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# Confronting atomic data with Fe L-shell spectra of stellar coronae

## 1. Introduction

Accurate understanding of atomic physics is crucial for the interpretation of spectroscopic, astrophysical observations. Uncertainties in atomic data can impede the ability to draw meaningful conclusions from observed spectra. Since a large amount of atomic data can be needed to interpret a single astrophysical spectrum, it is very difficult to predict how these uncertainties will affect the analysis; hence, the vast importance of reliable atomic data. With the advent of the high-resolution spectrometers on board Chandra and XMM-Newton, the importance of the atomic physics relevant to the soft x-ray spectral regime has become even more pronounced.

The soft x-ray regime between 1 and 40 Å which is covered complementally by the spectrometers on board Chandra and XMM-Newton contains a rich forest of spectral lines emitted by many chemical elements at ionization stages corresponding to electron temperatures of $`kT_e`$ = 0.1 - 3 keV. At these high temperatures, most of the low-Z, cosmically abundant elements (C, N, O, Ne, Mg, Si, and S) are stripped down to their K shell (i.e., $`n`$ = 1, $`n`$ being the principal quantum number) and emit relatively few spectral lines. However, many strong lines of L-shell ($`n`$ = 2) Fe fall in this wavelength range as well. The eight ionization stages in the L shell can provide more precise information on the temperature structure of the source, independent of elemental abundances, than the two-ion K-shell systems. Brinkman et al. (2001) and Peterson et al. (2001), for instance, have recently used this quality of the Fe-L spectra. In general, transitions for both K- and L- shell ions can be calculated with available state-of-the-art atomic codes. Nevertheless, the Fe L-shell lines have been considered less certain (presumably because of the increasing complexity of multi-electron atoms). A few examples can be found in Kaspi et al. (2000), Harrus et al. (1997), and Masai (1997).

The atomic processes associated with the emission from an astrophysical source depend on the type of plasma at hand. In this work, we focus on low-density steady-state coronal plasmas that are dominated by electron-ion collisional processes and subsequent spontaneous radiative decays. Stellar coronae ought to be especially simple in terms of the atomic-state kinetics, similar to tokamaks and ion traps in the laboratory. By comparing our calculations with the spectra of the bright stellar coronal sources Capella and HR 1099, we aim to confirm that just like the K-shell atomic data, the Fe L-shell data, when calculated correctly, are highly reliable.

## 2. The Atomic-State Kinetic Model

It is useful to distinguish between atomic processes within charge states and those from one charge state to the other (i.e., ionization and recombination), because the rates for the latter can be much harder to measure or to calculate. Particularly challenging are excitation autoionization and dielectronic recombination (DR) processes, which can involve many thousands of doubly-excited intermediate levels. Thus, we advocate a method for modeling in which each ion is treated separately. This approximation is appropriate in cases where the ionization and recombination processes do not produce lines directly. Steady state, coronal plasmas tend to fall into this category. In this model, the contribution of each ion to the spectrum is scaled separately to match one of the strongest lines of that ion in the observed spectrum. This method is quite different from the commonly used (e.g., Audard et al. 2001) global fitting methods. The avoidance of global fitting simplifies the procedure considerably and allows for a direct test of the atomic calculations, without the various statistical biases imposed by global fitting. Each ion is assumed to emit at one electron temperature. This is a reasonable approximation for most L-shell ions, which form in a relatively narrow temperature range. In this range, the spectrum within each ionization state has only a moderate dependence on the temperature. The lines and the continuum in our model are not treated on an equal footing, since continuum processes, unlike discrete line emission, do not have unique signatures in the spectrum. Even marginal uncertainties in the line profiles (especially the broad wings) in the line-crowded Fe-L regions of the spectrum can confuse the evaluation of the continuum. However, the errors in estimating the continuum have a very small effect on measured line ratios, which are the ultimate tool of spectroscopic analysis.

In stellar coronal sources, all the ions are generally in the ground level, with the exception of metastable states. Spectral x-ray lines are produced when a plasma electron collisionally excites an ion that subsequently decays radiatively, either directly to the ground level or via cascades. Hence, the power of a given line depends on the rate coefficients for collisional excitation from the ground level and the rates for radiative decay from excited levels. We have carried out ab-initio level-by-level calculations for each of the Fe L-shell ions from Ne-like Fe16+ through Li-like Fe23+. All of the collisional and radiative transitions within each ionization state are included. In order to account for the effect of radiative cascades, high lying levels with $`n`$-values as high as 12, but at least 6 are included in the model.

The collisional and radiative rates are obtained using the multi-configuration, relativistic HULLAC (Hebrew University Lawrence Livermore Atomic Code) computer package (Bar-Shalom, Klapisch, & Oreg 2001). The intermediate-coupling level energies are calculated using the relativistic version (Koenig 1972; Klapisch et al. 1977) of the Parametric Potential method by Klapisch (1971). The collisional rate coefficients are calculated in the distorted wave approximation, implementing the highly efficient factorization-interpolation method by Bar-Shalom, Klapisch, & Oreg (1988). The angular momentum algebra is computed very efficiently using graphical methods (Bar-Shalom & Klapisch 1988).

## 3. Confronting the Atomic Data with Observations

Using the very simple single-ion model described above, we test the accuracy of the HULLAC atomic data by comparison with the x-ray spectra of the stellar coronal sources Capella and HR 1099 measured, respectively, with the High Energy Transmission Grating Spectrometer (HETGS) on board Chandra and the Reflection Grating Spectrometer (RGS) on board XMM-Newton. Both sources show a line rich spectrum with relatively low continuum. A more comprehensive presentation of these observations, including their interesting astrophysical interpretation can be found in Behar, Cottam, & Kahn (2001) and in Brinkman et al. (2001), respectively. In the present work, we limit ourselves to testing the quality of the HULLAC data by taking a closer look at some of the weak Fe L-shell spectral features and how well they are reproduced by the model.

### 3.1. Capella with the HETGS

The fluxed spectrum of Capella and the present model are those used in Behar et al. (2001). A comparison of the resulting positive and negative first order fluxes for the Medium Energy Grating (MEG) shows an agreement of 20% (or better) from 7 to 18 Å which should give an idea of the uncertainties in the measurement. The background and continuum in the spectrum are very low and can be neglected in the model. The high spectral resolution of HETGS enables a comparison between the observed and calculated spectra almost line by line. In Behar et al. (2001), it was shown that the Fe-L HETGS spectrum of Capella can be reproduced almost entirely by assuming a single electron temperature of $`kT_e`$ = 0.6 keV for Fe16+ through Fe21+. In order to show how well the model compares with the observed spectrum, in Fig. 1, we compare the data and the Fe model in the 10.90 - 12.35 Å range. This range is chosen, because it contains relatively weak lines emitted by ions that also have stronger lines. Since the individual-ion contributions are determined by the latter, the accuracy of the former is a test to the quality of the atomic calculations. To prevent confusion, the non-Fe blends are not included in the theoretical spectrum, but nonetheless are indicated explicitly in the figure. The theoretical spectral lines in Fig. 1 are given a uniform Gaussian profile with 15 mÅ full width at half maximum (FWHM). The HULLAC wavelengths are usually only accurate to within 10 - 20 mÅ. For a line-by-line comparison see Behar et al. (2001). These inaccuracies do not impede the line identifications and in Fig. 1 even come in handy, facilitating the presentation of the comparison.

It can be seen that the observed line intensities are reproduced by the model usually to within 20%, which is about the uncertainty of the measured intensities. In particular, see the 2p - 5d lines of Fe16+ and the 2p - 4d lines of Fe17+. Note that the theoretical intensities are normalized to the strong 2p - 3d lines of these ions at longer wavelengths (not in the figure). Thus, the good agreement of the intensities for these rather weak lines is a direct result of the accuracy of the relevant atomic data. Larger discrepancies occur for the Fe16+ 2s-4p line at 11.022 Å and for the Fe17+ 2p - 4d line at 11.527 Å but these can be at least partially attributed to the blending with Ne8+ lines that are not included in the model. Assessing the effect of blending more precisely requires exact wavelengths and accurate instrumental line profiles. Additionally, the data presented here for Capella pertain to a rather short observation (15 ksec). Spectra obtained by superimposing many observations, as done by Canizares et al. (2000) for Capella or as done below for HR 1099 provide more stringent tests to the atomic rates.

### 3.2. HR 1099 with the RGS

The spectrum and model used here for HR 1099 are those we presented in the RGS first light paper (Brinkman et al. 2001). As opposed to Capella, for HR 1099 all eight L-shell ionization states of Fe can be clearly detected in the spectrum. This is indicative of a broad distribution of temperatures. Therefore, for HR 1099 we assume that each ion emits mostly around the electron temperature at which it has its maximum abundance. For HR 1099, the continuum cannot be neglected and it is estimated separately by a phenomenological bremsstrahlung component. In Fig. 2, we focus on a limited region (9.5 - 12.0 Å) in the HR 1099 spectrum that includes many Fe-L lines. In this case, the non-Fe elements are also included in the model for the sake of completeness. For convenience, the theoretical spectral lines in Fig. 2 are given Lorentzian profiles with a width that slightly varies with wavelength, as prescribed by the RGS instrumental model. These profiles match the observed profiles fairly well although minor discrepancies remain in the broad wings of the profile due to the known instrumental scattering wings, which are not picked up by the Lorentzian. Refinements in the calibration of the RGS line profiles are still in progress (den Herder et al. 2001). In order to better account for the effects of line blends, this time we have corrected the Fe-L HULLAC wavelengths according to the precise laboratory measurements by Brown et al. (2000).

In Fig. 2, by looking at the peak heights, it can be seen that the observed Fe-L line intensities, just like the Ne-K intensities, are reproduced by the model to within a few percent. The better agreement for HR 1099 is mostly due to the very long (570 ksec) observation, which includes approximately 1.3 million total source counts in the 5 - 35 Å band. Many of the Fe-L lines shown in Fig. 2 are 2p-3d lines of Fe22+ and Fe23+, but they are blended with transitions from high-$`n`$ levels in the lower Fe-L charge states, which are clearly seen in Capella, where the higher charge states are absent. Note that each ionization state introduces only one degree of freedom required to fit many lines pertaining to that ionization state. Also, the HULLAC code is complete in producing all of the lines emitted by each charge state and taking all of the significant cascade effects into account. In short, the generally good agreement between the data and model, found for the entire Fe-L spectral range, is a manifestation of the adequacy of the atomic rates.

## 4. Afterthoughts

The natural question arises, whether these observations by Chandra and XMM-Newton are really providing the first opportunity to benchmark the validity of these atomic calculations. An honest answer would have to be no. Two useful sources for x-ray spectra of hot collisional gas are solar flares (e.g., McKenzie et al. 1980) and the electron beam ion trap (EBIT) (Levine et al. 1988) that have been available for some time now. The parts of the HULLAC code needed for the present calculations were available since 1988. The fundamental atomic physics needed for computing the present data is well known and the current HULLAC rates could have been easily calculated as early as ten years ago and compared with high-resolution solar or laboratory measurements. Recently, Brown et al. (1998) compared Fe16+ intensity ratios measured with EBIT to test ratios calculated by HULLAC (see Figs. 4, 5, and 6 therein) and found very good agreement. Gu et al. (1998) compared cross sections for producing Fe23+ line emission (including cascades) and found that, away from threshold, the calculated cross sections are accurate to within a few percent. Fortunately, the atomic data used here are not unique to the present model. The latest versions of the widely used spectral fitting codes SPEX (Kaastra, Mewe, & Nieuwenhuijzen 1996) and XSPEC (Arnaud 1996) now incorporate similar data (from an earlier version of HULLAC) in their respective databases: MEKAL (Mewe, Kaastra, & Liedahl 1995) and APEC (Smith et al. 1999), although updates are still in progress. Comparisons of the present model with APEC show good agreement for the Fe-L collisionally excited lines. The current APEC version still has DR satellite lines erroneously concentrated at one wavelength for each ion, but these will be removed soon (Smith 2000). Thus, those codes should soon provide their users with data as adequate as the data used here. If for nothing else, we should thank the Chandra and XMM-Newton missions for calling attention to this cornerstone of our research.

