should only ensure the orthogonality condition $`\psi _\alpha |M_1(i)M_2(i)=0`$ to be fulfilled. The wave function $`|\mathrm{\Psi }`$ obeys the equation

$$\widehat{}|\mathrm{\Psi }=E|\mathrm{\Psi },\widehat{}=\left(\begin{array}{cc}\widehat{H}_c& \widehat{V}\\ \widehat{V}& \widehat{H}_{MM}\end{array}\right),$$
(3)
where $`\widehat{H}_c`$ defines the discrete spectrum of bare states, $`\widehat{H}_c|\psi _\alpha =E_\alpha |\psi _\alpha `$, $`\widehat{H}_{MM}`$ includes the free-meson part as well as direct meson-meson interaction (e.g., due to $`t`$\- or $`u`$-channel exchange forces), and the term $`\widehat{V}`$ is responsible for dressing the bare states.

Let us start from the simple two-channel case of the coupled-channel equation (3). Namely, we consider only one bare state $`|\psi _0`$ and only one hadronic channel ($`|K\overline{K}`$). In addition, we assume proper field redefinitions to be performed, such that the residual $`\overline{K}K`$ interaction can be treated perturbatively . The interaction part is specified by the transition form factor $`f_K(𝐩)`$,

$$\psi _0|\widehat{V}|K\overline{K}=f_K(𝐩),$$
(4)
where $`𝐩`$ is the relative momentum in the mesonic system. For the mesonic channel in the relative $`S`$-wave the form factor depends on the modulus of $`p`$. We require the function $`f_K`$ to decrease with $`p`$, with some range $`\beta `$ whose scale is set by the range of forces or—speaking in quark language–by the internal size scales of the quark wave functions. Both scenarios lead to the estimate for $`\beta `$ to be of the order of a few hundred MeV. One immediately arrives at a system of coupled equations for $`c_0(E)`$ and $`\chi _E(𝐩)`$:

$$\{\begin{array}{c}c_0(E)E_0+f_K(p)\chi _E(𝐩)d^3p=c_0(E)E,\\ \\ \frac{p^2}{m}\chi _E(𝐩)+c_0(E)f_K(p)=E\chi _E(𝐩).\end{array}$$
(5)
Here $`m`$ is the meson mass and $`2m+E_0`$ is the mass of the bare state. Throughout the paper we take $`m=(m_{K^+}+m_{K^0})/2=495.7`$ MeV. In what follows we will be interested in the near-threshold phenomena in the $`S`$-wave $`K\overline{K}`$ system, so that nonrelativistic kinematics employed in Eq. (5) is justified. The system of Eqs. (5) can be easily solved yielding for the $`K\overline{K}`$ scattering amplitude the form

$$F_{K\overline{K}}(k,k;E)=\frac{2\pi ^2mf_K^2(k)}{EE_0+g_K(E)},k=\sqrt{mE},\frac{d\sigma }{d\mathrm{\Omega }}=|F_{K\overline{K}}|^2,$$
(6)
where

$$g_K(E)=\frac{f_K^2(p)}{\frac{p^2}{m}Ei0}d^3p.$$
(7)
Let the system possess a bound state with the energy $`ϵ`$, $`ϵ>0`$. The binding energy $`ϵ`$ fulfills the equation

$$ϵE_0+g_K(ϵ)=0.$$
(8)
The wave function $`|\mathrm{\Psi }_B`$ of this bound state takes the form

$$|\mathrm{\Psi }_B=\left(\genfrac{}{}{0pt}{}{\mathrm{cos}\theta |\psi _0}{\mathrm{sin}\theta \chi _B(𝐩)|K\overline{K}}\right),\mathrm{\Psi }_B|\mathrm{\Psi }_B=1,\mathrm{cos}\theta =<\psi _0|\mathrm{\Psi }_B>,$$
(9)
where $`\chi _B(𝐩)`$ is normalized to unity, and $`\mathrm{cos}\theta `$ defines the admixture of the bare elementary state in the physical state $`|\mathrm{\Psi }_B`$. Clearly, $`\mathrm{cos}^2\theta `$ equals the field renormalization $`Z`$ already discussed in the beginning. The angle $`\theta `$ is given by

$$\mathrm{tan}^2\theta =\frac{f_K^2(p)d^3p}{(\frac{p^2}{m}+ϵ)^2}.$$
(10)
Let us now demonstrate that in the small binding limit $`\sqrt{mϵ}\beta `$ it is possible to express the effective range parameters in terms of the binding energy $`ϵ`$ and angle $`\theta `$ in a model-independent way. In the region $`\sqrt{m|E|}\beta `$ the integral $`g_K(E)`$ can be written as

$$g_K(E)=\overline{E}_K+2\pi ^2imf_{K0}^2\sqrt{mE}+O(m^2E/\beta ^2),$$
(11)
where $`\overline{E}_K=4\pi m{\displaystyle _0^{\mathrm{}}}f_K^2(p)𝑑p`$ and $`f_{K0}=f_K(0)`$. The integral $`\overline{E}_K`$ depends on the explicit form of the transition form factor and its actual value is thus renormalization scheme dependent. However, only the difference $`E_0\overline{E}_K`$ enters the expressions for observables and the scheme dependence of $`\overline{E}_K`$ is absorbed in $`E_0`$. In the small binding limit the expression Eq. (10) takes the form $`\mathrm{tan}^2\theta =\pi ^2m^2f_{K0}^2/\sqrt{mϵ}.`$ Now one easily reads from Eq. (6) the result given in Eq. (1), and these expressions indeed do not depend on the explicit form of the form factor $`f`$.

The factor $`Z`$ is the cornerstone of the analysis . Obviously, the same information is also contained in its continuum counterpart $`w(E)`$, the spectral density of the bare state , given by the expression

$$w(E)=2\pi mk|c_0(E)|^2,$$
(12)
where $`c_0(E)`$ is found from the system of Eqs. (5),

$$c_0(E)=\frac{f_K(k)}{EE_0+g_K(E)},$$
(13)
and which is definied for energies $`E>0`$. $`w(E)`$ defines the probability to find the bare state in the continuum wave function $`|\mathrm{\Psi }_E`$ and, as we will see, can be easily generalized to a situation where inelastic channels are present. The normalization condition for the distribution $`w(E)`$ follows from the completeness relation for the total wave function (2) projected onto bare state channel. It reads

$$_0^{\mathrm{}}w(E)𝑑E=1Zor1,$$
(14)
depending on whether there is a bound state or not. Rewriting Eq. (12) as

$$w(E)=\frac{1}{2\pi i}\left(\frac{1}{EE_0+g_K^{}(E)}\frac{1}{EE_0+g_K(E)}\right)$$
(15)
the integral (14) can be easily calculated (for details see Ref. ). One immediately sees that, for the case of a bound state, all the information on the factor $`Z`$ is encoded, due to Eq. (14), in $`w(E)`$ too. On the other hand, $`w(E)`$ can be applied for the case of resonance states as well.

