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# Entangled-State Lithography: Tailoring any Pattern with a Single State

thanks: On leave from Department of Electronics, Royal Institute of Technology (KTH), Electrum 229, SE-164 40 Kista, Sweden

## Abstract

We demonstrate a systematic approach to Heisenberg-limited lithographic image formation using four-mode reciprocal binominal states. By controlling the exposure pattern with a simple bank of birefringent plates, any pixel pattern on a $`(N+1)\times (N+1)`$ grid, occupying a square with the side half a wavelength long, can be generated from a $`2N`$-photon state.

When two coherent plane waves of wavelength $`\lambda `$ are made to overlap, a striped intensity distribution with perfect sinusoidal modulation is formed. A simple application of the Rayleigh criterion shows then that the minimum resolvable feature size occurs at a spacing of $`\lambda /2`$, which is the best resolution that can be achieved classically and is usually known as the diffraction limit.

On the contrary, quantum fields allow the modulation period to be as small as $`\lambda /(2N)`$, where $`N`$ is the average number of photons of the two interfering modes. The origin of the sub-diffraction resolution can be envisioned as the photons clustering into quasi-particles with a de Broglie wavelength inversely proportional to the (relativistic) mass of the $`N`$-photon quasi-particle Jacobson . This is the basis of the so-called Heisenberg-limited interferometry, that has been experimentally demonstrated Rarity ; Trifonov ; Fonseca . In addition, the modulation pattern of two interfering quantum fields is, in general, not sinusoidal, but can take many shapes, a fact we shall exploit later.

In this respect, image formation can be seen as a multimode generalization of interferometry. Nowadays, it is recognized that for a variety of imaging techniques we can have a feature resolution that is ultimately limited not by diffraction, but by the quantum fluctuations of the light beams used in the experiments Fabre .

In all cases, the existence of the standard diffraction limit can be traced back to the fact that light is treated as a classical beam or, which is equivalent, as a stream of uncorrelated photons. It has been known for some time that entangled photon pairs show unusual resolving facts, but only very recently it has been proposed the use of entanglement to increase the resolution indefinitely, a fact that opened the possibility of performing quantum optical lithography Boto .

In this Letter we go one step further in this promising field and discuss the use of reciprocal binomial states instead of entangled number states. At first sight, this could be seen as a curiosity, but one must take into account that these states are the basis of the projection synthesis method Pegg  since they are the reference to be used in a beam splitter such that the photon counts at the two outputs lead to the experimental determination of the expectation value of any projector formed by the first $`N+1`$ number states. Therefore, they offer the capability of tailoring any desired pattern, as we shall show below.

A great advantage of our method is that only one entangled state needs to be generated. All other necessary states can be produced from the first by means of a small bank of phase plates with a prescribed birefringence. Moreover, it also works for any number of photons $`N`$ and offers a very intuitive and simple means of determining the exposure sequence to generate any pixellated pattern on a $`(N+1)\times (N+1)`$ grid, occupying a square with a half wavelength long side.

Our goal is to establish how we can create arbitrary 2D patterns on a suitable substrate. Suppose we have two counter-propagating beams 1 and 2, in some direction we shall denote as the axis $`X`$, that propagate at grazing incidence over a substrate of side $`\lambda /2`$ coated with lithographic resist (in the following we will refer to the resist as the film). In general, we have to take into account the mode shapes, but when restricted to a length $`\lambda `$ this problem does not arise, provided the coherence lengths of the wavepackets are much longer than the side of the film. In reality, this is a very lax requirement since it means that a wavepacket with a coherence length of, say, $`100\lambda `$ meets this criterion by far. In the orthogonal $`Y`$ direction we have two other beams 3 and 4, satisfying the same conditions. The square film is situated in the region where these four beams overlap.

If we restrict ourselves to consider $`N`$-photon states in the four modes, a quick combinatorial calculation gives that there are $`(N+1)(N+2)(N+3)/3!`$ such pure states. In principle, it would be possible to generate this number of distinct patterns (but due to the setup’s rotational symmetry, degeneracies would occur). However, different nonlinear Hamiltonians would be required to generate all the different patterns. In Ref. Boto  the lithographic film absorption is modeled by an $`N`$-photon absorption process. In this way, higher-order interference effects are naturally brought out. Unfortunately, the $`N`$-photon absorption cross section decreases very rapidly with increasing $`N`$ in all materials. However, to harness the de Broglie wavelength of $`N`$-photon wavepackets all the photons in the wavepacket must collectively interfere and, therefore, $`N`$-photon absorption processes seems be needed. In addition, for the quantum lithography process to make sense, the photosensitive “grains” in the film must be much smaller that the shortest de Broglie wavelength encountered in the exposure process. Therefore, from the point of view of a “grain”, the photon packets in the respective modes will be indistinguishable in spite of their different linear momenta. Consequently, the Hamiltonian governing the absorption can be written as

$$\widehat{H}(\widehat{a}_1^{}+\widehat{a}_2^{}+\widehat{a}_3^{}+\widehat{a}_4^{})^N(\widehat{a}_1+\widehat{a}_2+\widehat{a}_3+\widehat{a}_4)^N,$$
(1)
where $`\widehat{a}_i`$ is the annihilation operator of mode $`i`$.