Despite the ability to unambiguously interpret almost all of the soft x-ray coronal spectra, this is not to say that all of the atomic physics is completely understood. For example, the role of resonant excitations (i.e., dielectronic capture followed by autoionization to excited levels) in producing the 2p-3s lines of Fe17+ around 16 Å has yet to be investigated (see Behar et al. (2001) for the discrepancies between the model and the data for these lines). Furthermore, although we would expect the accuracy of HULLAC calculations for the lines of L-shell Si, S, Ar, and Ca that are in the RGS wavelength band to be comparable to that of Fe-L, a thorough investigation of these ions has not yet been performed.

## 5. Conclusions

We have shown that a very simple coronal model, which uses HULLAC collisional and radiative transition rates for the Fe L-shell ions, reproduces well the high-resolution x-ray spectra of Capella and HR 1099 as measured with the grating spectrometers on board Chandra and XMM-Newton. This is interpreted as a verification of the rates for the collisional and radiative atomic processes within charge states in hot, low-density, collisional plasmas. In particular, there is no reason to believe that the data for the (Fe) L-shell ions should be less reliable than the K-shell data.

#### Acknowledgments.

We are grateful to the RGS team for collaboration throughout this work. We acknowledge generous support from the National Aeronautics and Space Administration. J.C. was funded by the NASA GSRP program under grant number NGT 5-50152.

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# Electron localization in one dimension obtained from combined exact diagonalization - ab initio approach

## Abstract

Exact ground-state properties are presented by combining the diagonalization in the Fock space (and taking all hopping integrals and all two-site interactions) with the ab initio optimization of the Wannier functions. Electrons are essentially localized for the interatomic distance $`R2.0`$ Å for $`s`$-like states, when the quasiparticle mass is divergent. The momentum distribution dispersion is proposed to define the localization order parameter. Dimerization and zero-point energies are also discussed. The method provides convergent results for $`N8`$ atoms.
PACS Nos. 71.10.Fd, 71.15.Fv, 31.25.Nj

One dimensional systems range from organic metals  to quantum rings and wires , and to nanotubes . In their description the role of the long-range Coulomb interaction is crucial because of reduced dimensionality, for which the charge screening becomes less effective . The existing exact solutions of the parametrized models with inclusion of intersite interactions  prove the existence of the metal-insulator transition for the half-filled-band case, in contradistinction to the corresponding Hubbard-model solution , for which the system is insulating even for an arbitrarily small Coulomb repulsion. The existence of such metal-insulator the transition has been also discussed  within the density-matrix renormalization group (DMRG) method when the second-neighbor hopping is included. A separate question concerns the appearance of the Tomonaga-Luttinger behavior  in the metallic state, for which some evidence has been gathered . In brief, the search for a proper description of those systems as quantum liquids (and their instabilities) is one of the basic problems in the physics of low-dimensional systems.

In the above theoretical analysis \[1-8\] the solutions have been disscussed as a function of the microscopic parameters, which are not easy to measure. Therefore, one assumes that they should be determined first from a separate single-particle approach. In following this route one must avoid counting twice the interaction, as discussed carefully in the papers implementing the LDA+U  and SIC  methods. We have proposed  a new method in which the single-particle (Wannier) wave functions are allowed to relax in the correlated state and thus are determined by optimizing the exact ground state energy obtained from the diagonalization in the Fock space. In other words, we treat properly the interactions first due to their strongly nonperturbative nature and then readjust the single-particle functions $`\{w_i(𝐫)\}`$ by setting Euler equation for them, which plays the role of the renormalized wave equation for a particle in the correlated ground state. In such approach the problem of double counting the interaction does not arise at all. Additionally, we include all the hopping integrals and all two-site interactions to make the solution more complete. The method is executable on a desktop server for the number of atoms $`N12`$. What is probably the most remarkable formal feature of these calculations is that the electronic correlations make the wave function more tightly bound to the atoms and thus limiting the interaction range. In effect, the results are converging very fast for $`N8`$ atoms meaning that the optimized Wannier functions and the interaction parameters are relevant at most up to the third neighbors. The results are detailed below and to the best of our knowledge they represent the first analysis of the strong correlation effects as a function of the lattice parameter within the exact acount of both the interaction and the wave function without limiting the range of either the hopping processes or the two-site interactions. The obtained results show that the method is particularly useful for accurate studies of electronic correlations in quantum dots and rings.

The nature of the electron momentum distribution  $`n_{k\sigma }<a_{k\sigma }^{}a_{k\sigma }>`$ is shown in Fig. 1 for $`N=10`$ atoms (we use the periodic boundary conditions). For the interatomic distance $`R=3a_0`$, where $`a_0`$ is the $`1s`$ Bohr radius (setting the length scale), this is essentially the Fermi-Dirac function with a tail extending to the Brillouin zone boundary. The smearing out of the distribution with increasing $`R`$ suggests that the electronic states transform from itinerant to localized states, as exemplified for $`R=R_c3.929`$. The continuous line represents the parabolic fit of the same type for both $`kk_F`$ and $`kk_F`$. A natural question to be dealt with is whether the Fermi ridge disappearance at $`R=R_c`$ is reflected in any singularity in other properties.

To distinguish quantitatively between those states we plot in Fig. 2, the following basic quantities (as a function of $`R`$) defined in both itinerant and localized states: (i) the site spin magnitude $`\theta _M(4/3)𝐒_i^2`$, where $`𝐒_i=(S_i^+,S_i^{},S_i^z)=(a_i^{}a_i,a_i^{}a_i,(n_in_i)/\mathrm{\hspace{0.17em}2})`$ is the electron spin on site $`i`$, (ii) the spin correlation function $`\theta _{AF}=𝐒_i𝐒_{i+1}`$, and (iii) $`\theta _{MI}=4\sigma ^2\left\{n_{k\sigma }\right\}`$, where $`\sigma ^2\left\{n_{k\sigma }\right\}`$ is the dispersion of the statistical distribution defined as:

$$\sigma ^2\left\{n_{k\sigma }\right\}=\frac{1}{2N}\underset{k\sigma }{}n_{k\sigma }^2\left(\frac{1}{2N}\underset{k\sigma }{}n_{k\sigma }\right)^2.$$
(1)
The averages are for the ground state, which is determined via an exact diagonalization in the Fock space. The quantity ($`\theta _M=\mathrm{\hspace{0.17em}1}\mathrm{\hspace{0.17em}2}<n_in_i>`$) takes the value ($`1/2`$) in the ideal gas limit and approaches unity in the atomic limit, where we have a Pauli spin on each atom. $`\mathrm{\Theta }_{AF}`$ approaches the value ($`3/4`$) for the singlet configuration of atomic spins, whereas $`\sigma ^2\left\{n_{k\sigma }\right\}`$ acquires the value $`1`$ in the gas limit ($`n_{k\sigma }=\mathrm{\Theta }(\mu ϵ_k)`$) and vanishes for an even momentum distribution ($`n_{k\sigma }=\mathrm{\hspace{0.17em}1}/2`$), when the particle position is sharply defined on atom, i.e. for the localized electron states characterized by atomic states. Thus, the quantity $`\theta _{MI}`$ plays the role of the order parameter for this crossover behavior, since it clearly distinguishes between the complementary momentum and position representations of the system quantum states. From Fig. 2 it follows that for $`R/a_0=5`$ all three parameters acquire (within $`5\%`$) their asymptotic values for purely atomic states.

The analysis of metal-insulator transition induced by electron-electron interaction started with the works of Mott  and Hubbard . The first of them introduced the critical carrier concentration for the transition to take place in a discontinuous manner, whereas the second introduced the critical bandwidth to interaction ratio (of the order of unity). Our method of approach can be used to relate the above criteria, as we discuss next. Namely, to relate our method to the original ideas of Mott and Hubbard, we have plotted in Fig. 3 the ratio of bandwidth $`W2|_{j(i)}t_{ij}|`$, where $`t_{ij}`$ is the hopping integral between the neighbors $`ij`$ (calculated through the relation $`t_{ij}=w_i\left|H_1\right|w_j`$ for the basis $`\left\{w_i\right\}`$ optimized in the correlated state and for full single-particle potential in $`H_1`$), to the effective short range Coulomb interaction $`UK`$, where $`U=w_iw_i\left|V_{12}\right|w_iw_i`$ and $`K=w_iw_{i+1}\left|V_{12}\right|w_iw_{i+1}`$. The value $`W/\left(UK\right)=1`$ marked in this figure represents roughly the dividing line between metallic and Mott insulating states for three-dimensional systems . This point, achieved for $`R2.7a_0`$, does not reflect any characteristic point for our system. Instead, the localization is practically achieved for the distance about twice as large, as is the size of the atomic states composing the Wannier function  (characterized by the quantity $`\alpha ^1`$, see the inset), which nears its atomic value for the $`s`$-like state. Again, the results for $`N=8`$ and $`N=10`$ are very close to each other; this is the reason why we have shadowed the areas between the corresponding curves in both Figs. 2 and 3.

On the basis of Figs. 2 and 3 we can estimate the localization threshold for our system. The corresponding Mott criterion , generalized to $`d`$ dimensions takes the form $`n_c^{1/d}a_H0.2`$, where $`n_c`$ is the carrier concentration, and $`a_H`$ is the size of the states at the localization threshold. In our situation of neutral chain: $`n_c=1/R`$, and $`a_H=\alpha ^1`$ so that for $`R5a_0`$ this criterion takes the form $`\left(a_0/R\right)\left(\alpha ^1/a_0\right)0.95/50.2`$, a suprisingly close value to that of Mott (which reflects the long-range nature of the Coulomb interaction). Thus, our results provide a support for the Mott criterion rather than for the Hubbard one . In other words, the metallicity extends well beyond the $`W=U`$ limit and this must be caused by the inclusion of more distant hopping processes. One may also say that the Mott-criterion universality originates from the long-range nature of the interaction, which imitates the higher-lattice dimensionality.

Hence, the conclusion  about the universality of the insulating state for the Hubbard chain does not extend to the $`1d`$ models with a realistic account of the electronic structure. This conclusion is very important also because it removes one of the main objections against using the itinerant (or even effective mass) states for quantum dots .

We can determine directly the effective mass at the Fermi level. Namely, the calculated band mass $`m_F`$ is about $`40\%`$ enhanced near the localization threshold. The quasiparticle mass $`m_F^{}`$ is found from the relation $`m_F^{}=(\mathrm{\Delta }n_{k_F})^1m_F`$, where the first factor is the usual Fermi-liquid $`Z^1`$ enhancement (the discontinuity at the Fermi level marked in Fig.1). The results are shown in Fig. 4. A clear critical behavior is detected: $`m_F^{}=A|RR_c|^\gamma `$, with $`A=10.2,R_c=3.92`$, and $`\gamma =4/3`$. This quantum critical behavior is obtained, since we emulate the discrete distribution $`n_k`$ with a continuous parabolic interpolation when determining $`\mathrm{\Delta }n_{k_F}`$. The localization threshold $`R_c`$ is about $`10\%`$ higher for $`N=8`$. It is tempting to speculate that with the increasing $`N\mathrm{}`$ the Mott and the Hubbard criteria for $`R_c`$ may coalesce. The masses near $`R=R_c`$ are huge and reach those known only for heavy-fermion compounds.