The generalization of the formulae above to the multichannel case is straightforward. To this end one should introduce, in addition to (4), a transition form factor $`f_P(𝐪)`$ which couples the bare state to light pseudo–scalars ($`\pi \pi `$ or $`\pi \eta `$) with relative momentum $`𝐪`$. The $`K\overline{K}`$ scattering amplitude is then given again by Eq. (6) with the obvious replacement

$$g_K(E)g_K(E)+g_P(E),g_P(E)=\frac{f_P^2(p)}{E_{tot}E_P(p)+i0}d^3p,$$
(16)
where $`E_P(p)`$ denotes the (relativistic) energy of the two light pseudo–scalars in the intermediate state in the center of mass system and $`E_{tot}=E_P(q)=E+2m`$. The same replacement should be done in Eq. (15) for the spectral density. Thus, the spectral density is now defined below as well as above the $`K\overline{K}`$ threshold, and, if the exotic possibility of the existence of $`\pi \pi `$ or $`\pi \eta `$ bound states is ignored, is normalized to unity with a lower limit of integration in Eq. (14) that corresponds to the threshold of the light pseudo–scalar channel. It is assumed here that there is no direct interaction in all mesonic channels.

Since we are interested only in the phenomena near the $`K\overline{K}`$ threshold one can introduce some simplifications. Specifically, one can make use of the smooth dependence of the integral $`g_P(q)`$ on the momentum $`q`$ and replace $`g_P(q)`$ by $`\overline{E}_P+\frac{i}{2}\mathrm{\Gamma }_P`$. The quantities $`\overline{E}_P`$ and $`\frac{1}{2}\mathrm{\Gamma }_P`$ are the real and imaginary parts of $`g_P(\overline{q})`$, where $`\overline{q}`$ is the momentum in the light pseudo–scalar channel averaged over the $`K\overline{K}`$ near-threshold region. This simplification allows also to avoid problems arising from the necessity of a relativistic treatment of the light pseudo–scalar channel. We come back to these corrections later in the manuscript.

In the near-threshold region the expression for the $`K\overline{K}`$ scattering amplitude with inelasticity can be written as

$$F_{K\overline{K}}=\frac{1}{2k}\frac{\mathrm{\Gamma }_K}{EE_f+i\frac{\mathrm{\Gamma }_K}{2}+i\frac{\mathrm{\Gamma }_P}{2}+O(m^2E/\beta ^2)},$$
(17)
where

$$E_f=E_0\overline{E}_K\overline{E}_P,\mathrm{\Gamma }_K=\overline{g}_{K\overline{K}}\sqrt{mE},\overline{g}_{K\overline{K}}=4\pi ^2mf_{K0}^2.$$

If the terms $`O(m^2E/\beta ^2)`$ in Eq. (17) are omitted, one immediately recognizes in this form the Flattè parametrization  of the near-threshold $`K\overline{K}`$ amplitude.111Our dimensionless coupling constant $`\overline{g}_{K\overline{K}}`$ is related to the dimensional coupling constant $`g_{K\overline{K}}`$ commonly used in the literature as $`\overline{g}_{K\overline{K}}=\frac{g_{K\overline{K}}^2}{8\pi M_R^2}`$, where $`M_R`$ is the mass of the resonance. It is convenient to define the mass of the resonance $`M_R`$ as the mass at which the real part of the denominator of Eq. (17) is zero:

$$M_R=2m+E_R,E_RE_f\frac{1}{2}\overline{g}_{K\overline{K}}\sqrt{mE_R}\mathrm{\Theta }(E_R)=0.$$
(18)
In the same way we obtain the near-threshold expression for the spectral density:

$$w(E)=\frac{1}{2\pi }\frac{\mathrm{\Gamma }_P+\overline{g}_{K\overline{K}}\sqrt{mE}\mathrm{\Theta }(E)}{(EE_f\frac{1}{2}\overline{g}_{K\overline{K}}\sqrt{mE}\mathrm{\Theta }(E))^2+\frac{1}{4}(\mathrm{\Gamma }_P+\overline{g}_{K\overline{K}}\sqrt{mE}\mathrm{\Theta }(E))^2}.$$
(19)
Eq. (19) expresses the spectral density $`w(E)`$ in terms of hadronic observables (Flattè parameters), just in the same way as Weinberg’s factor $`Z`$ is expressed in terms of hadronic observables (effective range parameters) via Eqs. (1). Thus, Eq. (19) generalizes Weinberg’s result to the case of unstable particles.

Note that formula (17) can be easily rewritten as effective range expansion, and the scattering length $`a`$ and the effective range $`r_e`$ are then given in terms of the Flattè parameters by

$$a=\frac{\overline{g}_{K\overline{K}}}{2(E_fi\frac{\mathrm{\Gamma }_P}{2})},r_e=\frac{4}{m\overline{g}_{K\overline{K}}}.$$
(20)
Therefore, in the Flatté approximation with inelasticity the scattering length becomes complex, and $`r_e`$ remains real and is negative. In this context it is worth mentioning that $`r_e`$ is also negative in Weinberg’s case, once the corrections of order $`O(1/\beta )`$ are omitted in Eq. (1).