For the moment, let us restrict the problem to one dimension along the axis $`X`$. According to Ref. Boto , the deposition rate in the substrate $`\mathrm{\Delta }_N`$ is then given by the expectation value of the operator $`e^{}{}_{}{}^{N}e_{}^{N}/N!`$, where $`e=(a_1+a_2)/\sqrt{2}`$. But, this is the action of a 50:50 beam splitter for modes 1 and 2, and inspired by the projection synthesis method, it is natural to use two-mode $`N`$-photon reciprocal binomial states Pegg

$$|\psi ^{(N)}=\frac{1}{\sqrt{𝒩}}\underset{n=0}{\overset{N}{}}\sqrt{n!(Nn)!}|n,Nn,$$
(2)
where $`|n,Nn=|n_1|Nn_2`$ and $`𝒩=_{n=0}^Nn!(Nn)!`$ is a normalization factor.

Since modes 1 and 2 impinge over the film in anti-parallel directions, the accumulated phase of mode 1 at a distance $`x/\lambda `$ from the left edge of the film will be

$$\widehat{U}=\mathrm{exp}(ik\widehat{n}_1\lambda x)=\mathrm{exp}(i2\pi x\widehat{n}_1),$$
(3)
where $`k=2\pi /\lambda `$ and $`\widehat{n}_1=\widehat{a}_1^{}\widehat{a}_1`$, while mode 2 will have accumulated the phase

$$\widehat{U}=\mathrm{exp}[ik\widehat{n}_2\lambda (1x)]=\mathrm{exp}[i2\pi (1x)\widehat{n}_2]$$
(4)
at the same location. Using these free-space unitary propagation operators, we find that at the location $`x`$, the state (2) is transformed into

$$|\psi _x^{(N)}=\frac{1}{\sqrt{𝒩}}\underset{n=0}{\overset{N}{}}e^{i2\pi x(2nN)}\sqrt{n!(Nn)!}|n,Nn.$$
(5)
Calculating the pattern deposition rate $`\mathrm{\Delta }_N`$ for the state $`|\psi _x^{(N)}`$, we find that

$$\mathrm{\Delta }_N\left|\underset{n=0}{\overset{N}{}}e^{i2\pi x(2nN)}\right|^2\frac{\mathrm{sin}^2[2(N+1)\pi x]}{(N+1)^2\mathrm{sin}^2(2\pi x)}.$$
(6)
We observe that $`\mathrm{\Delta }_N`$ has a highest oscillation period in $`x`$ of $`1/[2(N+1)]`$ and an overall periodicity of $`1/2`$, corresponding to the physical lengths $`\lambda /[2(N+1)]`$ and $`\lambda /2`$, respectively. The former is the shortest oscillation period possible using $`N`$-photon states Margolus .

Now assume that we translate the substrate a distance $`\lambda /[4(N+1)]`$ to the left, and that we phase-shift mode 1 by $`2\pi \mathrm{}/(N+1)`$ $`(\mathrm{}=1,2,\mathrm{},N+1)`$ relative to mode 2. We denote the ensuing state $`|\psi _x^{(N,\mathrm{})}`$. A simple way of doing this would be to let mode 1 and 2 be spatially and temporally degenerate modes, but with orthogonal polarizations, see Fig. 1. Insertion of phase plates with a birefringence corresponding to an optical path difference of $`\lambda \mathrm{}/(N+1)`$ and with their principal axes parallel to the polarization directions of the modes, would provide the needed relative phase shift. The deposition rate after these additional modifications are taken into account can readily be calculated to be

$$\mathrm{\Delta }_N\frac{\mathrm{sin}^2\{[2(N+1)x\mathrm{}+1/2]\pi \}}{(N+1)^2\mathrm{sin}^2\left[\left(2x\frac{\mathrm{}1/2}{N+1}\right)\pi \right]}.$$
(7)
Let us now examine the properties of the deposition rate function. The function has one peak, roughly $`1/[2(N+1)]`$ wide in units of $`\lambda `$, and for each successive state $`|\psi ^{(N,\mathrm{})}`$, where $`\mathrm{}=1,2,\mathrm{},N+1`$, the peak is displaced a distance $`1/[2(N+1)]`$ to the right. Hence, if we “pixellate” the substrate along the $`X`$ direction into $`N+1`$ pixels, each state will expose (or deposit) one pixel, with a negligible deposition rate outside the pixel. Note, in particular, that the deposition rate due to state $`|\psi _x^{(N,\mathrm{})}`$ at the center of pixel $`\mathrm{}_i`$ is identically zero for all states with $`\mathrm{}\mathrm{}_i`$. That is, the deposition penalty at the center of each pixel is identically zero, independent of which other pixels are exposed.