The one-dimensional systems are unstable with respect to the dimerization . We have determined the ground state energy of such a state on the same level of precision as above and have additionally minimized it with respect to the amplitude of the lattice distortion. In Fig. 5 (bottom) we have compared the energy contribution $`\mathrm{\Delta }E`$ due to the dimerization with that due to the zero-point motion (top). Both the dimerization amplitude and $`\mathrm{\Delta }E`$ are strongly reduced for $`R/a_0>5`$, a feature inevitably connected with the long-range nature of Coulomb interactions, which drives the system towards spatially periodic state (the Mott insulating state on the lattice replaces the Wigner-crystal state  for the electron gas). Therefore, our results and conclusions above should remain intact for longer chains. Additionally, the zero-point energy overcomes the dimerization energy for a light (hydrogen) chain and has been estimated in the following manner.

In the harmonic approximation, the phonons have energy $`\omega _k=2\left(C/M\right)^{1/2}\mathrm{sin}\left(\pi k/N\right)`$, where $`M`$ is ionic mass, and the elastic constant is calculated by a numerical differentiation $`C=N^1^2E_G/R^2`$. Formally, these formulae are valid only if the energy has an absolute minimum. Here we assume that the system is closed in a box of length $`NR`$ and thus the global repulsive interaction between the atoms (the situation with $`E_G/R<0`$ for given $`R`$) is balanced out by the environment. Also, as the k=0 mode is a Goldstone mode, we include only the modes with $`k0`$. The phononic contribution to the ground state energy (in the atomic units) is then

$$\mathrm{\Delta }E_G^{\mathrm{ph}}=\left(\frac{2m}{M}\right)^{\frac{1}{2}}\left(\frac{1}{N}\frac{^2E_G}{R^2}\right)^{\frac{1}{2}}\underset{k=1}{\overset{N1}{}}\mathrm{sin}\left(\frac{\pi k}{N}\right),$$
(2)
where $`m`$ is the bare electron mass. On the basis of the relation for the $`k`$-th mode $`\left(1/2\right)M\omega _k\left(\mathrm{\Delta }R_k\right)^2=\mathrm{}\omega _k/2`$, where $`\left(\mathrm{\Delta }R_k\right)^2`$ is the mode contribution to the zero-point vibrations, we can easily estimate the total amplitude $`\left(\mathrm{\Delta }R\right)^2`$, which in the atomic units has the form

$$\left(\mathrm{\Delta }R\right)^2=\frac{1}{N}\left(\frac{m}{2M}\right)^{\frac{1}{2}}\left(\frac{1}{N}\frac{^2E_G}{R^2}\right)^{\frac{1}{2}}\underset{k=1}{\overset{N1}{}}\frac{1}{\mathrm{sin}\left(\pi k/N\right)}.$$
(3)
In the $`N\mathrm{}`$ this result give $`\left(\mathrm{\Delta }R\right)^2\mathrm{log}N`$, providing the dynamical lattice instability in one dimension. At the localization threshold (i.e. for $`R/a_05`$) and for $`N=8`$, we have that $`\mathrm{\Delta }R0.12`$, a substantial. By comparison, the shift due to the dimerization is $`0.06`$ . Also, the Peierls distorted state extends to the localized state (up to $`R\mathrm{\hspace{0.17em}6.5}a_0`$).

In summary, we have determined the microscopic criteria for the transition from the itinerant to the localized states in a one-dimensional system of a finite size and have illustrated those findings on the example of a correlated quantum ring. The new method of optimizing the single-particle wave functions in the correlated state  proves thus valuable in the exact treatment of nanoscopic systems. We have calculated all the properties as a function of the lattice parameter. The work was supported by KBN Grant No. 2PO3B 092 18.


text:
# Observation of Scarred Modes in Asymmetrically Deformed Microcylinder Lasers

## Abstract

We report observation of lasing in the scarred modes in an asymmetrically deformed microcavity made of liquid jet. The observed scarred modes correspond to morphology-dependent resonance of radial mode order 3 with their $`Q`$ values in the range of $`10^6`$. Emission directionality is also observed, corresponding to a hexagonal unstable periodic orbit.

PACS number(s): 05.45.Mt, 42.55.Sa

The morphology-dependent resonance (MDR) modes, also known as whispering gallery modes, in a sphere or a cylinder can support ultrahigh cavity quality factor $`Q`$ in the optical region due to repetitive total reflections of light at the circular boundary. In recent years circular microcavity lasers with microdroplets, microcylinders, and microdisks have been widely investigated for the purpose of developing ultra-efficient optical devices utilizing such ultrahigh $`Q`$ as well as the gain enhancement originating from the cavity quantum electrodynamics . In addition, deformed microcavities have drawn much interest due to their output emission directionality, which can be practically important in designing efficient microlasers and light-emitting diodes. Nöckel et al. have studied the effects of deformation with a ray-optics model  along with the wave equation analysis  in an asymmetric cavity of 2D quadrupolar deformation described by the equation $`r(\varphi )=a(1+\eta \mathrm{cos}2\varphi )`$ with $`a`$ the undeformed radius, $`\eta `$ the deformation parameter and $`\varphi `$ the polar angle. In their study deformation-induced $`Q`$ spoiling was predicted along with dynamical localization and chaos-assisted tunneling. Gmachl et al. demonstrated emission directionality and enhancement in emission power in a highly deformed semiconductor microcavity . The emission directionality in this case came from the so-called bow-tie shape orbits of ray, which correspond to the stable resonance islands in the Hamiltonian dynamics.

The bow-tie modes, however, cannot exist in cavities of low index of refraction ($`<2`$) such as optical fiber or cylindrical dye jets. For these cavities of low index of refraction, neither stable resonance islands nor stable periodic orbits exit in ray optics model. Any directional emission would come from the chaotic MDR modes  without real mode structures in the lasing spectrum. Even in these cavities, however, a dense set of unstable periodic orbits (UPO’s) are still embedded in the chaotic orbits. Although UPO’s are found with zero probability in the classical dynamics, in quantum mechanics they manifest themselves in the eigenstates of the system. There exist extra and unexpected concentrations, so-called scars, of eigenstate density near UPO’s.

The existence of the scar in general was discussed in both linear  and nonlinear semiclassical theories . Experimentally it has been shown in a quantum well in a high magnetic field  and Sinai-billiard-shaped microwave cavities . So far, no experimental evidence exists for the existence of scars in optical microcavities. If scarred modes can exist in a deformed microcavity, they could also give rise to emission directionality with mode-like structures in the emission spectrum. Furthermore, the $`Q`$ values of these modes are expected to be still very high, although degraded from their original ultrahigh values, since the scarred mode corresponds to a ray which undergoes total reflections in its dynamics. The bow-tie mode, on the other hand, corresponds to a ray simultaneously reflecting and refracting off the cavity boundary, and thus its $`Q`$ tends to degrade severely.

In this Letter we report the first observation of the lasing in the scarred modes in an asymmetrically deformed microcylinder. The observed scarred modes correspond to MDR of mode order 3 with their $`Q`$ values as high as $`2\times 10^6`$, which is 100 times larger than the $`Q`$ value expected from the refractive escape of the chaotic MDR modes . From the directionality of the emission, we found that the scarred modes correspond to a hexagonal UPO.

Our experimental setup, similar to that of Ref. , is shown in Figure 1. The basic idea of the experiment is as follows. A liquid jet containing fluorescent dye molecules is laterally forced so that a 2D microcavity with variable quadrupole deformation is created. By adjusting the lateral force we can control the degree of deformation accurately. The cavity is optically pumped that any persisting MDR modes with low loss would undergo laser oscillations. From the lasing spectrum, we can get information on the $`Q`$ values and the mode orders of the lasing MDR’s.

In details, we used a liquid jet ($`a14\mu `$m), directed upward, from a glass orifice. The liquid in the jet was ethanol doped with Rhodamine B (RhB) at the concentration of $`1\times 10^4`$ M/L (refractive index $`n`$=1.361). The jet stream was illuminated by a $`Q`$-switched Nd:YAG pump laser (532 nm, 10 ns) perpendicularly at the position of 3 mm from the orifice. The polarization of pump laser was parallel to the stream direction, corresponding to TM polarization. Argon gas through a glass tube of 1.0 mm diameter was blown normal to the jet and at the same time perpendicularly to the incident pump laser. The distance between the tip of the tube and the jet was 2 mm. The diffraction patterns of the pump beam created by the jet were projected on a screen and the images were recorded on a CCD camera. From the diffraction patterns we could find the deformation parameter $`\eta `$, which is defined as $`\eta 1b/a`$, where $`2b`$ is the length of the minor axis of the deformed jet. The spectrum of MDR lasing light emitted in the same direction as the gas flow was measured with a spectrometer equipped with a photo-diode array (PDA) on the image plane of the spectrometer.

Figure 2 shows the typical MDR lasing spectra emitted from the deformed jet for various $`\eta `$ values. When the argon gas was not blown to the jet ($`\eta `$= 0), two groups of repeated MDR peaks appeared with one centered around 608 nm and the other spread over the 620-645 nm range as shown in Fig. 2(a). The MDR modes in a cylinder are characterized by the mode number or the angular momentum index $`l`$, the mode order or the radial index $`\nu `$, and the polarization (TE or TM). From the polarization analysis we found that all of these peaks were TM modes. Based on the fitting described below we also found that the mode orders are $`\nu =5`$ for the MDR group around 608 nm and $`\nu =4`$ for the other group around 620-645 nm, respectively.

The absorption quality factor of the gain medium, $`Q_{\mathrm{abs}}`$, is defined as $`Q_{\mathrm{abs}}2\pi n/\lambda \alpha `$, where $`\alpha `$ is the absorption coefficient and $`n`$ the refractive index of the dye solution. We found that $`Q_{\mathrm{abs}}=5\times 10^6`$, $`5\times 10^7`$, at 608 nm and 630 nm, respectively, from the absorption measurement. Output coupling efficiency or mode visibility is characterized by the ratio $`Q/Q_{\mathrm{leak}}`$, where $`Q(Q_{\mathrm{leak}}^1+Q_{\mathrm{abs}}^1)^1`$ is the total quality factor, and $`Q_{\mathrm{leak}}`$, corresponding to overall cavity leakage loss, is defined as $`Q_{\mathrm{leak}}(Q_0^1+Q_{\mathrm{surf}}^1+Q_{\mathrm{def}}^1)^1`$. Here $`Q_0`$ represents the cavity leakage of an ideal undeformed cavity, calculated from the Lorentz-Mie theory using only the real part of $`m`$ . It depends weakly on the mode number $`l`$ and strongly on the mode order $`\nu `$. The term $`Q_{\mathrm{surf}}^1`$ represents the loss induced by microscopic surface imperfection such as surface scattering. The last term $`Q_{\mathrm{def}}^1`$ represents the leakage induced by the cavity deformation alone. For $`\eta `$=0, this term vanishes. Since MDR’s of $`\nu =4,5,6`$ have $`Q_010^9,10^7,10^5`$, respectively, and since the MDR group centered around 608 nm can be fitted with $`Q_{\mathrm{leak}}`$ of $`2\times 10^6`$ as discussed below, this group must be of $`\nu `$=5 mode order with $`Q`$ degradation possibly by surface imperfection. Since $`Q/Q_{\mathrm{leak}}`$ for $`\nu `$=5 modes is of order of unity, the corresponding peaks appeared strongly in Fig. 2(a), while $`\nu `$=4 modes appeared weak due to their small mode visibility ($`Q_{\mathrm{leak}}>10^8`$).