## 3 Spectral density and pole counting

The singularities of the $`K\overline{K}`$ scattering amplitude (Eq. (17)) are given by the zeros of the denominator. The pole positions can be expressed in terms of the effective range parameters (20):

$$k_{1,2}=\frac{i}{r_e}\pm \sqrt{\frac{1}{r_e^2}+\frac{2}{ar_e}}$$
(21)
In the purely elastic case and in the presence of a bound state, one has $`E_f<0`$ and therefore $`a>0`$, cf. Eq. (20). The poles are then located at the imaginary axis of the $`k`$-plane, one in the upper and the other one in the lower half plane. In terms of Weinberg’s variable $`Z`$ the pole positions are given by

$$k_1=i\sqrt{mϵ},k_2=i\sqrt{mϵ}\frac{2Z}{Z}.$$
(22)
The first pole in (22) is located in the near-threshold region. (Recall that we consider the small binding energy limit.) For a deuteron-like situation, i.e. for $`Z1`$, the second pole is far from the threshold and even moves to infinity in the limit $`Z0`$. On the other hand, if $`Z`$ is close to one, i.e. if there is considerable admixture of an elementary state in the wave function of the bound state, both poles are near threshold. In the limiting case $`Z1`$ (pure bare state) the poles are located equidistant from the point $`k=0`$. Obviously there is a one-to-one correspondence between $`Z`$ and the “pole counting” arguments of : a bound state with large admixture of a bare state (large $`Z`$) manifests itself as two near-threshold pole singularities, while a deuteron-like state corresponds to a small $`Z`$ and gives rise to only one nearby pole.

Let us now consider the case $`E_f>0`$ and go over to the spectral density $`w(E)`$. Since the singularities of $`c_0(E)`$ (13) coincide with the ones of the amplitude, the behaviour of $`w(E)`$ is also governed by the poles (21). Specifically, one expects the spectral density to be enhanced in the vicinity of poles. Thus, if both poles (21) are located in the near-threshold region, the spectral density in this region would be large – and indicates thereby that the bare state admixture in the near-threshold resonance is large. If, on the contrary, there is only one near-threshold pole, a considerable part of the spectral density is smeared over a much wider energy interval, which is a signal that the bare state admixture in the near-threshold resonance is small.

As pointed out in the Introduction, in case of a weakly-bound state there is also a unique relation between $`Z`$ and the effective range parameters. Specifically, $`r_e`$ is large and negative if there is a large admixture of the bare state in the physical bound state wave function. It is interesting to see what happens in the case of a near-threshold resonance state, i.e. when $`E_f>0`$. First we see from Eq. (20) that then the scattering length $`a`$ is negative. For small values of $`|r_e|`$ which fulfil the relation $`|a|>2|r_e|`$ both poles are located on the negative imaginary axis, cf. Eq. (21). When $`r_e`$ is larger so that $`|a|<2|r_e|`$ and also negative then the pole positions acquire a real part. For very large and negative $`r_e`$, $`|a|2|r_e|`$, the real part of both poles positions is much larger than the imaginary one – which corresponds to the case of a well-pronounced narrow resonance at the energy $`E_f`$. Thus, a large and negative $`r_e`$ corresponds to a spectral density that is strongly enhanced around the resonance region and, consequently, to the case of a large admixture of the bare state. On the other hand, for small (positive or negative) $`r_e`$ there is only one near-threshold pole, the spectral density is not strongly enhanced in the near-threshold region and, accordingly, the resonance contains a large mesonic component.

The inclusion of an inelastic channel (in our case $`\pi \pi `$ or $`\pi \eta `$) does not change the picture qualitatively. Specifically, if the poles of the $`K\overline{K}`$ amplitude are again close to each other and to the threshold then the effective range should be negative and large. This will be directly reflected in the Flattè parameter $`\overline{g}_{K\overline{K}}`$, which then should be small (see Eq. (20)).

## 4 Application to the $`a_0`$ and $`f_0`$ mesons

Let us now apply our formalism to the $`a_0`$ and $`f_0`$ mesons. We start from some recently published Flattè and Flattè-type representations of the corresponding $`\pi \eta `$ and $`\pi \pi `$ spectra. For convenience we have summarized the employed Flattè parameters of the $`a_0`$ and $`f_0`$ mesons (together with the references from where the values are taken) in the first four columns of Tables 1 and 2.

After the discussion in the previous section it should be clear that it is rather instructive to study the behaviour of $`w(E)`$ over the region of interest, i.e. over the energy region containing the $`K\overline{K}`$ threshold. Thus, it is useful to introduce an integrated quantity by

$$W_{a_0(f_0)}=_{50MeV}^{50MeV}w_{a_0(f_0)}(E)𝑑E.$$
(23)
Obviously, $`W_{a_0(f_0)}`$ is the probability for finding the bare state in the specified energy interval – which we have chosen to be roughly twice as large as the peak width of the $`a_0`$ and $`f_0`$ mesons. Recall that $`w(E)`$ is normalized in such a way that the integral over the whole energy range amounts to unity. For a well-pronounced “pure” resonance of Breit-Wigner type, i.e. with a negligibly small coupling $`\overline{g}_{K\overline{K}}`$ in Eq. (19), one gets for the integral $`W`$ a value of $`\frac{2}{\pi }\mathrm{arctan}20.70`$ for the considered energy interval. Therefore, the deviation from this value provides a direct measure for the admixture of mesonic components in the $`a_0/f_0`$ mesons.

The results for the $`a_0`$ meson – the positions of the poles $`k_{1,2}`$ in the complex plane $`k`$, $`W_{a_0}`$, and the $`K\overline{K}`$ scattering lengths and effective ranges calculated via Eq. (20) – are given in the last six columns of Table 1, while those for the $`f_0`$ meson can be found in Table 2.

First, let us point out that the couplings $`\overline{g}_{K\overline{K}}`$ for the $`a_0`$ and $`f_0`$ mesons differ drastically. In case of the $`a_0`$ it is, in average, significantly smaller than for the $`f_0`$. Accordingly, the effective range $`r_e`$ is fairly large for the $`a_0`$ case and much smaller for the $`f_0`$ case, as can be seen from the Tables.

The pole positions in the complex $`k`$ plane, cf. Tables 1 and 2, are shown graphically in Fig. 1. For the $`a_0`$ meson the poles look roughly equidistant, and both poles are still close to the real axis. Thus, it is expected that both singularities influence the behaviour of the near-threshold amplitude. For the $`f_0`$ meson there is only one pole close to the physical region.

Let us now examine the spectral densities shown in Fig. 2. The $`a_0`$ meson appears as an above-threshold phenomenon (with the exception of the fit of Ref. ), with a spectral density peaked at the $`K\overline{K}`$ threshold. The density $`w_{a_0}(E)`$ for various Flattè representations look rather similar, with exception of the curve for the result of Ref. . Here the coupling $`\overline{g}_{K\overline{K}}`$ is very small. This fit leads to almost equidistant positions of the poles, and the near-threshold fraction of $`w(E)`$ is sizable, as reflected in the large value of $`W_{a_0}`$. Still, even for this fit $`W_{a_0}`$ does not exceed 50%, while the average for all considered Flattè parametrizations is about 30%. Clearly, this means that the $`a_0`$ (980) should not be considered as a pure quark state, but definitely has a sizeable admixture of mesonic components.