Assume now that we have a similar exposure apparatus along the $`Y`$ direction, i.e., a second synchronized generator of the state (2) in modes 3 and 4, followed by a bank of birefringent plates, a polarizing beam splitter, and rigid mirrors. The state at the point $`(x,y)`$ of the substrate would then be in a $`2N`$-photon four-mode product state $`|\psi _x^{(N,\mathrm{}_x)}|\psi _y^{(N,\mathrm{}_y)}`$, where $`\mathrm{}_y=1,2,\mathrm{},N+1`$ indicates the differential phase shift, in units of $`2\pi /(N+1)`$, between modes 3 and 4. The deposition rate is then given by

$$\mathrm{\Delta }_{2N}\left|\underset{m=0}{\overset{N}{}}\underset{n=0}{\overset{N}{}}e^{i2\pi (x\frac{\mathrm{}_x1/2}{N+1})(2mN)}e^{i2\pi (y\frac{\mathrm{}_y1/2}{N+1})(2nN)}\right|^2.$$
(8)
By virtue of being a product state, the deposition rate factors into two functions giving our final result

$`\mathrm{\Delta }_{2N}`$ $``$ $`{\displaystyle \frac{1}{(N+1)^4}}{\displaystyle \frac{\mathrm{sin}^2\{[2(N+1)x\mathrm{}_x+1/2]\pi \}}{\mathrm{sin}^2\left[\left(2x\frac{\mathrm{}_x1/2}{N+1}\right)\pi \right]}}`$ (9)
$`\times `$ $`{\displaystyle \frac{\mathrm{sin}^2\{[2(N+1)y\mathrm{}_y+1/2]\pi \}}{\mathrm{sin}^2\left[\left(y\frac{\mathrm{}_y1/2}{N+1}\right)\pi \right]}}.`$
The price we pay for preparing this $`2N`$-photon product state, rather than a more general state, is that we can only deposit $`(N+1)(N+1)`$ different patterns, instead of close to $`(2N+1)(2N+2)(2N+3)/3!`$. However, the patterns are essentially mutually exclusive, so by considering mixed two-mode reciprocal binomial states we can built any one of the $`2^{(N+1)^2}`$ possible different patterns.

In Fig. 2 we have simulated the deposition of a serpentine pattern exposed across the sample. The pixels $`(2,1)`$, $`(2,2)`$, $`(2,3)`$, $`(2,4)`$, $`(3,4)`$, $`(4,4)`$, $`(5,4)`$, $`(5,5)`$, $`(5,6)`$, and $`(5,7)`$ have been exposed by preparing a superposition of the states with corresponding $`\mathrm{}_x`$ and $`\mathrm{}_y`$. Additionally, we have exposed the pixel $`(6,4)`$ to demonstrate that nonexposed pixels sitting between two exposed ones, receive a negligible deposition penalty (identically zero at the pixel center). In practice, the simplest way to do this is to expose the substrate sequentially and for equal times, first by one of the states, then by the other. The only experimental adjustment that needs to be done between the exposures is a rearrangement of the bank of birefringent plates. The bank need not be large: to accomplish any of the needed $`N`$ relative phase-differences we need only $`\mathrm{log}_2N`$ (or actually the smallest integer greater or equal to $`\mathrm{log}_2N`$) birefringent plates. That is, for a $`1025\times 1025`$ pixel pattern we need only 10 birefringent plates in each bank. The inset shows the exposure along the central ridge. We see that the exposure along the ridge has ripples, but the minimum is still 89 % of the maximum exposure. We also see that the exposure penalty elsewhere is small (smaller than 12 % of the maximum exposure). Taking the nonlinearity, with respect of the exposure dose, of the optical density of a lithographic film after development, such a ripple is acceptable. We also see one undesirable consequence of the $`\lambda /2`$ periodicity of the deposition rate. The pixel $`(5,7)`$ will partly expose the pixel $`(5,1)`$. This problem is fundamental but can be overcome by sacrificing some of the film area and considering only the $`(N1)`$ central points.

In Fig. 3 we have simulated the deposition of a pattern going diagonally across the sample. This is the worst case using the proposed pixellation method. The inset shows the deposition rate along the center of the diagonal ridge. As expected, the deposition rate ripple is large, the minima are only 35 % of the maxima. This is unacceptable. To correct this flaw, we shift the pattern along both axes by half a pixel. This can be accomplished either by translating the substrate by $`\lambda /[4(N+1)]`$ in both the $`X`$ and $`Y`$ directions, or by inserting a birefringent $`\lambda /[2(N+1)]`$-plate at both banks. This allows us to place “intermediate” pixels along the diagonal, filling in the deposition rate minima. In Fig. 4 we have simulated the same pattern by exposing pixels $`(2,1)`$, $`(2,2)`$, and $`(5,7)`$ with a full exposure dose, pixels $`(2,3)`$ and $`(5,6)`$ with a relative exposure dose of 0.83, pixels $`(3,4)`$ and $`(4,5)`$ with a relative exposure dose of 0.66, and added intermediate pixels at pixel positions $`(2.5,3.5)`$, $`(3.5,4.5)`$, and $`(4.5,5.5)`$, at a relative exposure dose of 0.66. The figure inset shows the deposition rate along the diagonal ridge, demonstrating that very good patterns can be formed in this way. The ridge’s deposition rate maximum is 1.04, and the minimum is 0.90 of the deposition rate of an isolated pixel exposed with the nominal dose.