As the deformation parameter $`\eta `$ increased, individual MDR peaks shifted to red. This red shift is mainly due to the increase in the cavity perimeter in the deformation preserving the cross sectional area of the jet, requiring the wavelength of MDR to increase accordingly . The cross sectional area of the jet increased slightly in the actual experiment due to the drag force exerted by the argon gas flow. We could, however, subtract out the contribution from the area increase by measuring the amount of the red shift at the position where the jet returned to a round shape, well above ($``$ 3 mm) the deformed region on the jet, with and without the argon flow. The difference between these two measurements is the contribution from the area increase. Figure 3(a) shows the amount of red shift measured in this way versus the deformation parameter $`\eta `$, which were independently measured from the diffraction data. The experimental results are in good agreement with the theoretical curve, with no fitting parameter, assuming the quadrupole deformation preserving the cross sectional area. Based on this agreement we can assure that our estimates on $`\eta `$ in Fig. 2 are fairly good.

As $`\eta `$ increased, both the $`\nu `$=5 and $`\nu `$=4 mode groups shifted to blue. Such blue shifts of MDR groups are associated with $`Q`$ spoiling, as observed in the dye-doped microdroplets by Lin et al. . When the cavity $`Q`$ is high enough, the main loss in the lasing comes from the gain-medium absorption, and thus the lasing occurs at the wavelength where the absorption is weak, i.e., at the red. One the other hand, when $`Q`$ is degraded severely, the cavity loss accounts for the major loss in the lasing, and thus the lasing occurs where the emission is strong, i.e., at the blue. Therefore, by monitoring the blue shifts of MDR groups, one can quantify the $`Q`$ spoiling caused by the cavity deformation. In Fig. 2, as $`\eta `$ increased beyond 4.7%, $`\nu `$=5 modes disappeared completely while the $`\nu `$=4 mode group showed continuous blue shift until $`\eta `$ reached 8.8%. The $`\nu `$=4 mode group disappeared completely when $`\eta `$=10.5%, and instead the mode group corresponding to $`\nu =3`$ newly appeared and showed continuous blue shift as $`\eta `$ increased further.

In order to quantify such mode-order-dependent $`Q`$-spoiling in an asymmetrically deformed microcavity, we consider a dye laser model adapted for our experimental configuration . Let $`N_0`$ and $`N_1`$ be the number densities of dye molecules in the ground and in the first excited electronic singlet state, respectively. The total number of molecules per unit volume is $`N_t=N_0+N_1`$. The threshold condition can be written as

$$N_1\sigma _e(\lambda )2\pi n/\lambda Q_{\mathrm{leak}}+N_0\sigma _a(\lambda ),$$
(1)
where $`\sigma _e(\lambda )`$ and $`\sigma _a(\lambda )`$ are the emission and the absorption cross section of the dye molecule, respectively. Eq. (1) leads to the minimum fraction $`\gamma (\lambda )`$ of molecules for laser oscillation as

$$\gamma (\lambda )=\frac{N_1}{N_t}=\frac{2\pi n/(\lambda N_tQ_{\mathrm{leak}})+\sigma _a(\lambda )}{\sigma _e(\lambda )+\sigma _a(\lambda )}.$$
(2)
Fog a given $`Q_{leak}`$, $`\gamma (\lambda )`$ curve has a minimum. From the center wavelength of a group of MDR peaks of the same mode order, we can find $`Q_{leak}`$ associated with this MDR group. Figure 3(b) summarizes the results of fitting, showing the fitting $`Q_{\mathrm{leak}}`$ value of each mode-order group at various $`\eta `$ values. Our results clearly demonstrate that the $`Q`$ spoiling strongly depends on the mode orders: The MDR’s of the lower mode order are the more robust to cavity deformation. Since the MDR of low mode order have relatively large initial incident angle in the ray optics model, more deformation is required in order to make the ray associated with the mode escape refractively. It should be pointed out, however, that no resonance modes can exist for $`\eta >`$ 12% according to the ray optics model (see Fig. 4(b)). Our result for $`\eta `$ 14.3% as shown Fig. 2(i) can be explained only by the wave nature of MDR, i.e., the scars.

To illustrate the ray dynamics in a deformed cavity, we present the ray motion in phase space using Poincare surface of section with Birkoff coordinates, in which every time a ray collides with the cavity boundary both the azimuthal angle $`\varphi `$, at which it hits, and its angle of incidence $`\chi `$ with respect to the boundary are recorded. Figure 4(b) shows the Poincare surface of section (PSOS) with $`\eta `$ = 14%, where it is shown that no stable island exists except the bifurcated period-4 island on which the ray escapes refractively after a few collisions.

The wave nature of MDR in a asymmetrically deformed cavity can be seen in the plane wave scattering problem for the same geometry as that of our experimental setup . We calculated the scarred mode as shown in Fig. 5(a). The concentrated intensities of the field, resembling that of whispering gallery modes, are clearly seen near the boundary. For comparison the non-resonant case is also given in Fig. 5(b), where the enhanced intensities near the boundary are no longer recognized except for the common diffracted waves of the incident plane wave. We emphasize that no stable periodic orbit in ray dynamics can exist at this high deformation as shown in Fig. 4(b).

The existence of the scarred MDR modes was also investigated in the far-field distribution of our deformed microlaser in the direction to which the emission spectra were taken in Fig. 1. The result is shown in Fig. 6. For small $`\eta `$ the central region of the distribution is enhanced, which can be ascribed to the chaotic refractive emission of high order MDR’s from the highest curvature points at $`\varphi =0^{}`$ and $`180^{}`$ . For intermediate deformations, the distribution has two peaks around $`\pm 10^{}`$, indicating the major portion of emission comes from the points where the curvature is not highest ($`\varphi 10^{},170^{}`$), possibly due to the dynamical eclipsing . Such emission pattern is impossible for an ellipse, for which the maximal emission has to occur at the highest curvature points, $`\varphi =0^{}`$ and $`180^{}`$. For higher deformation, $`\eta >`$10%, two new peaks appear around $`\pm 24^{}`$ while the peaks around $`\pm 10^{}`$ fade out. These peaks exhibit the mode-like spectrum as shown in Fig. 2, corresponding to MDR’s of $`\nu =3`$. In Fig. 4(a) we show the PSOS with $`\eta =`$10%, in which the dotted line is the adiabatic curve  for $`\nu =3`$ mode, representing the ray dynamics of $`\nu =3`$ mode in the ray optics picture, corresponds to a hexagonal orbit described by the period-6 resonance island at $`\eta =`$ 10%. Since the ray on this resonance island is totally reflected off the boundary, the emission can be caused only by the evanescent leakage at the corners of the hexagon, resulting in the observed emission angles. Although at $`\eta =`$ 14% this hexagonal orbit loses its stability completely in the ray optics picture, it can survive as a scarred mode with well-defined mode spacing in the spectrum and with emission directionality as seen in our experiment.

In summary, we investigated the lasing characteristics of asymmetrically deformed liquid jet and observed mode-order-dependent $`Q`$ spoiling of MDR modes. We could clearly identify persistent lasing modes with emission directionality for large deformation ($`\eta >`$ 12%) beyond which the ray optics model does not allow any resonance modes. Our results can be explained by the scar, the wave natures of the unstable periodic orbits in chaotic ray dynamics. On practical side, the present work provides a foundation for $`Q`$-tailoring and optimal deformation of ultrahigh-$`Q`$ microcavities for stronger and more directional light-emitting optoelectronic devices.

This work is supported by Creative Research Initiatives of the Korean Ministry of Science and Technology.


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# The relationship between the X-ray variability and the central black hole mass

## 1 Introduction

X-ray variability has long been extensively studied for Active Galactic Nuclei (AGN) (see Mushotzky, Done & Pounds \[Mushotzky, Done & Pounds 1993\] and references therein ). In general, the X-ray flux from AGNs exhibits not only long-term variability, but also very rapid variability on time-scales of less than thousands of seconds. This short time-scale variability indicates that X-ray emission most likely originates in the innermost regions of an AGN, and thus can help unravel the basic parameters of the central engine of AGNs ( e.g. mass, accretion rate, geometry and radiation mechanisms).

Previous X-ray observations have revealed that the source flux doubling time-scale is significantly correlated with luminosity \[Barr & Mushotzky 1986\]. Using the long time uninterrupted observations of EXOSAT, Lawrence & Papadakis \[Lawrence & Papadakis 1993\] and Green, McHardy & Lehto \[Green, McHardy & Lehto 1993\] found that the power density spectra (hereafter PDS) of AGNs are consistent with a single form, but the amplitudes are strongly anti-correlated with the X-ray luminosities. These results have been confirmed by ASCA data. Nandra et al. \[Nandra et al. 1997\] first used the “excess variance” to quantify the X-ray variability of AGNs, and found a significant anti-correlation between X-ray variability and luminosity for an ASCA sample of AGNs with predominantly broad emission line objects. Turner et al. \[Turner et al. 1999\] and Leighly \[Leighly 1999\] further extended this investigation to the Seyfert 1 galaxies and QSOs with narrow lines (hereafter NLS1), and found that it introduces larger scatter into the established correlation between X-ray variability and luminosity. Moreover, Turner et al. \[Turner et al. 1999\] found a significant correlation between hard X-ray variability and FWHM of H$`\beta `$, and this introduces a connection between the X-ray variability and the “Eigenvector 1” parameters which is proposed to be related with the fundamental parameters of the central engine \[Boroson & Green 1992\].

Some possible origins of the correlation between the “excess variance” and the luminosity in X-ray band have been discussed by many authors \[Lawrence & Papadakis 1993, Bao & Abramowicz 1996, Nandra et al. 1997, Leighly 1999, Abrassart & Czerny 2000\]. The most obvious one might be that the correlation is related to the source size. One might expect that the characteristic time scales or the “excess variance” should scale or relate with the central black hole mass \[Edelson & Nandra 1999\]. However, the distribution of the other parameters (probably the inclination, the accretion rate and the absorption properties) in the sample can also make the correlation. In fact, Bao & Abramowicz \[Bao & Abramowicz 1996\] suggested that the X-ray variability is produced by bright-spots on a rotating accretion disk, and that the correlation is primarily a projection effect. In their model, X-ray variability was enhanced due to the increased relativistic effects with the change of inclination from a face-on to an edge-on disk. However, this model conflicts with the unified model of AGNs in which typical Seyfert 1 galaxies are observed close to face-on. Recently, Abrassart & Czerny \[Abrassart & Czerny 2000\] proposed an alternative explanation for the variability of AGNs based on a cloud model of accretion onto a black hole. The small random rearrangement of the cloud distribution can happen on time-scales on the order of $`10^210^6`$s and may lead to relatively high amplitude variability in X-ray based on the large mean covering factor. However, the number of the clouds and the mean covering factor may be determined by the accretion rate and the central black hole mass, and thus the X-ray variability may be related to some fundamental parameters of the central engine in this regime.