The $`f_0`$ meson appears predominantly as a sub-threshold resonance (again with one exception ), with the spectral density being peaked a few MeV below the $`K\overline{K}`$ threshold. Above the $`K\overline{K}`$ threshold $`w(E)`$ is very small. The pole positions are not equidistant at all as can be seen in Fig. 1b. Correspondingly, the $`f_0`$ meson resembles a pure $`1^3P_0`$ $`q\overline{q}`$ state even less than the $`a_0`$ meson.

As a side note we want to emphasize that the Flattè parametrizations leading to a small $`|r_e|`$ should be treated with caution. This can be seen from the relation (20) between the Flattè parameters and the effective range parameters. With $`r_e0`$ all the Flattè parameters tend to infinity. Obviously, should the physical $`K\overline{K}`$ effective range $`r_e`$ indeed be small then the determination of $`E_r`$, $`\mathrm{\Gamma }_P`$ and $`\overline{g}_{K\overline{K}}`$ from a Flattè fit becomes unstable. Moreover, it is possible that an equal or even better quality fit may be achieved with positive effective range. As mentioned above, a Flattè analysis automatically implies that $`r_e<0`$ whereas a small but positive value of $`r_e`$ is typical for the deuteron-like situation, i.e. for a dynamically generated bound state. In any case, it would be desirable to use more general parametrizations of resonance data that also allow for a positive effective range and hence can also be applied to potential-type resonances. One option would be to employ directly an effective range expansion to fit the data. Another possibility is to include the relativistic corrections to the loop integral $`g_K(E)`$ (see ) as well as the corrections $`O(m^2E/\beta ^2)`$ that appear in our formalism (but were omitted so far).

## 5 Summary

In the present paper we have investigated the interesting problem of whether it is possible to distinguish composite from elementary particles. In particular we have generalized the model-independent approach of S. Weinberg that is based on the probabilistic interpretation of the field renormalization $`Z`$ to the case of unstable particles (resonances). This could be achieved by introducing a suitably defined spectral density $`w(E)`$ which allows to analyse not only situations where the physical states lie below the threshold but also in the continuum. Both $`Z`$ as well as $`w(E)`$ provide a measure for the admixture of the bare state in the physical state. Within this formalism it is possible to address the long-standing question whether the $`a_0(980)`$ and $`f_0(980)`$ mesons are genuine quark states or whether they contain a dominant admixture of mesonic components.

Furthermore, we have shown that there is a one-to-one correspondence between the value of $`Z`$ (or the behaviour of $`w(E)`$) and the pole counting scheme suggested by Morgan . Specifically, in case of values of $`Z`$ close to one (or a strongly enhanced spectral density near threshold) there are always two nearly equidistant poles located close to the threshold. This situation corresponds to a large admixture of a bare ($`q\overline{q}`$ like) state in the physical bound state or resonance and it manifests itself also by a weak coupling to the bare state to the $`K\overline{K}`$ channel and by a large and negative effective range $`r_e`$. In the opposite case where $`Z`$ is almost zero or where $`w(E)`$ is smeared out over the whole energy range there is only one stable pole near the threshold. This situation corresponds to the case of a dynamically generated bound state or resonance and is characterized by a strong coupling to the $`K\overline{K}`$ channel and by an effective range that is small or even positive.

The spectral density $`w(E)`$ of bare states can be constructed from hadronic “observables” like the Flattè parameters in a similar way the field renormalization factor $`Z`$ can be extracted from the effective range parameters. In order to exemplify the potential of the proposed method we evaluted $`w(E)`$, for energies near the $`K\overline{K}`$ threshold, for several recently published Flattè parametrizations of measured $`\pi \pi `$ and $`\pi \eta `$ spectra. Thereby we found that the (near-threshold) probability for finding the $`a_0`$ meson in a bare states is only about 25 to 50%, indicating that the $`a_0`$ should have a significant mesonic component. As for the $`f_0`$ meson, the employed Flattè parametrizations yielded even smaller values for this probability, namely of the order of 20% or less, providing evidence that its mesonic component should be indeed rather large. Therefore, we conclude that a simple $`1^3P_0`$ $`q\overline{q}`$ or four quark assignement for the $`a_0`$(980) should be considered with caution and it is certainly questionable for the $`f_0`$(980).

Fruitful discussions with S. Krewald, F. Sassen and J. Speth are greatly appreciated. Yu.S. K. and A.E. K thank the FZJ-IKP theory group for their hospitality and the grant 02-02-04001/436 RUS/13/652 for financial support. Yu.S.K. is grateful for partial support from the grant NSh-1774.2003.2, and A.E.K. thanks the grant RFBR 02-02-16465 for partial support.


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# Untitled Document

NOVEL EXCITONIC STATES AND PHOTOLUMINESCENCE

IN QUANTUM HALL SYSTEMS

J. J. Quinn and A. Wojs

Department of Physics, University of Tennessee

Knoxville, Tennessee 37996, USA

1. INTRODUCTION

Photoluminescence (PL) in quantum Hall systems has been studied for more than a decade \[1–3\]. The possibility of extracting from the experimental data information about correlations within the underlying two-dimensional electron gas (2DEG) in a high magnetic field has stimulated their effort. For the ideal theoretical model, in which electrons and holes lie on the same defect free 2D layer at extremely high magnetic field, the PL spectrum is predicted to consist of a single line, resulting from radiative decay of a neutral exciton ($`X`$), and to give no information about electron-electron correlations . This results from a “hidden symmetry” associated with the equality of magnitudes of the particle-particle interactions, $`V_{ee}=V_{hh}=V_{eh}`$.