It is worth discussing what the experimental challenges with quantum lithography are. We see three main hurdles. The first is to develop a reasonably sensitive $`N`$-photon absorption film. Such a film seems to be the only way to fully capitalize on the de Broglie wavelength of photon packets, and our proposal will share this difficulty with any other proposal. The second hurdle is how to generate the reciprocal binomial states. Today, no generator of such a state with $`N>2`$ exists, while for $`N=2`$ a two-photon source and an appropriate beam splitter can be used. However, at least one proposal to do this job, using atom-photon interaction, is at hand Moussa . In, e.g., the proposal of Boto et al. Boto , each pattern needs a different, and typically equally complicated, state. Unfortunately, to make a generator of an infinite (or at least large) set of different entangled states seems impossible with present technology. Thirdly, the exposed area will be very small in comparison to the wafers, and even the chips, presently manufactured in the semiconductor industry. However, using only two modes along each direction will always produce periodic patterns. To increase the spatial repetition period, while keeping the resolution, more modes are needed. This is not impossible, but at least in our opinion, one must first establish a procedure for how to generate arbitrary patterns in a systematic manner. We hope this paper can serve as a basis for this line of development.

###### Acknowledgements.

This work was supported by the Swedish Research Council for Engineering Sciences (TFR), the Swedish Foundation for Strategic Research (SSF) and the Swedish Natural Science Research Council (NFR).


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# H𝛼 Equivalent Width Variations across the Face of a Microlensed K Giant in the Galactic Bulge1footnote 11footnote 1 Based on observations at the European Southern Observatory (Programs 265.C-5728 & 265.C-5729)

## 1 Introduction

The steep magnification gradient near the caustics22211footnotetext:   A caustic is a locus of positions in the source plane for which the magnification is formally infinite. generated by a binary microlens both magnifies and resolves the background star as the sharply peaked lensing “beam” sweeps across the source. The finite size of the source and its wavelength-dependent surface brightness profile leave their signatures on the shape of the resulting microlensing light curve. The largest effect is the broadening and decrease in amplitude of the caustic peaks in the light curve which is related to the size of the source compared to that of the Einstein ring and can be used to measure the relative proper motion of the lens and source (Alcock et al. 1997, 2000; Albrow et al. 1999a, 1999b, 2000, 2001a). The next highest order term is that due to broadband limb darkening: at most wavelengths, the stellar disk is brighter at center than at limb, which steepens the slope of the light curve when the caustic transits the stellar limb. These effects were predicted several years ago (Schneider & Wagoner 1987; Witt & Mao 1994; Witt 1995; Bogdanov & Cherepashchuk 1995; Gould & Welch 1996) and have now been used to measure wavelength dependent limb-darkening coefficients for three Bulge giants (Albrow et al. 1999b, 2000, 2001a) and one A dwarf in the Small Magellanic Cloud (Afonso et al. 2000). Such measurements are important to stellar atmosphere physics since very few techniques are available to extract reliable limb-darkening coefficients for typical stars other than the Sun.

Time-resolved spectroscopic monitoring with large aperture telescopes now offers the means to go one step further. Measurements of the changes in the equivalent width and line shape of individual emission and absorption lines in the source star during a caustic crossing are now feasible (Loeb & Sasselov 1995; Valls-Gabaud 1998) and can be expected to yield detailed information about the chemothermal structure of the atmosphere as a function of depth (Heyrovský, Sasselov & Loeb 2000). Starspots and the polarization and kinetic structure of the stellar envelopes may also be detectable with the aid of microlensing caustics (Simmons, Newson & Willis 1995; Simmons, Willis & Newsam 1995; Igance & Hendry 1999, Bryce & Hendry 2000, Heyrovský & Sasselov 2000).

Fold (line) caustics, such as the one that transited the source star of EROS 2000-BLG-5, would be expected to produce somewhat smaller differential signals ($``$1%) than direct transits by (single-lens) point caustics (Gaudi & Gould 1999) because they have a broader “beam pattern”. On the other hand, fold caustic transits are observed much more frequently than are direct point transits. Detection of the differential signal in individual spectral lines thus requires not only large apertures and efficient spectrographs to achieve the high S/N, but also control or understanding of systematics at the $``$1% level.

Following a real-time electronic microlensing alert issued by the EROS group, the PLANET collaboration (Albrow et al. 1998) commenced intense photometric monitoring of the event EROS 2000-BLG-5. A secondary alert issued by the MPS collaboration announced an unexpected, sudden, and significant brightening of the object; PLANET increased its sampling rate immediately. The resulting dense coverage allowed characterization of the first caustic crossing of this binary event by a technique advocated by Albrow et al. (1999c). Together with subsequent high precision photometry in the caustic trough, a prediction for the timing of the second caustic crossing could then be made, which was announced electronically by PLANET33322footnotetext:   See http://www.astro.rug.nl/$``$planet/EB2K005.html a few days in advance, facilitating the VLT observations reported here. The exceptionally long duration of this crossing (due to the glancing angle at which the source left the caustic region) allowed PLANET spectroscopic monitoring from Paranal to be spread over several nights, during which time the source was differentially resolved as the caustic passed over the center and then the limb of the exiting source.