Due to the endeavors of the past decade, the pursuing of measuring the central black hole mass in the galaxies nuclei has resulted in fruitful achievements. First, the central massive dark objects$``$possibly the supermassive black hole$``$have been measured in the centre of some nearby galaxies based on high spatial resolution observations of stellar dynamics \[Kormendy & Richstone 1995, Magorrian et al. 1998\]. A tight correlation has been found between the central black hole mass and the stellar velocity dispersion which links the inner nuclei with the large scale galactic environment \[Ferrarese & Merritt 2000, Gebhardt et al. 2000a\]. Secondly, reverberation mapping data can give a reliable estimation of the central black hole mass in AGNs (Peterson & Wandel 1998; Wandel, Peterson & Malkan 1999, hereafter WPM; Kaspi et al. 2000, hereafter KSNMGJ), which cannot be determined by the stellar dynamics due to the bright nuclei. The interesting thing is that the relation between the mass of black hole and the bulge gravitational potential also exists in AGNs (Gebhardt et al. 2000b; Nelson 2000). This consistency may further support that the reveberation mapping method is reliable to determine the black hole mass as the stellar dynamics. All these measurements have somewhat distangled the fundamental parameters of the central engine, and allow us to study the relations between the “excess variance” and the fundamental parameters (e.g. the black hole mass and the accretion rate) , and thus shed new light on our understanding of the central engine.

In this paper, we investigate the links between the “excess variance” and the fundamental parameters of the central engine, i.e. the central black hole mass. The sample and data reduction are presented in §2; the statistical analysis and results are presented in §3 and discussed in §4; and finally, the conclusions are summarized in §5.

## 2 Sample and Data Reduction

The masses of the central black holes for a bunch of Seyferts and QSOs have been measured using reverberation mapping data (WPM, Ho 1998, and KSNMJG), based on the assumption that the line-emission material is gravitationally bound and hence has a near-Keplerian velocity dispersion. This assumption is supported by the recent investigation on the Seyfert 1 galaxy NGC5548 which demonstrates that the kinematics of the broad line region is Keplerian \[Peterson & Wandel 1999\]. There are two kinds of methods to estimate a typical velocity and hence the central black hole mass: one is to measure the Full Width at Half Maximum (FWHM) of each line in all spectra and calculate the mean FWHM, the other uses the the rms spectrum to compute the FWHM of the lines (WMP and KSNMJG); the Virial mass is then determined to be $`M_{\mathrm{bh}}`$(mean) or/and $`M_{\mathrm{bh}}`$(rms) using FWHM(mean) or/and FWHM(rms) together with the time lags of the lines corresponding to the variance of the ionizing continuum (see WPM and KSNMJG for details).

We searched in the public ASCA archive up to Oct. 1999 for the sample objects of KSNMJG and Ho \[Ho 1998\] (the objects in WPM sample are included in the KSNMJG sample), of which the masses of the central black holes have been measured using the reverberation data, and found that 24 objects have been observed by ASCA. Except two objects, PG1411+442 and PG1700+518, which cannot meet the criteria to do the timing analysis (see the following data processing procedures), all the others are listed in table 1 with the measured Virial reverberation mass (both $`M_{\mathrm{bh}}`$(mean) and $`M_{\mathrm{bh}}`$(rms); KSNMJG and Ho 1998).

For consistent with the former investigations, we adopted the same method used by Nandra et al. \[Nandra et al. 1997\] and Turner et al. \[Turner et al. 1999\] to do the timing analysis and extract the “excess variance” as follows. We used a 256-second time bin for the light curve. We combined the SIS0 and SIS1 data to increase the signal-to-noise ratio and required all time bins to be at least 99% exposed. We required that the time series in our analysis have at least 20 counts per bin and at least 20 bins in the final light curve. The background was not subtracted from the light curves since it has been demonstrated by Turner et al. (1999) and Leighly (1999) that in practice the background is only a small fraction of the photons and it only has a small effects on the value of “excess variance” for light curves with SIS0+SIS1 counts rate greater than 0.5 counts per second. Even for the objects (PG0844+349, PG0953+415 and NGC4579) which have SIS0+SIS1 counts rate less than 0.5 counts per second in our sample, we found that the difference is not large. Finally, we calculated the normalized “excess variance”,

$$\sigma _{\mathrm{rms}}^2=\frac{1}{N\mu ^2}\underset{i=1}{\overset{N}{}}[(X_i\mu )^2\sigma _i^2],$$

where $`X_i`$ with error $`\sigma _i`$ is the count rates for the i points of the light curve with total N points, and $`\mu `$ is the mean value of $`X_i`$. The error on $`\sigma _{\mathrm{rms}}^2`$ is given by $`s_D/(\mu ^2\sqrt{N})`$, where

$$s_D^2=\frac{1}{N1}\underset{i=1}{\overset{N}{}}\{[(X_i\mu )^2\sigma _i^2]\sigma _{\mathrm{rms}}^2\mu ^2\}^2$$

which is only the statistical error. For 16 out of the objects in table 1, of which the “excess variance” for the combined data of two solid-state imaging spectrometers (SISs) have been measured by Turner et al. \[Turner et al. 1999\], we re-calculated the “excess variance” as a check and the values are almost the same as those tabulated in their paper. Therefore, in the present paper, we adopted the values from Turner et al. \[Turner et al. 1999\]. For the other six objects, the measured values are also listed in table 1. Note the “excess variance” for PG1211+143 is almost the same as that measured by Leighly (1999) which was measured by a slightly different method. In particular, there are multiple ASCA observations for 3C273, and the observations which can meet the criteria are listed in table 1.

We noticed that Almaini et al. \[Almaini et al. 2000\] introduced a more precise maximum likelihood estimator of the “excess variance”, which can be reduced to the form of Nandra et al. \[Nandra et al. 1997\] if the measurement errors are almost identical. All the points of any light curve in our sample have approximately the same measurement errors, and thus the maximum likelihood method should give almost an identical value of the “excess variance” with that given in table 1.

Ptak et al. \[Ptak et al. 1998\] measured the X-ray variability for a sample of LLAGNs and found that LLAGNs tend to show little or no significant short term variability. For five objects in their sample, M81, NGC3079, NGC4258, NGC4579 and NGC4594, the black holes are identified at the centre of the galaxies \[Kormendy & Richstone 1995, Miyoshi et al. 1995, Magorrian et al. 1998\]. In order to investigate the relations between $`\sigma _{\mathrm{rms}}^2`$ and the central black hole mass, we chose them as our sample objects and calculated $`\sigma _{\mathrm{rms}}^2`$ of the combined SISs data in 0.5-10keV band using the same criteria. Unfortunately, NGC3079 and NGC4594 do not meet the criteria described above. We threw these two objects out of our sample.111However, one may notice that in the above five objects, NGC3079 has the smallest central black hole with mass $`1.3\times 10^6M_{\mathrm{}}`$, while NGC4594 has the largest one with mass $`6.5\times 10^8M_{\mathrm{}}`$. Using the gas imaging spectrometers (GISs) 2-10keV data, Ptak et al. \[Ptak et al. 1998\] measured the “excess variance” for those objects. NGC3079 has the largest $`\sigma _{\mathrm{rms}}^2`$, while NGC4594 has a negative $`\sigma _{\mathrm{rms}}^2`$ which shows no significant variability. This is compatible with the relation between the “excess variance” and the black hole mass discussed in the following sections. The calculated values of $`\sigma _{\mathrm{rms}}^2`$ for the others are listed in table 2. Note the fact that the dominant soft components at 0.4-20keV band of LLAGNs, which are probably thermal and not associated with AGNs, may wash out the variability in hard power-law components \[Ptak et al. 1998\]. It means we may underestimate the “excess variability” for those LLAGNs.

## 3 Statistical Analysis and Results

Figure 1 show $`\sigma _{\mathrm{rms}}^2`$ as a function of the measured mass of the central black hole $`M_{\mathrm{bh}}`$. For those objects with the masses measured in two ways, $`M_{\mathrm{bh}}`$(rms) and $`M_{\mathrm{bh}}`$(mean) are used in Figure 1 A and B, respectively. There is clearly a trend that the objects with small central black holes exhibit large variabilities in both plots, although with a large amount of scatter. In fact, a very tight correlation could not be expected because there are considerable uncertainties in both the black hole mass determination and the $`\sigma _{\mathrm{rms}}^2`$ measurements. For example, the measured values of $`\sigma _{\mathrm{rms}}^2`$ are affected by a lot of factors, such as the length of the observations and the total time spanned of the observations, etc. (see Leighly 1999 for details); we may also underestimate $`\sigma _{\mathrm{rms}}^2`$ of LLAGNs using the SISs data in 0.5-10keV band since the thermal soft component LLAGNs in 0.5-2.0keV bandpass may “wash out” some variability. Moreover, significant changes are evidently observed in $`\sigma _{\mathrm{rms}}^2`$ among the X-ray observations of a single source, and we used multiple ASCA observations for several objects which were observed frequently. However, it is evident from Figure 1 that LLAGNs and Seyferts/QSOs all follow the same trend, although the luminosities of LLAGNs are much smaller than those of Seyferts and QSOs. If we consider the “wash out” fact for LLAGNs, the correlation should be tighter.

One may notice that NGC3227 deviates from the main trend in Figure 1. This object is unusual by virtue of its very flat soft X-ray spectrum which may be caused by a dusty warm absorber \[George et al. 1998, Komassa & Fink 1997\]. Probably its variability is enhanced by some changes in the absorber. In addition, Schinnerer, Eckart & Tacconi \[Schinnerer, Eckart & Tacconi 2000\] reported that the enclosed mass in the inner 25 pc of NGC3227 is about $`2\times 10^7M_{}`$ based on a detection of molecular gas at a distance from nucleus of only $`15`$ pc. Although this mass approximately agrees with the Virial mass of $`3.94.9\times 10^7M_{\mathrm{}}`$ measured by using reverberation mapping data with larger uncertainty, it may suggest that the mass of the central black hole is lower than the measured Virial mass. If the central black hole mass of NGC3227 is really lower than the estimated Virial mass (say, by a factor of 2), NGC3227 would join the main trend. Furthermore, we should caution that some systematic error may exist because the adopted masses are measured by different techniques for LLAGNs and Seyfert 1 galaxies/QSOs. This systematic error should not be very large since the measured masses by these two methods follow the same relation with the galaxies bulge potential \[Gebhardt et al. 2000b, Nelson 2000\], and the trend still remains even if we exclude those points for LLAGNs in Figure 1.

In Figure 1, the trend seems to be the case that there is a linear relationship, $`\sigma _{\mathrm{rms}}^2M_{\mathrm{bh}}^1`$. As we can see, it can be represented by a line $`\mathrm{log}\sigma _{\mathrm{rms}}^2=4.75\mathrm{log}(M_{\mathrm{bh}}/M_{})`$ in both Figure 1 A and B. All the objects are localized in the region between the lines $`\mathrm{log}\sigma _{\mathrm{rms}}^2=3.75\mathrm{log}(M_{\mathrm{bh}}/M_{})`$ and $`\mathrm{log}\sigma _{\mathrm{rms}}^2=5.75\mathrm{log}(M_{\mathrm{bh}}/M_{})`$ except NGC3227. More quantitatively, a Spearman rank test gives the correlation coefficients of -0.70 and -0.65 for the points in Figure 1 A and B, respectively; and rejects the possibility that $`\sigma _{\mathrm{rms}}^2`$ and $`M_{\mathrm{bh}}`$ are uncorrelated at $`>`$99.9% confidence. The robust nature of a rank test means that the significance of this correlation does not depend on the outlying point NGC3227. If we include NGC3227 in the test, the corresponding correlation coefficient are -0.68 and -0.64 with almost the same confidence for the points in Figure 1 A and B, respectively.