In realistic systems, the admixture of higher Landau levels (LL’s) by the Coulomb interaction, the alteration of the interactions by form factors associated with finite quantum well width, and the finite separation of the electron and hole layers by a built-in or an applied electric field lead to a much richer spectrum. Both neutral ($`X`$) and charged ($`X^{}`$) excitons contribute to PL in fractional quantum Hall systems at filling factors $`\nu \frac{1}{3}`$ . In the ideal model only the triplet $`X_{\mathrm{td}}^{}`$ (with electronic spin $`S=1`$) is bound and it is non-radiative (subscript “d” denotes dark). In real experimental systems, both the singlet, $`X_\mathrm{s}^{}`$, and triplet, $`X_\mathrm{t}^{}`$, have one or more bound states. The PL intensity of the $`X_{\mathrm{td}}^{}`$ ground state is non-zero, but it is weak compared to the $`X_\mathrm{s}^{}`$ and $`X`$. In fact, it was observed only recently , when special care (e.g., very low temperature) was taken to detect its weak PL signal. In order to understand the PL process in real systems, we study small systems by numerical diagonalization (in spherical geometry). For the simplest systems, the Hilbert space is not restricted to the lowest LL as in the ideal theoretical model, but linear combinations containing up to five LL’s are employed. The Coulomb interaction is modified so as to mimic that of a symmetric quantum well of width $`w=11.5`$ nm. For systems containing more than three electrons and one hole, we fall back to the single LL approximation, but we allow the electrons and holes to reside on distinct 2D layers separated by a distance $`d`$. This breaks the “hidden symmetry” in the simplest way, but it is a reasonable approximation only for the highest magnetic fields.

The numerical studies  at $`\nu \frac{1}{3}`$ were done for electron systems which are maximally spin polarized (except for the spin reversed electron of the $`X_\mathrm{s}^{}`$). It is known that for $`\nu =1`$ the ground state is spin polarized, and the lowest energy excitations are spin waves (SW’s). However, when $`\nu `$ is slightly smaller than unity, a “spin hole,” $`h`$, in the $`\nu =1`$ level is present, and it can spontaneously create and bind a SW . Depending on the Zeeman energy, $`E_\mathrm{Z}`$, the ground state will contain either free spin holes or “antiskyrmions,” $`S^+`$ (bound states of one or more SW’s and the $`h`$). For $`\nu `$ slightly larger than unity, the reversed spin electrons, $`e_\mathrm{R}`$ (above the $`\nu =1`$ filled level) can form skyrmions, $`S^{}`$, states containing one or more SW’s bound to $`e_\mathrm{R}`$. We review some results on spin excitations within the ideal model , with the thought of simply replacing on of the spin holes of the $`\nu =1`$ states by a valence band hole, $`v`$. In this ideal model the spin hole, $`h`$, and the valence band hole, $`v`$, are distinguishable (they can be distinguished by a pseudospin), but their interactions with other charged particles are equal in magnitude. This implies that an $`X^+=(vhe_\mathrm{R})^+`$ made up of a $`v`$ bound to a SW must exist. We consider PL resulting from this antiskyrmion-like excitonic complex. For $`\nu `$ slightly smaller than unity, some antiskyrmions, $`S^+`$, are present before introduction of the $`v`$. These will avoid the $`X^+`$ due to Coulomb repulsion, so the PL at $`1\nu 1`$ should be due to isolated $`X^+`$ complexes (and $`X`$’s ). For $`\nu `$ slightly larger than unity, some $`S^{}`$ complexes will be present before introduction of the $`v`$. It is possible that the $`v`$ captures $`e_\mathrm{R}`$’s from these $`S^{}`$ complexes, that is $`v^++S^{}X+\mathrm{SW}`$ or $`v^++2S^{}X^{}+2\mathrm{SW}`$ or that the $`v`$ creates and binds a SW to form a $`(vhe_\mathrm{R})^+=X^+`$. The $`X^+`$ has an attractive interaction with the skyrmions that could result in $`X^++S^{}X^{}+h^++\mathrm{SW}`$, or it could decay radiatively before reaching the $`(X^{},h^+)`$ state, particularly when the initial $`S^{}`$ density is very small. From analogy with the dark triplet $`X_{\mathrm{td}}^{}`$ at $`\nu \frac{1}{3}`$, we can guess that isolated $`X^{}`$ will be “dark,” and that the $`v`$-$`e`$ recombination will be primarily with majority spin electrons as suggested by Cooper and Chklovskii . Definitive predictions will require numerical work based on more realistic models than used in much of their work. This makes the present work qualitative and suggestive, and not intended for detailed comparison with experiment.

2. ENERGY SPECTRUM AND PL FOR $`\nu \frac{1}{3}`$

It has become rather standard to diagonalize numerically the Coulomb interaction for a finite system of $`N`$ electrons confined to a spherical surface which contains at its center a magnetic monopole of strength $`2Q`$ flux quanta . In the ideal theoretical model only states of the lowest LL are included. For realistic experimental systems (having a finite quantum well width $`w`$ in a finite magnetic field $`B`$) both higher LL’s and the modification for the Coulomb matrix elements associated with the envelope functions of the quantum well must be included.

Figure 1. Energy spectrum (energy $`E`$ vs. angular momentum $`L`$) of the $`2e+v`$ system in the lowest LL, calculated on a Haldane sphere for monopole strength $`2Q=20`$. $`E_X`$ is the exciton energy, and $`\lambda `$ is the magnetic length.

In Fig. 1 we present the energy spectrum for a simple $`2e+v`$ system at $`2Q=20`$ evaluated in the ideal theoretical model and excluding $`E_\mathrm{Z}`$ . The solid dots are triplet states ($`S=1`$), and the open circles are singlets ($`S=0`$). The state labeled $`e+X`$ at angular momentum $`L=10`$ is a “multiplicative state” consisting of an unbound electron and an $`X`$. Notice that only one bound state ($`X_{\mathrm{td}}^{}`$) occurs. It is at $`L=9`$ and is called the “dark triplet” because it is forbidden to decay radiatively.

Figure 2. Same as Fig. 1, but for a realistic GaAs well of width $`w=11.5`$ nm at the finite values of magnetic field $`B`$ as shown. The Zeeman energy has been included, and five LL’s for both electrons and hole have been used in the diagonalization.

In Fig. 2 similar results are presented for a realistic system consisting of a symmetric GaAs quantum well of width $`w=11.5`$ nm at the finite values of the magnetic field $`B=13`$, 30, and 68 T. The appropriate electron Zeeman splitting has been included. To achieve even qualitative agreement with experimental data, it has also been necessary to include a number of higher LL’s, particularly at the lower magnetic fields. Five LL’s were needed to obtain convergence in our calculations.