In this Letter, we describe the changes in the equivalent width of the H$`\alpha `$ line observed during our VLT FORS1 spectroscopic monitoring of the K-giant source star of EROS 2000-BLG-5, the first time that full temporal coverage has been obtained of a caustic crossing at such high spectral resolution. We show that these changes in H$`\alpha `$ are qualitatively consistent with those expected from stellar atmosphere models for a star of this type; more detailed comparisons with theory over the complete spectrum will be presented elsewhere (Albrow et al. 2001b).

## 2 FORS1 Observations of EROS 2000-BLG-5

The $``$four-day duration of the second caustic crossing of EROS 2000-BLG-5 allowed PLANET to spread its allocation of 9.5 hours of Director’s discretionary time on the VLT over several nights; one pre-caustic night when the source star was magnified, but unresolved, and about two hours observation on each of four nights during the caustic crossing. Figure 1 shows the times at which the spectra were obtained relative to model light curves; other details are given in Table 1. The FORS1 spectrograph on UT1 (Antu) was used with the atmospheric dispersion compensator (ADC) and a long slit of projected width 1″ ($``$5 pixels). The 600R ($`53807530`$ Å) and 600I ($`70509180`$ Å) gratings provided a dispersion of $``$1 Å per pixel, so that in periods of 0.6″ seeing the spectral resolution was $``$3Å. On the first night, spectra were also taken with the 600B ($`39005800`$ Å) grism. At peak, the source reached $`I_C12.6`$ mag. As a means of studying systematic effects, the slit was oriented to include other stars in the field with brightness and spectral type comparable to those of the target. By design, most spectra were taken at similar airmasses ($`\text{ }<1.2`$).

We used four-amplifier readout of the CCD, for which the ESO pipeline is not yet available. The raw images were flatfielded, and spectra extracted and wavelength calibrated in the usual way within the IRAF444 IRAF is distributed by the National Optical Astronomy Observatories, which are operated by the Association of Universities for Research in Astronomy, Inc., under cooperative agreement with the National Science Foundation. environment. The rms error of the wavelength fits was typically 0.08 – 0.10 Å. Attempts to improve this using night sky emission lines did not result in significantly better accuracy. All nights appeared to be photometric. Flux calibration was effected with reference to spectra of LTT377 and LTT3218 that were obtained on the first night. A representative spectrum, extended blueward with observations from the first night, is shown in Figure 2. Modeling of the continuum and relative line strengths with a grid of Kurucz (1992) model fluxes indicates that the source star is probably a heavily reddened K3 giant with $`T_{\mathrm{eff}}=4500\pm 250`$K, log $`g=3.5\pm 0.5`$, $`E(BV)=1.30\pm 0.05`$, and \[Fe/H\] $`=0.3\pm 0.1`$, where the uncertainties reflect the step size in the fitting grid. A color-magnitude diagram of the field indicates that the source color and brightness are consistent with a K giant in the Bulge.

Spectra extracted for seven stars other than the target provide a useful check on systematic effects from night to night. In particular, three stars that we designate S3, S4, and S6 are fairly well centered on the slit for all spectra and are used here as comparison stars. Star S6 is a bright M giant; S3 and S4 are K giants of brightness similar to that of the unamplified target. Although they show no large differences with respect to other frames, we exclude from our final analysis two spectra taken on the first night in airmasses corresponding to zenith angles larger than the recommended limit (50) of the ADC.

## 3 Measuring Temporal Changes in the H$`\alpha `$ Equivalent Width

Two independent methods were employed to search for significant changes in line strengths during the caustic crossing of EROS 2000-BLG-5. The first method used cross correlation techniques to adjust (at subpixel levels) the wavelength calibration of the spectra. The spectra from a given night were then coadded and used to form spectral ratios of one night over another. In the second approach, the equivalent widths of lines were measured by computing the area under a line connecting two points that lay close to the continuum flux of the star on either side of the spectral feature. This method is independent of slight changes in the wavelength calibration from night to night, but may depend on the choice of the continuum points. Both approaches indicate a significant temporal signal of comparable size in the equivalent width of the H$`\alpha `$ line of the target. The control stars showed no or very much smaller marginal signatures ($`\text{ }<\mathrm{\hspace{0.17em}2}\sigma `$) when analyzed in the same way.

The nightly ratios resulting from the spectral ratio analysis are shown in Figure 3 for the source star and for comparison stars S3, S4 and S6. The target shows a clear nightly change in equivalent width. More flux is present at H$`\alpha `$ (i.e., the absorption line is less deep) on Night 5 than on any another night; the difference between Nights 3 and 5 is the greatest. Ratios formed from Night 4 rather than Night 5 show the same trend, confirming that the strong temporal signal seen in the target is not an artifact in the data of the last night of observation. Differences in equivalent width relative to Night 5 are given in Table 1.