## 4 Discussions

In the present paper, we found that the “excess variance” is significantly anti-correlated with the central black hole mass for a combined sample of Seyfert 1 galaxies, QSOs and LLAGNs. The most plausible explanation is that the “excess variance” is caused by some global coherent changes in the X-ray emitting region, and this region scales with the size of black hole. The light curves are known to be characterized by a steep power-law PDS ($`P(f)f^\alpha `$, where $`\alpha 1.52`$) in some AGNs, such as NGC4051, NGC3516, NGC5548 and MCG-6-30-15 \[Lawrence & Papadakis 1993, Nowak & Chiang 2000\]. Assuming self similar scaling and hence a direct connection between time scales and the size of sources, the observed “excess variance” can be related to the size of the central black hole as $`\sigma _{\mathrm{rms}}^2=_{f_1}^{f_2}P(f)𝑑ff_1^{1\alpha }R^{1\alpha }M_{\mathrm{bh}}^{1\alpha }`$, where $`f_1f_2`$ and $`\alpha 1`$. One can readily get the observed correlation $`\sigma _{\mathrm{rms}}^2M_{\mathrm{bh}}^1`$ illustrated in Figure 1 by assuming $`\alpha 2`$. This fundamental relationship can self-consistently explain the previous finding of the relationship between $`\sigma _{\mathrm{rms}}^2`$ and luminosity, which has been proposed by many authors \[Nandra et al. 1997, Turner et al. 1999, Leighly 1999, Almaini et al. 2000\].

Recently, some investigations have been performed on the relationship between $`\sigma _{\mathrm{rms}}^2`$ and luminosity for a sample of LLAGNs \[Ptak et al. 1998\] and a deep flux limited sample of QSOs selected from deep ROSAT survey \[Almaini et al. 2000\], which greatly extend the luminosity range and redshift range. Ptak et al. \[Ptak et al. 1998\] found that LLAGNs tend to show little or no significant short term variability, and there is a break from the trend of increased variability in Seyfert 1 galaxies with decreased luminosity. They proposed that this is due to the lower accretion rates in LLAGNs. They argued that this results in a larger characteristic size of the X-ray emission region in LLAGNs than in Seyfert 1 galaxies because the lower accretion rate is probably causing the accretion flow to be advection-dominated. However, most of the X-ray emission should originate in an inner volume probably with a radius less than 10$`R_{\mathrm{Sch}}`$ \[Ptak et al. 1998\], which is similar to the typical X-ray emission region size ($`10R_{\mathrm{Sch}}`$) of a normal Seyfert 1 galaxies. If the X-ray variability is caused by some global coherent oscillation for both LLAGNs and normal Seyfert 1 galaxies, then similar variability should be observed in both systems with similar black holes. Indeed, those LLAGNs and AGNs follow the same trend in Figure 1, though LLAGNs have much lower luminosity at a given mass of the central black hole. (However, we should keep in mind that the variability of LLAGNs is possibly fundamentally different from that of normal AGNs.) It can be predicted that many nearby LLAGNs should show little or no significant short term variability because they may harbor “dead” QSOs with larger black holes. This prediction is compatible with the fact that many objects in Ptak et al. \[Ptak et al. 1998\] sample show little or no significant short term variability.

Almaini et al. \[Almaini et al. 2000\] found that the mean variability of QSOs in a ROSAT sample declines sharply with luminosity as seen in local AGNs, but with an upturn for the most powerful sources. They argued that this is caused by evolution based on the tentative evidence that the high redshift QSOs ($`z>0.5`$) do not show the anti-correlation between variability and luminosity as seen in local AGNs. Based on our findings of the direct relation between the variability and the mass of central black hole, a tentative interpretation is that the high redshift QSOs is powered by a less massive black hole and is accreting more efficiently than local AGNs at a given luminosity.

It can be seen in Figure 1 that the several NLS1s (NGC4051, MARK335 and PG1211+143) also follow the same trend with broad line objects. Turner et al. \[Turner et al. 1999\] and Leighly \[Leighly 1999\] found that NLS1s have enhanced excess variability at a give luminosity. A simple explanation is that NLS1s have relatively small black holes and enhanced accretion rates. Then the strong correlation between $`\sigma _{\mathrm{rms}}^2`$ and the FWHM of H$`\beta `$ can be consistently explained \[Turner et al. 1999\]. Furthermore, Mathur \[Mathur 2000\] recently argued that NLS1s might be the Seyfert galaxies and QSOs at an early stage of evolution and consequently have small black holes at a given luminosity. He pointed out that they may be low redshift analogues of the high redshift QSOs. This is consistent with the observed fact that the high redshift QSOs have more variability than local AGNs at a given luminosity \[Almaini et al. 2000\]. If the relationship between the variability and the mass of the central black hole is really correct, it is intriguing that a systematic variability study for a large sample (covering a large luminosity and redshift range) can give some information about the accretion history of black holes and some constraints on the evolution scenario of QSOs which has been debated for a long time.

It should be cautioned that the “excess variance” of the NLS1s in our sample is consistent with that of broad line objects rather than the NLS1s on the plot of $`\sigma _{\mathrm{rms}}^2`$ versus the luminosity (see Figure 8 in Leighly 1999). One may ask about the other NLS1s. We noticed that MCG-6-30-15 is also a NLS1 with a 1700km s-1 FWHM of H$`\beta `$ \[Turner et al. 1999\], and it does show enhanced excess variability on the plot of $`\sigma _{\mathrm{rms}}^2`$ versus luminosity (see the Figure 1 in Turner et al. 1999). Nowak & Chiang \[Nowak & Chiang 2000\] recently studied its PDS, and found that the PDS is flat from approximately $`10^610^5`$Hz, and then steepens into a power law $`f^\alpha `$ with $`\alpha 1`$ and further steepens to $`\alpha 2`$ between $`10^410^3`$Hz. Both the PDS shape and rms amplitude are comparable to what has been observed in NGC5548 and CygX-1, though with break frequencies differing by a factor of $`10^2`$ and $`10^4`$. They pointed out that the break frequency may indicate a central black hole mass as low as $`10^6`$M. The monochromatic luminosity at 5100Åof this object can be approximately estimated to be $`8\times 10^{42}`$ergs s-1 \[Reynolds et al. 1997\], and then its Virial mass can be determined by $`M=1.464\times 10^5(R_{\mathrm{BLR}}/\mathrm{lt}\mathrm{days})(v_{\mathrm{FWHM}}/10^3\mathrm{km}\mathrm{s}^1)^2M_{\mathrm{}}2\times 10^6M_{\mathrm{}}`$, by using the empirical law $`R_{\mathrm{BLR}}=32.9_{1.9}^{+2.0}(\lambda L_\lambda (5100\AA )/10^{44}\mathrm{ergs}\mathrm{s}^1)^{0.700\pm 0.023}\mathrm{lt}\mathrm{days}`$ to estimate the location of broad line region $`R_{\mathrm{BLR}}`$ (KSNMJG). It gives a consistent central black hole mass with the one given by Nowak & Chiang \[Nowak & Chiang 2000\]. Furthermore, this value is also consistent with the one given by Reynolds et al. \[Reynolds et al. 1995\] based on the time scale arguments the 0.5-10keV flux increased by a factor of 1.5 over 100 seconds. We plotted this object in Figure 1, and found that it consistently follows the same trend. Based on above discussion, it is possible true that NLS1s show enhanced excess variation because they harbor smaller central black hole than normal AGNs. However, further systematic investigations are needed to confirm the above interpretation.

Some other models were also proposed to explain the trend of decreasing variability with increasing luminosity. One of them is the multiple independent hot spot model: the variability is caused by independent flaring events, and more luminous systems simply have more flaring regions and hence smaller $`\sigma _{\mathrm{rms}}^2`$. It cannot be simply ruled out since it is plausible that a physical larger emission region will give rise to a greater number of flares \[Almaini et al. 2000\]. However, it is suspected that the flaring mechanism is the same for both the objects with very lower $`\dot{m}`$ and those with higher $`\dot{m}`$. In our sample, $`\dot{m}`$ must have a broad distribution: the LLAGNs accrete material at a very lower rate and the luminous QSOs may accrete material at high rate. Probably the X-ray emission mechanism for LLAGNs is different from normal Seyfert 1 galaxies and QSOs. For example, the X-ray may be emitted in an inner hot ADAF for LLAGNs, such as M81, NGC4258 and NGC4579 \[Gammie, Narayan & Blandford 1999, Quataert et al. 1999\], while it is possibly emitted from a corona for normal Seyfert galaxies and QSOs. Another possibility is a toy model of obscurational variability in AGNs, which can also give a relationship between $`\sigma _{\mathrm{rms}}^2`$ and the size of central black hole, but in a more complicated way and requiring fine tuning of several parameters, such as the covering factor, the number of the clouds, etc. (see Abrassart & Czerny 2000 for details).

The X-ray spectra of radio-loud objects are generally flatter than those of radio-quiet objects. It is believed that the X-ray is emitted in the jet rather than the disk-corona for radio-loud objects. So, the X-ray variability should be enhanced by relativistic effects. Three radio-loud objects, 3C120, 3C390.3 and 3C373, are included in our sample. However, they do not show significantly enhanced excess variability as shown in Figure 1. This may be caused by that those objects have high inclinations of the disk. Indeed, the best fit of the multi-band spectra of 3C273 give a high inclination of about $`60^{}`$ \[Kriss et al. 1999\].

There are astrophysical reasons to relate the short-time X-ray variability in AGNs with the accretion rate. For example, high variability can be introduced by some increased instability in high accretion rate objects. However, there are still no reliable estimation for the accretion rate of AGNs. For example, the accretion rate of NGC4258, one of the best studied object, is still in controversy. Its estimated values differ more than one order of magnitude \[Neufeld & Maloney 1995, Gammie, Narayan & Blandford 1999\]. There are separate large amplitude flares in the light curves of many objects, especially in some NLS1 possibly with high accretion rates; what’s more, there exists some flare events in the light curves of some NLS1s (e.g. PKS0558-504) which require a very large radiative efficiency (Gliozzi et al. 2000 and references therein). Therefore, the short-time X-ray variability may be more complicated than expected, and it may also depend on some other parameters. A solid conclusion could be drawn by the current broad band X-ray mission like Chandra and XMM-Newton.

## 5 Conclusions

To summarize, we have found a significant anti-correlation between the “excess variance” in X-ray band and the central black hole mass for a composite sample of Seyfert 1 galaxies, QSOs and LLAGNs. Some simple global coherent variations in the X-ray emission region, which scales with the size of the central black hole, can lead to such a relation. Based on our finding, the fact that NLS1 and high redshift QSOs show enhanced excess X-ray variability than broad line local AGNs at a given luminosity can be explained by that they harbor smaller black holes than the normal local AGNs. These results highlight the significance of pursuing a large-sample X-ray variability investigation, which can shed light into the physical mechanism of AGNs and its evolution.