In Fig. 2c, at the high magnetic field of 68 T, the $`X_{\mathrm{td}}^{}`$ at $`L=9`$ is still the lowest energy state, but singlet and another triplet bound states occur at $`L=8`$, 9, and 10. The singlet at $`L=8`$ (no label) and $`L=10`$ ($`X_\mathrm{s}^{}`$), and the triplet at $`L=10`$ ($`X_{\mathrm{tb}}^{}`$) have roughly half the binding energy of the $`X_{\mathrm{td}}^{}`$ ground state. As the magnetic field is lowered, the $`X_\mathrm{s}^{}`$ at $`L=10`$ moves down in energy relative to the triplet states, becoming the ground state for $`B`$ smaller than 30 T (as shown in Figs. 2b and a). This is in agreement with the results obtained by Whittaker and Shields . The spectra are quite sensitive to the experimental parameters. The well width $`w`$ enters the Coulomb interaction  through $`V(r)=e^2/\sqrt{r^2+d^2}`$, where $`d`$ is proportional to $`w`$. The cyclotron frequencies $`\omega _{ce}(B)`$ and $`\omega _{cv}(B)`$ for the electrons and valence hole, and the Zeeman energy, $`E_\mathrm{Z}(B)`$, are taken from experiment, after Refs. .

Because exact diagonalization gives the eigenfunctions as well as the eigenvalues, it is straightforward to evaluate matrix elements of the PL operator $`\widehat{L}=\mathrm{d}^2r\widehat{\mathrm{\Psi }}_e(r)\widehat{\mathrm{\Psi }}_v(r)`$ between an initial $`Ne+v`$ state $`\mathrm{\Phi }_i`$ and final $`(N1)e`$ states $`\mathrm{\Phi }_f`$. $`\widehat{\mathrm{\Psi }}_e`$ and $`\widehat{\mathrm{\Psi }}_v`$ are the annihilation operators for an electron and valence hole respectively. The transition oscillator strength  is proportional to $`|\mathrm{\Phi }_f|\widehat{L}|\mathrm{\Phi }_i|^2`$. For an isolated $`X^{}`$ (where $`N=2`$), angular momentum conservation forbids the lowest triplet ($`X_{\mathrm{td}}^{}`$) from decaying radiatively. The singlet $`X_\mathrm{s}^{}`$ and the excited triplet $`X_{\mathrm{tb}}^{}`$ (“b” stands for “bright”) both have finite (and comparable) oscillator strengths. These radiative states appear in the light color area at $`L=10`$ in Fig. 2.

When additional electrons are present ($`N>2`$) radiative decay of the $`X_{\mathrm{td}}^{}`$ is not strictly forbidden, since in the recombination process an unbound electron can scatter, changing the momentum of the final state. However, it was found that for $`\nu \frac{1}{3}`$ such decays are weak because Laughlin correlations of the $`X^{}`$ with unbound electrons inhibit close collisions. The amplitude for radiative decay of the $`X_{\mathrm{td}}^{}`$ is estimated  to be smaller by one or more orders of magnitude than those of the $`X_\mathrm{s}^{}`$ and $`X_{\mathrm{tb}}^{}`$. It was suggested in  that the $`X_{\mathrm{td}}^{}`$ would be difficult to see in PL, and that the non-crossing peaks observed by Hayne et al.  were the $`X_\mathrm{s}^{}`$ and $`X_{\mathrm{tb}}^{}`$. The presence of impurities relaxes the $`\mathrm{\Delta }L=0`$ selection rule, and the $`X_{\mathrm{td}}^{}`$ peak is clearly observed at very low temperature where the excited $`X_{\mathrm{tb}}^{}`$ and $`X_\mathrm{s}^{}`$ states are sparsely populated . The agreement of experiment  and the numerical predictions  reinforce the hope of using PL to understand correlations in quantum Hall systems.

3. FRACTIONALLY CHARGED EXCITONS

For systems containing more than two or three electrons and a valence hole, it is difficult to include the admixture of higher LL’s caused by Coulomb interactions. However, the “hidden symmetry” can be broken by separating the $`e`$ and $`v`$ planes by a finite length $`d`$. Because only the lowest LL is included, such a simple model will be useful only at the highest magnetic fields. When $`d`$ is measured in units of magnetic length $`\lambda =\sqrt{\mathrm{}c/eB}`$, we can identify three regimes: strong ($`e`$$`v`$) coupling when $`d1`$; weak coupling when $`d1`$, and intermediate coupling when $`d1`$.

In the strong coupling region, neutral ($`X`$) and charged triplet excitons ($`X^{}`$) are formed due to the strong $`e`$-$`v`$ interactions. Neutral excitons in their $`L=0`$ ground state are almost decoupled from the remaining $`N1`$ electron system. At $`d=0`$, the hidden symmetry holds, and the excitons are completely decoupled, these states are called multiplicative states. The $`X^{}`$ is a charged Fermion that interacts with the remaining $`N2`$ electrons. The generalized composite Fermion (CF) picture  describes the low lying excitations and the Laughlin correlations very well.

For $`d1`$, the $`e`$-$`v`$ interaction is a weak perturbation on the energies of the $`N`$ electron system. The low energy spectrum contains bands obtained by adding the angular momentum of the hole ($`l_v=Q`$) to that of the low lying quasiparticle states of the electrons, obtained from the CF picture or from numerical diagonalization .

For intermediate coupling, the $`e`$-$`v`$ interaction is not strong enough to bind a full electron, but bound states of one or more Laughlin quasielectrons (QE) do occur. These are referred to as fractionally charged excitons (FCX) or anyon excitons.

Figure 3. Energy spectra (energy $`E`$ vs. angular momentum $`L`$) of the $`9e+v`$ system in the lowest LL, calculated on a Haldane sphere for different monopole strengths $`2Q=21`$, 22, and 23, and $`e`$-$`v`$ layer separations $`d=0`$, 1.5, and 4. Lines and open symbols mark the low-energy states containing different bound excitonic complexes.