In Figure 4, the directly-determined H$`\alpha `$ equivalent widths of the target are plotted as a function of the Julian date at mid-exposure. Nightly averages are shown with error bars reflecting the standard error in the mean of the measured values. The equivalent width of the target increases slightly as the (hotter) center of the star passes over the caustic and clearly decreases as the trailing limb exits, a difference of 30 $`\pm 3`$% is measured between these two nights. These trends are seen in individual spectra as well as in the nightly averages; no single spectrum or subgroup of spectra dominates the signal. Within the uncertainties, the decrease in H$`\alpha `$ equivalent width between Nights 3 and 5 found in the spectral ratio analysis is the same as that found by direct computation of the equivalent widths (Table 1).

## 4 Comparison to a K Giant Atmosphere Model

We conclude that the changes in H$`\alpha `$ equivalent width observed by FORS1 in the K giant source of EROS 2000-BLG-5 are due to spatial resolution of the star’s atmosphere during the caustic crossing, and proceed to compare them with expectations from atmospheric models. For the demonstration purposes in this Letter, we choose one example roughly matching the spectral characterization of our target (solar metallicity, $`M=1M_{}`$, $`\mathrm{log}g=3.5`$ and $`T_{\mathrm{eff}}=4400`$K) from a set of high-resolution, spherically-symmetric model atmospheres for giants (Hauschildt et al. 1999; Orosz & Hauschildt 2000). Spectra derived from differing annuli across the face of such a star vary rather dramatically: those near the limb are generally redder and exhibit emission line features that are in absorption near the center of the star. The caustic samples these differences as it sweeps across the source.

We model the magnification pattern across the face of the microlensing source as that given by rectilinear motion across a simple fold caustic (with constant background magnification). Near such a fold and inside the caustic structure itself, the magnification grows as $`x^{1/2}`$, where $`x`$ is the perpendicular distance from the source element to the fold caustic. The height and width of the resulting light curve are adjusted to match, as closely as possible within these models, our independent photometric data over the second crossing of this event. This determines the mapping from $`x`$ to time, so that the timing of our FORS1 spectra can be related to a specific beam magnification pattern over the source. Integrating these changing magnification patterns over the model atmosphere for all wavelengths near H$`\alpha `$ allows us to compute the evolution of the H$`\alpha `$ line expected during this caustic crossing.

In particular, we have calculated the temporal change in the equivalent width for two simple fold models with differing caustic strength and background magnification (Fig. 1) that mimic the general features of the observed light curve on Nights 2 though 5. The results are plotted over our observations in Figure 4. The two dips in the models mark the times at which the leading and trailing limbs exit the caustic. The only free parameter is an overall scale factor of 0.81 applied to match the equivalent width of the fiducial model to that of the unresolved source. These simple models agree qualitatively with the spectral data, producing quite similar equivalent widths for all nights but the last. The model with the higher background magnification – more similar in this respect to the observed light curve – produces the larger equivalent width on Night 5. However, the observed light curve also exhibits a feature not modeled by any fold caustic: a fast rise to large magnification directly after Night 5 that is characteristic of the source trajectory passing near a caustic cusp. More physically-realistic models are thus needed before a more quantitative comparison with stellar models can be made.

The CaII triplet would also be expected to exhibit changes in equivalent width during the caustic transit. We see indications of such changes in our FORS1 spectra, but narrowness of the lines and contamination from sky emission complicates the analysis of the Ca II equivalent widths; these will be presented elsewhere (Albrow et al. 2001b).

## 5 Discussion

Center-to-limb variations are expected in many strong absorption lines of cool giants, including H$`\alpha `$. Such lines are expected to be deeper just before and during the egress of the center of a giant microlensed star from a fold caustic. Since the line is in emission at the coolest portions of the outer atmosphere, the observed line should become shallower (smaller equivalent width) as the limb egresses and becomes magnified differentially with respect to the rest of the star. This behavior is confirmed by our observations of EROS 2000-BLG-5 throughout the final transit of the K giant source star by the caustic.

Previous attempts to measure spectral line changes during caustic crossings have been encouraging, but hampered by the lack of temporal coverage during those phases of the caustic transit that most significantly resolve source structure. The real-time alert provided by the MACHO team (Alcock et al. 2000) allowed Lennon et al. (1996) to take NTT spectra over the peak of the fold crossing in MACHO 96-BLG-3, but these did not extend far enough temporally to detect spectral differences due to source resolution. A difference in H$`\alpha `$ equivalent width during and after the grazing point-caustic transit of the M giant source of event MACHO 95-BLG-30 was reported by Alcock et al. (1997), and appears to be qualitatively compatible with 1-D stellar models (Sasselov 1998). The reported changes in TiO equivalent width for this event (Alcock et al. 1997) are difficult to interpret as they are as large in the several days after the crossing as during and just after the transit.