## 6 Acknowledgments

We thank an anonymous referee for helpful comments and suggestions and Dr S. P. Oh for a careful reading of the manuscript. YL acknowledges the hospitality of the Department of Astrophysical Sciences, Princeton University. This research has made use of data obtained through the High Energy Astrophysics Science Archive Research Center Online Service, provided by the NASA/Goddard Space Flight Center.


text:
# Theory of combined exciton-cyclotron resonance in a two-dimensional electron gas: The strong magnetic field regime

## Abstract

I develop a theory of combined exciton-cyclotron resonance (ExCR) in a low-density two-dimensional electron gas in high magnetic fields. In the presence of excess electrons an incident photon creates an exciton and simultaneously excites one electron to higher-lying Landau levels. I derive exact ExCR selection rules that follow from the existing dynamical symmetries, magnetic translations and rotations about the magnetic field axis. The nature of the final states in ExCR is elucidated. The relation between ExCR and shake-up processes is discussed. The double-peak ExCR structure for transitions to the first electron Landau level is predicted.

Optical manifestations of many-body effects in low-dimensional electron-hole ($`e`$$`h`$) systems in magnetic fields have been the focus of many experimental and theoretical studies during the past decade. Recently, such objects as, e.g., artificial atoms in quantum dots and negatively charged excitons $`X^{}`$ in quantum wells have been under intense scrutiny.  The surprising apparent stability of the $`X^{}`$ (which in the dilute limit is a weakly bound state  of two electrons and one hole) in the presence of excess electrons in strong magnetic fields, and the relation of this stability to a many-body collective response have been actively discussed.  Another interesting manifestation of many-body effects are shake-up processes  in the photoluminescence of a two-dimensional electron gas (2DEG): After the recombination of the $`e`$$`h`$ pair, one electron is excited to one of the higher Landau levels (LL’s). A closely related phenomenon, combined exciton-cyclotron resonance (ExCR) also has been identified  in low-density 2DEG systems: Here, an incident photon creates an exciton and simultaneously excites one electron to higher LL’s. These phenomena and the relation between them remain only partially understood.  A theory of ExCR has been developed  for weak magnetic fields, when the magnetic length $`l_B=(\mathrm{}c/eB)^{1/2}`$ is much larger than the exciton Bohr radius $`a_B=ϵ\mathrm{}^2/me^2`$: $`l_Ba_B`$. The energy positions of the ExCR spectra were obtained  from an expansion in the unbound “exciton+electron” states. The Coulomb interactions were taken into account phenomenologically as two-particle $`e`$$`h`$ excitonic corrections to the transition matrix elements. In addition, the following assumptions  were made: (i) a strictly-2D system, (ii) background electrons in the lowest spin-polarized $`n=0`$$``$ LL with spins oriented parallel to the field, (iii) low electron density $`n_e`$, i.e., $`n_ea_B^21`$.

In this work, I develop the theory of ExCR for the physically interesting regime of strong magnetic fields, $`l_Ba_B`$. Otherwise, I adopt essentially the same assumptions (i) — (iii), as in Ref. . Note that in the high-$`B`$ limit, the characteristic length of the problem is $`l_B`$ rather than $`a_B`$, and condition (iii) can be formulated in terms of the filling factor, as $`\nu _e=2\pi l_B^2n_e1`$. In the limit of low electron density, ExCR can be considered  to be a three-particle resonance involving a charged system of two electrons and one hole, $`2e`$$`h`$, in the final state. Importantly, there is a coupling of the center-of-mass and internal motions for charged $`e`$$`h`$ complexes in magnetic fields.  In order to describe the high-field ExCR, I obtain the complete spectra of the $`2e`$$`h`$ eigenstates in higher LL’s with a consistent treatment of the Coulomb correlations. I exploit a recently developed scheme  for charged $`e`$$`h`$ complexes in magnetic fields in which one degree of freedom is separated while all existing dynamical symmetries, rotations about the $`𝐁`$ axis and magnetic translations, are preserved. This allows one to establish exact ExCR selection rules that are applicable in arbitrary magnetic fields, to derive the ExCR oscillator strengths, and to establish the heretofore missing relation between ExCR and shake-up processes in the dilute limit.

The Hamiltonian describing the 2D $`2e`$$`h`$ state in a perpendicular magnetic field $`𝐁=(0,0,B)`$ is given by

$$H=\underset{i=1,2}{}\frac{\widehat{𝝅}_{ei}^2}{2m_e}+\frac{\widehat{𝝅}_h^2}{2m_h}\underset{i=1,2}{}\frac{e^2}{ϵ|𝐫_i𝐫_h|}+\frac{e^2}{ϵ|𝐫_1𝐫_2|},$$
(1)
where $`\widehat{𝝅}_j=i\mathrm{}\mathbf{}_j\frac{e_j}{c}𝐀(𝐫_j)`$ are kinematic momentum operators and the symmetric gauge $`𝐀=\frac{1}{2}𝐁\times 𝐫`$ is used; a weak exchange $`e`$$`h`$ interaction, small central-cell corrections to the Coulomb potential, and the crystal anisotropy are not relevant for the present study and are neglected. The exact eigenstates of (1) form families of degenerate states; each family is labeled by the index $`\nu `$ that plays a role of the principal quantum number and can be discrete (bound states) or continuous (unbound states forming a continuum).  There is a macroscopic number of degenerate states in each family labeled by the discrete oscillator quantum number $`k=0,1,\mathrm{}`$. This quantum number is associated with magnetic translations  and physically describes the center-of-rotation of the charged complex in $`B`$. Each family starts with its Parent State (PS) $`|\mathrm{\Psi }_{k=0M_zS_eS_h\nu }`$ that has $`k=0`$ and the largest (for the total charge $`Q<0`$) possible in the family value of the total angular momentum projection $`M_z`$. Degenerate daughter states $`|\mathrm{\Psi }_{kM_zkS_eS_h\nu }`$ can be constructed iteratively  out of the PS. $`S_e`$ denotes the total spin of two electrons, either $`S_e=0`$ (singlet states) or $`S_e=1`$ (triplet states); $`S_h`$ is the spin state of the hole. Non-interacting electrons (or holes) in $`B`$ can also be classified according to this scheme. The corresponding $`e`$\- and $`h`$\- single-particle wave functions $`\varphi _{nm}^{(e)}(𝐫)=\varphi _{nm}^{(h)}(𝐫)`$ have the factored form and are well-known in the theory of the Fractional Quantum Hall Effect; $`n`$ is the LL quantum number, which determines the energy $`\mathrm{}\omega _{\mathrm{ce}(\mathrm{h})}(n+\frac{1}{2})`$ with $`\omega _{\mathrm{ce}(\mathrm{h})}=eB/m_{\mathrm{e}(\mathrm{h})}c`$, and $`m=0,1,\mathrm{}`$ is the intra-LL oscillator quantum number, the single-particle version of $`k`$. The angular momentum projections are $`m_{\mathrm{ze}}=m_{\mathrm{zh}}=nm`$. In the zero LL

$$\varphi _{0m}^{(e)}(𝐫)=\frac{1}{\sqrt{2\pi l_B^2m!}}\left(\frac{z^{}}{\sqrt{2}l_B}\right)^m\mathrm{exp}\left(\frac{𝐫^2}{4l_B^2}\right),$$
(2)
where $`z^{}=xiy`$.

Let us derive the optical selection rules for ExCR. Interband transitions with $`e`$$`h`$ pair creation can be described by the luminescence operator $`\widehat{}_{\mathrm{PL}}=p_{\mathrm{cv}}𝑑𝐫\widehat{\mathrm{\Psi }}_e^{}(𝐫)\widehat{\mathrm{\Psi }}_h^{}(𝐫)`$, where $`p_{\mathrm{cv}}`$ is the interband momentum matrix element. Consider the creation of the $`e`$$`h`$ pair in the presence of the low-density 2DEG in the $`n`$-th LL (see Fig. 1). Taking into account only the three-particle correlations in the final state, the dipole transition matrix element is

$$D(\nu )=\mathrm{\Psi }_{kM_zkS_eS_h\nu }|\widehat{}_{\mathrm{PL}}|\varphi _{nm}^{(e)}.$$
(3)
The oscillator quantum number is conserved in dipole transitions: $`m=k`$. Physically this means that the centers-of-rotation of charged complexes in the initial and final states must coincide. Due to the change of the Bloch wave functions, the usual selection rule $`\mathrm{\Delta }M_z=0`$ holds for the envelope functions, thus, $`m_{\mathrm{ze}}=nm=M_zk`$. The combination of the two selection rules leads to $`D(\nu )\delta _{n,M_z}`$, where $`M_z`$ is the angular momentum projection of the PS in the $`\nu `$-th family. Therefore, in the ExCR processes involving electrons from the $`n`$-th LL, the achievable final $`2e`$$`h`$ states must have $`M_z=n`$ and may belong to different final LL’s. If the 2DEG is spin-up $``$ polarized, the photon of $`\sigma ^+`$ ($`\sigma ^{}`$) circular polarization produces the singlet (triplet) final states (see Fig. 1).

It is illuminating to compare the ExCR processes and photoluminescence (PL) of negatively charged excitons, $`X^{}e_n^{}+\mathrm{𝑝ℎ𝑜𝑡𝑜𝑛}`$, in which the electron is left in the $`n`$-th LL in the final state. Such processes are described by the transition matrix element $`D(\nu )^{}=\varphi _{nm}^{(e)}|\widehat{}_{\mathrm{PL}}^{}|\mathrm{\Psi }_{kM_zkS_eS_h\nu }`$ and can be considered as the inverse of ExCR. The exact selection rule $`D(\nu )^{}\delta _{M_z,n}`$ shows that the $`X^{}`$ PL transition is only possible when the electron is left in a single and specific LL with the number $`n=M_z`$. Therefore, contrary to ExCR, no various final LL’s are achievable in the PL from any given $`X^{}`$ state. In this sense, the shake-up processes, having as the final states various LL’s $`n=1,2,\mathrm{}`$ must be prohibited in the PL of the isolated $`X^{}`$ in a translationally invariant system in $`B`$.

Below I study ExCR from the zero spin-polarized $`n=0`$$``$ LL to the first electron LL in high magnetic fields

$$\mathrm{}\omega _{\mathrm{ce}},\mathrm{}\omega _{\mathrm{ch}}E_0=\sqrt{\frac{\pi }{2}}\frac{e^2}{ϵl_B}.$$
(4)
The $`2e`$$`h`$ states can be obtained in this regime as an expansion in LL’s. The complete orthonormal basis compatible with both axial and translational symmetries has been constructed in Ref.  and will be denoted here as

$$|n_Rn_rn_h;kml.$$
(5)
The conserved oscillator quantum number is fixed and equals $`k`$ in (5) and $`M_z=n_R+n_rn_hkm+l`$; $`n_h`$ is the hole LL number, $`n_r`$ and $`n_R`$ are the LL numbers of the electron relative and center-of-mass motions, respectively (see Ref.  for details). The permutational symmetry requires that $`n_rm`$ should be even (odd) for $`S_e=0`$ ($`S_e=1`$). Fixing $`k`$ in (5) amounts to summing the infinite number of $`e`$\- and $`h`$\- states in zero LL’s. As an example, the state $`|\stackrel{~}{0}=|000;000`$ — the new vacuum — has the form

$`𝐫_1𝐫_2𝐫_h|\stackrel{~}{0}`$ $`=`$ $`\mathrm{\Phi }_0(𝐫_1,𝐫_2;𝐫_h)={\displaystyle \frac{1}{\sqrt{2}(2\pi l_B^2)^{3/2}}}`$ (6)
$`\times `$ $`\mathrm{exp}\left({\displaystyle \frac{𝐫_1^2+𝐫_2^2+𝐫_h^2(z_1^{}+z_2^{})z_h}{4l_B^2}}\right)`$ (7)
and is a coherent  $`e`$$`h`$ state \[cf. Eq. (2)\]. In what follows I consider only the PS’s $`|\mathrm{\Psi }_{M_zs(t)\nu }`$, where the quantum numbers $`k=0`$ and $`S_h`$ are omitted for brevity and $`s`$ ($`t`$) denotes the singlet $`S_e=0`$ (triplet $`S_e=1`$) electron spin state.