In Fig. 3 we display the energy spectra for a $`9e+v`$ system at $`2Q=21`$, 22, and 23, for $`d=0`$, 1.5, and 4. This data is taken from Ref. . It is worth noting that for $`d=0`$, the $`X`$ and the $`X^{}`$ appear at each value of $`2Q`$, while for $`d=4`$ only bound states of the valence hole and Laughlin quasielectrons (QE) occur. In frame (a) the low lying state at $`L=0`$ is a multiplicative state consisting of one decoupled neutral $`X`$ and a Laughlin condensed state of the remaining eight electrons \[$`2Q=3(N1)=21`$ for this Laughlin $`\nu =\frac{1}{3}`$ state\]. A band of states extending from $`L=1`$ to $`L=6`$ consists of an $`X^{}`$ with $`l_X^{}=\frac{5}{2}`$ and a single Laughlin quasihole (QH) with $`l_{\mathrm{QH}}=\frac{7}{2}`$. The solid line drawn through these states represents the pseudopotential $`V_{X^{},\mathrm{QH}}(L)`$ of the interacting $`X^{}`$–QH pair. Initially, this band of states was incorrectly interpreted as a neutral exciton interacting with a magneto-roton . The generalized CF picture  gives a simple and natural interpretation of all of the low lying states for all values of the parameter $`d`$. In frame (b”) the nine electron system contains two QE’s. Since $`l_{\mathrm{QH}}=Q(N1)=3`$ and $`l_{\mathrm{QE}}=l_{\mathrm{QH}}+1`$, therefore the lowest CF shell is filled by $`2l_{\mathrm{QH}}+1=7`$ of the CF’s leaving two as QE’s in the first excited CF shell. The allowed values of the total angular momentum of their pair are $`L_{2\mathrm{Q}\mathrm{E}}=1357`$. In the mean field CF picture, these pair states would form a degenerate band. Exact diagonalization (which includes QE-QE interactions beyond mean field) gives the ordering of the energies $`E(L_{2\mathrm{Q}\mathrm{E}})`$ as $`E(7)<E(3)<E(5)<E(1)`$. The interaction of the valence hole (with angular momentum $`l_h=Q=11`$) with the QE pair leads to four bands, each increasing with $`\stackrel{}{L}=\stackrel{}{L}_{2\mathrm{Q}\mathrm{E}}+\stackrel{}{l}_h`$. Detailed discussion of all these spectra is given in Ref. . In this review we restrict the discussion to a few illustrative examples.

4. SPIN EXCITATIONS NEAR $`\nu =1`$

In order to understand the excitonic complexes that can be formed near filling factor $`\nu =1`$, it is first necessary to study the elementary excitations that can occur in the absence of valence band holes. For $`\nu =1`$, the lowest energy excitations are spin flip excitations which create an $`e_\mathrm{R}`$ in the same $`n=0`$ LL leaving behind an $`h`$ in the otherwise filled $`\nu =1`$ state. Even when $`E_\mathrm{Z}=0`$, the Coulomb exchange energy will spontaneously break the spin ($`,`$) symmetry giving a polarized ground state.

Figure 4. Energy spectra (energy $`E`$ vs. angular momentum $`L`$) of the spin unpolarized $`12e`$ system in the lowest LL, calculated on a Haldane sphere for monopole strength $`2Q=11`$ (a) and 12 (b).

In Fig. 4a we show the low lying spin excitations of the $`\nu =1`$ state (with $`E_\mathrm{Z}`$ taken to be zero) for a system of $`N=12`$ electrons . The solid square at $`L=0`$ is the spin polarized $`\nu =1`$ ground state with spin $`S=6`$. The symbol $`K=\frac{1}{2}NS`$ is the number of spin flips away from the fully spin polarized state. The band of open squares connected by a dashed line gives the SW dispersion $`\epsilon _{\mathrm{SW}}(L)`$. The angular momentum $`L`$ is related to wave number $`k`$ by $`L=kR`$, where $`R`$ is the radius of the sphere. confined. The SW consists of a single $`e_\mathrm{R}h`$ pair; its dispersion can be evaluated analytically . The solid circles, open circles, etc. represent states containing 2, 3, … spin flips (i.e., 2, 3, … $`e_\mathrm{R}h`$ pairs). Dot-dashed lines connect low lying states with equal numbers of spin flips. It is interesting to note the almost straight line connecting the lowest energy states at $`0L6`$. This can be interpreted as band of $`K`$ SW’s each with $`l_{\mathrm{SW}}=1`$ with $`L=K`$. The near linearity suggests that these $`K`$ SW’s are very nearly non-interacting in the state with $`L=K`$.

In Fig. 4b we present the low energy spectrum for $`\nu =1^{}`$ (i.e., a single spin hole in the $`\nu =1`$ state). In both Fig. 4a and b only the lowest energy states at each $`L`$ and $`S`$ are shown. Of particular interest in Fig. 4b is the band of states with $`L=S=QK`$ and negative energy. These are antiskyrmion states, $`S_K^+=Ke_\mathrm{R}+(K+1)h`$, bound states of one $`h`$ and $`K`$ SW’s . They are analogous to interband charged excitons , but they can be equilibrium states not subject to radiative decay at the appropriate value of $`E_\mathrm{Z}`$. Skyrmion states are $`S_K^{}=Kh+(K+1)e_\mathrm{R}`$. Electron-hole symmetry requires their existence for $`\nu >1`$.

It has been demonstrated  that in the fractional quantum Hall regime analogous excitations occur with QER and QH replacing $`e_\mathrm{R}`$ and $`h`$ of the integral quantum Hall case. SW’s, skyrmions, and antiskyrmions made from Laughlin quasiparticles occur for $`\nu \frac{1}{3}`$. The most stable skyrmion or antiskyrmion size depends weakly on the quantum well width for the $`\nu 1`$ state, but for $`\nu 3`$, 5, … the well width $`w`$ must be of the order of a few times the magnetic length in order to obtain stable bound states of SW’s and $`h`$’s or $`e_\mathrm{R}`$’s . As reported in Ref. , the admixture of higher LL’s caused by the Coulomb interaction weakly affects the skyrmion energy spectrum, particularly when the finite well width $`w`$ is also taken into account.

The skyrmion and antiskyrmion states $`S_K^\pm `$ are quite analogous to the excitonic $`X_K^\pm `$ states of valence band holes interacting with conduction band electrons. In the ideal theoretical model, a valence hole has exactly the same interactions as a spin hole in the $`\nu =1`$ state of the conduction band. In fact these two types of holes can probably be distinguished by an pseudospin as is done for electrons on different layers of a bilayer system . The spectrum and possible condensed states of a multicomponent Fermion liquid containing electrons, $`X_1^{}`$, $`X_2^{}`$, etc., has been considered in Ref. . Exactly the same ideas are applicable to a liquid of electrons and skyrmions or antiskyrmions of different sizes. The only difference is that $`S^{}=h(e_\mathrm{R})_2`$ is stable while the $`X^{}=ve_2`$ has a finite lifetime for radiative $`e`$-$`v`$ recombination.