Our spectroscopic monitoring of EROS 2000-BLG-5 with FORS1 on the VLT is the first to be carried out through all phases of a microlensing caustic crossing. Significant changes in the equivalent width of H$`\alpha `$ were detected throughout the transit. A fiducial K giant model atmosphere convolved with simple fold caustic magnification models exhibits changes in equivalent width that are in qualitative agreement with the observed changes. At the time of this writing, PLANET continues photometric monitoring of EROS 2000-BLG-5 which, although far past the caustic structure, is still declining in brightness. Modeling indicates that the source star passed quite close to a caustic cusp during the second crossing, altering the temporal and spatial behavior of the microlensing magnification “beam”. A quantitative confrontation with atmospheric models requires proper treatment of the effect of the cusp over the whole stellar disk, and is now in progress (Albrow et al. 2001b).

Stellar tomography using microlensing caustics is now feasible; adequate alert mechanisms combined with modeling and dense, precise follow-up photometry enable prediction of caustic transits days in advance. Spectra of the source and field control stars of EROS 2000-BLG-5 demonstrate that equivalent width changes as small as 0.1Å and relative spectral differences of $``$1% per resolution element can be observed in two hours (per temporal sampling element) with FORS on the VLT for microlensed Bulge sources. These characteristics are well-matched to monitoring the equivalent width of many lines during a (typical) 8-24 hour caustic transit. The evolution of spectral line shape, an even more sensitive indicator of stellar atmosphere conditions, will require the higher resolution provided by Echelle instruments. If large aperture telescopes with such spectroscopic ability, especially those in the southern hemisphere, can be flexibly scheduled in real-time, microlensing can meaningfully test theories of stellar atmospheres in the next few years.

PLANET thanks EROS for the public real-time alert of EROS 2000-BLG-5 that allowed us to begin photometric monitoring and MPS for the anomaly alert that resulted in our increased sampling over the first caustic. We also thank Malcolm Hartley, Quentin Parker, and Tom Lloyd Evans, for taking spectra at MSSSO and SAAO that are not included in this analysis. PLANET is especially grateful to the ESO directorship for awarding discretionary time and to the ESO scientific and technical staff for their skilled, unflagging and cheerful help during these necessarily hurried service observations. This work was supported by award GBE 614-21-009 from the Dutch Organization for Scientific Research (NWO) and by a donation to the University of Tasmania by Mr. David Warren. Note Added in Proof:  After preprint circulation of this work (astro-ph/0011380) and receipt of the referee’s report of our submitted manuscript, we became aware of the work of Castro et al. (astro-ph/0101025) from Nights 3 and 4, which confirms our results.

## Figure Captions


text:
# Accurate calculation of polarization-related quantities in semiconductors

## Abstract

We demonstrate that polarization-related quantities in semiconductors can be predicted accurately from first-principles calculations using the appropriate approach to the problem, the Berry-phase polarization theory. For III-V nitrides, our test case, we find polarizations, polarization differences between nitride pairs, and piezoelectric constants quite close to their previously established values. Refined data are nevertheless provided for all the relevant quantities.

The importance of spontaneous and piezoelectric polarization in nitride semiconductors is by now widely recognized, and numerous reports of observations and practical exploitations of polarization effects in optoelectronic and electronic nitride nanostructure devices have appeared. Many experiments have been rather successfully interpreted using recently calculated ab initio values of the spontaneous polarization and the piezoelectric constants.

Doubts have recently been raised about the accuracy of computed spontaneous polarization values in nitride semiconductors. A recent study based on a supercell method reported values of the spontaneous polarization of AlN, GaN, and InN that differ widely (by $``$50-100%) from those of our recent calculations. Our results were obtained within density-functional theory using numerical methods based on the modern theory of polarization and the Berry-phase concept, so they are expected to be highly reliable. Indeed, they have been used successfully in the experimental and modeling literature. It is therefore appropriate to reexamine the accuracy of the polarization calculations, to dissipate doubts and confusion about which values to use, and to clarify the size of the expected errors. Since the nitrides provide a severe test for polarization calculations, we expect our error estimates to provide a valid upper bound for all semiconductors.

The message of the present paper is fourfold. First, we find that it is possible to calculate polarizations with the accuracy needed to compare with experiment, provided a well-controlled and accurate method is used to calculate the polarization, and that the structure is accurately optimized by state-of-the-art ab initio density-functional calculations. The polarization is found to be most sensitive to internal structural parameters (in wurtzite, the parameter $`u`$). Second, absolute polarization values resulting from the present revision deviate only slightly ($``$10%) from the previous values. Moreover, observable quantities, namely polarization differences between various compounds, are essentially unchanged with respect to our previous report. Third, we report revised values of the piezoelectric constants, again rather close to our previous data; we consider that the present values are more refined and should be preferred in modeling. We accompany the revised piezoconstants by accurately calculated elastic constants, providing a self-consistent set of data to estimate piezoelectric fields in strained nitrides. Fourth, we briefly address the possible origin of the discrepancy between the report of Ref.  and our results. We suggest that it may be connected with technical shortcomings, especially imperfect convergence of the equilibrium structure, in the superlattice calculation,

We analyze the polarization as obtained using the Berry-phase method within two different density-functional theory (DFT) exchange-correlation schemes. Specifically, as do the authors of Ref., we use the VASP package  and the pseudopotentials provided therewith. We carry out calculations using both the generalized gradient approximation (GGA) to density-functional theory in the Perdew-Wang PW91 version, and the local-density approximation (LDA) in the Ceperley-Alder-Perdew-Zunger form (used in Ref. ). Ultrasoft potentials are used (Ga and In $`d`$ electrons are treated as valence) at a conservative cut-off of 325 eV, and reciprocal-space summation is done on an (888) Monkhorst-Pack mesh.