Neglecting mixing between LL’s (the high-field limit), the triplet $`2e`$$`h`$ states in the first electron and zero hole LL, $`|\mathrm{\Psi }_{M_zt\nu }^{(10)}`$, can be obtained as the expansion

$`|\mathrm{\Psi }_{M_zt\nu }^{(10)}`$ $`=`$ $`{\displaystyle \underset{l=0}{\overset{\mathrm{}}{}}}{\displaystyle \underset{m=0}{\overset{\mathrm{}}{}}}\alpha _{M_zt\nu }(2m,l)|010;\mathrm{0\hspace{0.17em}2}ml`$ (8)
$`+`$ $`{\displaystyle \underset{l=0}{\overset{\mathrm{}}{}}}{\displaystyle \underset{m=0}{\overset{\mathrm{}}{}}}\beta _{M_zt\nu }(2m+1,l)|100;\mathrm{0\hspace{0.17em}2}m+1l,`$ (9)
where expansion coefficients $`\alpha _{M_zt\nu }(2m,l)\delta _{M_z,l+12m}`$ and $`\beta _{M_zt\nu }(2m+1,l)\delta _{M_z,l2m}`$. The Coulomb matrix elements of the Hamiltonian (1) are calculated analytically and the eigenspectra are obtained by numerical diagonalization of finite matrices of order $`25\times 10^2`$. Such finite-size calculations provide very high accuracy for bound $`X^{}`$ states and are also capable of reproducing the structure of the three-particle continuum.  The singlet states $`|\mathrm{\Psi }_{M_zs\nu }^{(10)}`$ are obtained by using a similar procedure.

The calculated triplet $`2e`$$`h`$ eigenspectra are presented in Fig. 2. Filled dots above free LL’s show positions of the excited bound three-particle states, denoted as $`(2e)`$$`h`$. These states originate from the excited states of two electrons that are bound in 2D because of the confining effect of the magnetic field. Bound $`(2e)`$$`h`$ states appear in the spectrum for relatively large values of $`M_z`$, when the hole can be at a sufficiently large distance from the two electrons. There is also exactly one low-lying triplet bound state — the negatively charged magnetoexciton (MX) $`X_{t10}^{}`$ that has $`M_z=1`$ and binding energy $`0.086E_0`$. The shaded area of width $`E_0`$ in Fig. 2 corresponds to the three-particle continuum formed by the neutral MX $`X_{00}`$ ($`e`$ and $`h`$ in their zero LL’s) with the second electron in a scattering state in the first LL. The hatched area corresponds to the second overlapping band formed by the states of the neutral MX $`X_{10}`$ ($`e`$ in the first and $`h`$ in the zero LL) with the second electron in a scattering state in the zero LL. The lower continuum edge lies at the $`X_{10}`$ ground state energy $`0.574E_0`$, which, for the isolated MX, is achieved at a finite center-of-mass momentum $`|𝐊|l_B1.19`$.  As a result, the density of $`X_{10}`$ states has at this energy an inverse square-root van Hove singularity in 2D. The continuum of the singlet $`2e`$$`h`$ states has qualitatively the same structure; there are also bound singlet $`(2e)`$$`h`$ states above free LL’s (not shown). There are, however, no low-lying bound singlet $`X_{s10}^{}`$ states.

Due to the selection rule $`D(\nu )\delta _{n,M_z}`$, the $`2e`$$`h`$ states with $`M_z=0`$ are active in the ExCR transitions from the $`n=0`$ LL. As a result, the ExCR transition $`e_0^{}+\mathrm{𝑝ℎ𝑜𝑡𝑜𝑛}X_{t10}^{}`$ to the bound negatively charged triplet MX is prohibited. ExCR transitions to the bound excited triplet and singlet $`(2e)`$$`h`$ states are also prohibited: all these states have large $`M_z>0`$. Therefore, the ExCR transitions from zero to the first electron LL can only go to the continuum.

All ExCR transitions are only due to LL mixing. In order to calculate the ExCR dipole transition matrix elements, I go beyond the high-field limit and admix to (8) the triplet $`2e`$$`h`$ states in zero LL’s $`_{l=0}^{\mathrm{}}_{m=0}^{\mathrm{}}\gamma _{M_zt\nu }(2m+1,l)|000;\mathrm{0\hspace{0.17em}2}m+1l`$; expansion coefficients $`\gamma _{M_zt\nu }(2m+1,l)\delta _{M_z,l2m1}`$ and $`\gamma _{M_zt\nu }E_0/\mathrm{}\omega _{\mathrm{ce}}l_B/a_B`$. The coordinate representation has the form

$`\mathrm{\Phi }_{ml}(𝐫_1,𝐫_2;𝐫_h)=𝐫_1𝐫_2𝐫_h|000;0ml`$ (10)
$`={\displaystyle \frac{1}{\sqrt{l!m!}}}\left({\displaystyle \frac{z_1^{}z_2^{}}{2l_B}}\right)^m\left({\displaystyle \frac{z_h}{2l_B}}\right)^l\mathrm{\Phi }_0(𝐫_1,𝐫_2;𝐫_h).`$ (11)
A similar procedure is used for the singlet $`|\mathrm{\Psi }_{M_zs\nu }^{(10)}`$ states. The dipole transition matrix element is given by

$`D_t(\nu )`$ $`=`$ $`\mathrm{\Psi }_{M_z=0t\nu }|\widehat{}_{\mathrm{PL}}|\varphi _{00}^{(e)}`$ (12)
$`=`$ $`p_{\mathrm{cv}}{\displaystyle \underset{m=0}{\overset{\mathrm{}}{}}}\gamma _{M_z=0t\nu }(2m+1,2m+1)𝒟_{2m+1},`$ (13)
$`𝒟_p`$ $``$ $`{\displaystyle 𝑑𝐫_1𝑑𝐫_2\mathrm{\Phi }_{pp}^{}(𝐫_1,𝐫_2;𝐫_2)\varphi _{00}^{(e)}(𝐫_1)}.`$ (14)
Using Eqs. (2), (7), and (11) and performing in (14) the transformation $`z_2^{}z_2^{}z_1^{}`$ in the complex $`(z_2,z_2^{})`$ plane, it can be shown that the overlap integral $`𝒟_p=(1)^p\sqrt{2}`$. The intensity of the ExCR transitions involving the $`2e`$$`h`$ states with eigenenergies $`E_\nu `$ is

$$I_{s(t)}^{\mathrm{ExCR}}(\omega )\nu _e\underset{\nu }{}|D_{s(t)}(\nu )|^2\delta (\mathrm{}\omega E_\nu ).$$
(15)
The calculated dipole matrix elements of transitions in two circular polarizations $`\sigma ^+`$ and $`\sigma ^{}`$ that terminate, respectively, in the continuum of final singlet $`|\mathrm{\Psi }_{M_z=0s\nu }^{(10)}`$ and triplet $`|\mathrm{\Psi }_{M_z=0t\nu }^{(10)}`$ states are shown in Fig. 3. These ExCR transitions require the extra photon energy $`\mathrm{}\omega _{\mathrm{ce}}`$ relative to the fundamental band-gap absorption $`E_{\mathrm{gap}}(B)`$ with final states in the $`n=0`$ LL. I neglect the initial and final state exchange self-energy corrections  $`\nu _eE_0E_0`$ that partly compensate each other. The low-energy ExCR peak in Fig. 3 corresponds to the transitions $`e_0^{}+\mathrm{𝑝ℎ𝑜𝑡𝑜𝑛}X_{00}+e_1^{}`$ to the lower edge of the continuum formed by the neutral $`1s`$ MX in zero LL, $`X_{00}`$, and the electron in a scattering state in the first LL. Such ExCR transitions have been theoretically identified and discussed in Ref.  in the low-$`B`$ limit.

Surprisingly, the present theory predicts in high fields a new strong feature — the second, higher-lying, peak in the ExCR. If this peak were simply due to the transitions $`e_0^{}+\mathrm{𝑝ℎ𝑜𝑡𝑜𝑛}X_{10}+e_0^{}`$ to a final state consisting of a $`2p^+`$ neutral MX $`X_{10}`$, which is dark in PL, and the electron in a scattering state, the ExCR transition would be extremely weak and proportional to the inverse area of the system. The second ExCR peak may be associated with a formation of a quasi-bound three-particle state (resonance) within the $`X_{10}+e_0^{}`$ continuum: The amplitude of finding all three particles in the same region of real space is large for a well-defined resonance, so that the overlap integral \[see Eqs. (12) and (14)\] is large too. The existence of the $`2e`$$`h`$ resonances is physically plausible because of the 2D van Hove singularity in the $`X_{10}`$ density of states. A well-developed Fano-resonance has been revealed recently  in the spectra of intraband internal $`X^{}`$ transitions, clear evidence supporting the existence of quasi-bound $`2e`$$`h`$ states. Note that the predicted double-peak structure in the interband ExCR transitions physically resembles the predicted  and observed  double-peak structure in the intraband internal transitions of charged MX’s $`X^{}`$. Although the initial states are different, both types of spectroscopies probe, in this case, the final states in the three-particle $`2e`$$`h`$ continuum: The ExCR final states, as well as the final states in the internal triplet $`X_t^{}`$ transitions, have $`M_z=0`$, while the final states in the internal singlet $`X_s^{}`$ transitions have $`M_z=1`$.  This suggests that the ExCR transitions to higher LL’s, may have multiple-peaks and complicated lineshapes because of more involved structures of the continua.

The intensity of the ExCR lower peak is larger in the $`\sigma ^{}`$

polarization (Fig. 3), which is consistent with experiment.  The present theory predicts that the intensity of the second ExCR peak will show the opposite dependence: It should be larger in the $`\sigma ^+`$ polarization. This polarization dependence is due to different $`e`$$`e`$ correlations in the final singlet ($`\sigma ^+`$ polarization) and triplet ($`\sigma ^{}`$ polarization) $`2e`$$`h`$ states: The oscillator strength is transferred to the higher lying peak when the final singlet $`2e`$$`h`$ states — characterized by a larger $`e`$$`e`$ repulsion — are involved. In agreement with Ref. , the present theory shows that (1) the ExCR peaks have intrinsic finite linewidths, in high fields $`0.15E_0`$ ($`2.6`$ meV at $`B10`$ T corresponding to Fig. 3), and have asymmetric lineshapes with high-energy tails; (2) the ExCR transitions are because of LL mixing and, therefore, ExCR is suppressed in strong fields as $`\nu _e|D|^2n_el_B^2(l_B/a_B)^2B^2`$.

In conclusion, a new magneto-optical phenomenon, ExCR transitions in low-density 2DEG systems,  has been considered theoretically for high magnetic fields. The developed formalism allows a consistent treatment of the final state $`e`$$`h`$ and $`e`$$`e`$ Coulomb interactions. The features of the high-field ExCR, in particular, the double-peak structure of the transitions to the first electron Landau level have been predicted.

I am grateful to B.D. McCombe and D.R. Yakovlev for useful discussions. This work was supported in part by a COBASE grant and a grant of Russian Basic Research Foundation.