When there are $`N_h`$ spin holes in the $`\nu =1`$ level (or $`N_e`$ reversed spin electrons in addition to the filled $`\nu =1`$ level) and when $`N_h`$ (or $`N_e`$) is much smaller than $`N2Q+1`$, the degeneracy of the filled lowest LL, then the most stable configuration will consist of $`N_h`$ antiskyrmions (or $`N_e`$ skyrmions) of the most stable size. These antiskyrmions (or skyrmions) repel one another. They are positively (or negatively) charged Fermions with standard LL structure, so it is not surprising that they would form either a Wigner lattice or a Laughlin condensed state with $`\nu `$ for the antiskyrmion (or skyrmion) equal to an odd denominator fraction as discussed in Refs. .

5. PHOTOLUMINESCENCE NEAR $`\nu =1`$

In the ideal theoretical model, a valence hole acts exactly like a spin hole in the $`\nu =1`$ level of the conduction band. Therefore we would expect an excitonic complex consisting of $`K`$ SW’s bound to the valence hole to be the lowest energy state, in the same way that the antiskyrmion consisting of $`K`$ SW’s bound to a spin hole in the $`\nu =1`$ level gives the lowest energy state when $`E_\mathrm{Z}`$ is sufficiently small. For a small number of valence holes, the $`X_K^+=v(e_\mathrm{R}h)_K`$ excitonic complexes formed by each valence hole will repel one another. If a small number of antiskyrmions are already present (for $`\nu <1`$), the $`S^+`$-$`X^+`$ repulsion will lead to Laughlin correlations or Wigner crystallization of the multicomponent Fermion liquid. Just as for the $`X^{}`$’s in the dilute regime, the PL at low temperature will be dominated by the $`X_K^+S_K^{}^++\gamma `$ process, with $`K^{}=K`$ or $`K1`$ depending on spin of the annihilated $`v`$ (i.e., on the circular polarization of the emitted photon $`\gamma `$). This corresponds to the most stable $`X_K^+`$ undergoing radiative $`e`$-$`v`$ or $`e_\mathrm{R}`$-$`v`$ recombination and leaving behind an antiskyrmion consisting of $`K`$ or $`K1`$ SW’s bound to a spin hole of the $`\nu =1`$ state. Because the valence hole and the spin hole in the $`\nu =1`$ conduction level are distinguishable (or have different pseudospin) even in the ideal theoretical model this PL is not forbidden. It will be very interesting to see how realistic sample effects (finite well width, LL admixture, finite separation between the electron and valence hole layers) alter the conclusions of the ideal theoretical model.

For $`\nu 1`$, negatively charged skyrmions are present before the introduction of the valence holes. The skyrmions are attracted by the $`X_K^+`$ charged exciton, but how this interaction affects the PL can only be guessed. It is possible that the interaction of the valence hole with the skyrmions will lead to the formation of an $`X`$ or an $`X_{\mathrm{td}}^{}`$ and SW’s. The $`X_{\mathrm{td}}^{}`$ will be very weakly radiative (just as in the case of $`\nu \frac{1}{3}`$). However, the recombination can occur with a majority spin electron. This case was considered in Ref.  for the case of a single $`X_{\mathrm{td}}^{}`$. The largest oscillator strength occurred for the process $`X_{\mathrm{td}}^{}S_1^{}+\gamma `$; in other words the spin hole left in the $`\nu =1`$ level by the $`ve`$ recombination formed a bound state with the two reversed spin electrons of the $`X_{\mathrm{td}}^{}`$. Lower energy photon resulted when the two reversed spin electrons and the spin hole did not form the $`S_1^{}`$ bound state.

Figure 5. Binding energies $`\mathrm{\Delta }`$ of charged skyrmion exciton $`X_1^+=v(e_\mathrm{R}h)`$ at angular momentum $`L=Q1`$ and $`Q`$, and of charged skyrmion biexciton $`X_2^+=v(e_\mathrm{R}h)_2`$ at $`L=Q2`$ calculated on a sphere for monopole strength $`2Q=30`$ and plotted as a function of the $`e`$-$`v`$ layer separation $`d`$. The parameters are for a GaAs well of width $`w=10`$ nm at a magnetic field $`B=20`$ T. Different curves include 1–3 LL’s for the $`v`$.

We are currently investigating more realistic models in systems containing a small number of $`S^\pm `$’s and $`X^\pm `$’s. As a preliminary example of our results we show in Fig. 5 the binding energy, $`\mathrm{\Delta }`$, of the $`X_1^+=v(e_\mathrm{R}h)`$ and $`X_2^+=v(e_\mathrm{R}h)_2`$ complexes for different values of the total angular momentum $`L`$ as a function of the $`e`$-$`v`$ layer separation $`d`$. $`\mathrm{\Delta }`$ is defined as the binding energy of the SW to a charged complex, $`\mathrm{\Delta }[v(e_\mathrm{R}h)]=E[v]+E[e_\mathrm{R}h]E[v(e_\mathrm{R}h)]`$ and $`\mathrm{\Delta }[v(e_\mathrm{R}h)_2]=E[v(e_\mathrm{R}h)]+E[e_\mathrm{R}h]E[v(e_\mathrm{R}h)_2]`$. The calculation was done for a GaAs quantum well of width $`w=10`$ nm, at a magnetic field of 20 T, but $`E_\mathrm{Z}`$ has been omitted. The different symbols (open circles, open diamonds, and solid circles) are for calculations in which one, two, or three LL’s for the valence hole have been included (inter-LL excitations of conduction electrons are less important due to their smaller effective mass). It is clear that the binding energies decrease with increasing $`e`$-$`v`$ layer separation as expected.

ACKNOWLEDGMENTS

The authors wish to acknowledge partial support from the Materials Research Program of Basic Energy Sciences, US Department of Energy and thank I. Szlufarska for helpful discussions. JJQ thanks the US Army Research Office–Research Triangle Park for travel support through a grant to Southern Illinois University–Carbondale.

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$``$On leave from: Institute of Physics, Wroclaw University of Technology (Poland).

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