Our results are as follows. In Tables I, II and III we list the structural parameters $`a`$, $`c/a`$, and $`ϵ_1=uu_{\mathrm{ideal}}`$, and the spontaneous polarization $`P_{\mathrm{sp}}`$, for the III-V nitrides. To obtain them, we optimize the structure within both the GGA and LDA, then calculate the spontaneous polarization with the Berry-phase technique. In addition, we calculate the polarization for sets of structural parameters reported by others. Specifically, we use the LDA-pseudopotential lattice parameters reported by Bechstedt, Großner, and Furthmüller  (BGF), and those calculated with the FLAPW method within the LDA by Wei and Zunger (WZ). The results are labeled ‘Present (LDA)’, ‘Present (GGA)’, ‘BGF (LDA)’, and ‘WZ (LDA)’ in Tables I to III. Next, in Table IV we give the spontaneous polarization differences for some relevant cases. Finally, in Table V we report the piezoelectric constants, dynamical Born charges, spontaneous polarizations, and elastic constants (relevant to the piezofields in strained nitrides layers) as calculated in the GGA approximation, which are proposed as revised values to be used in modeling of experiments involving macroscopic polarization effects.

From Tables I to III, it is evident that the Berry-phase results are quite homogeneous despite the methodological differences of the various methods and DFT parameterizations (the main exception, GaN in the Bechstedt structure, is discussed below). As pointed out below, they differ considerably from the values calculated  in the supercell approach. The major source of these deviations are inaccuracies in the determination of the internal parameter $`u`$. In the ideal wurtzite structure, $`u`$=$`u_{\mathrm{ideal}}`$=0.375 in units of $`c/a`$. Here we compare different calculations through the parameter $`ϵ_1=uu_{\mathrm{ideal}}`$, expressed in units of 10$`{}_{}{}^{3}c/a`$. It can be noticed from the Tables that polarization is very sensitive to $`ϵ_1`$, though relatively insensitive to other structural parameters, as also noted previously. For GaN, the $`ϵ_1`$ value of Ref.  deviates significantly from the others, and indeed we calculate a corresponding Berry-phase $`P_{\mathrm{sp}}`$ which is more than a factor of two larger than all the others. The polarization of $``$0.074 C/m2 obtained in the superlattice calculations  is also too large by a factor 2. This suggests that the origin of the discrepancy for GaN is the overestimation of the $`ϵ_1`$ parameter ($`ϵ_1`$=6.5) in Ref. . Since the same group reported $`ϵ_1`$=1.5 for GaN (in good agreement with other entries in our Table and with experiment) using the same code and pseudopotentials, but a much finer k-point summation mesh, the deviation is possibly due to k-space summation.

For AlN, the largest discrepancy (between the values for the GGA and LDA–Bechstedt structures) is 13 mC/m2, i.e., a difference of $``$1.0 in $`ϵ_1`$. Indeed, the GGA structure is closer to experiment, and it should be more reliable. In any event, the superlattice value of $``$0.120 C/m2 is about 20-25 mC/m2, or 25%, larger than all the Berry-phase values. For InN, $`ϵ_1`$ is quite homogeneous throughout, and indeed so are the polarizations, all within 5%. The superlattice polarization is $``$0.050 C/m2, also in the vicinity of the Berry-phase values.

From the data in Tables I, III, and II, it appears that the Berry-phase polarization values are quite stable and largely independent of exchange-correlation scheme, once the structure (mostly, the $`ϵ_1`$ parameter) is determined correctly. The polarizations previously determined for AlN, GaN, and InN were $``$0.081, $``$0.029, $``$0.032; the present GGA values are 11%, 9% and 23% larger. We also remark that the GGA values obtained in this paper produce polarization differences between nitride pairs that compare quite well with those in current use. Table IV reports the comparison.

We also recalculated the dynamical charges and piezoelectric constants of the nitrides in the GGA approximation to verify our earlier results. Also, we evaluated within the GGA the elastic constants needed in the determination of strain in epitaxial nitride layers, which bears on their built-in piezoelectric fields. The results are fairly close to our previously reported values (Table II of Ref. ). The data listed in Table V are proposed as updated reference values.

It has recently been shown that the proper piezoelectric response is related to a current flow across a sample in response to polarization. This response corresponds to a set of so-called proper piezoelectric constants. These differ from the polarization derivatives with respect to strain (the improper constants) by a quantity proportional to the spontaneous polarization, hence of order 10%. The piezoelectric constants just reported in Table V are the improper constants. These constants are those to be used in the interpretation or modeling of experiments involving depolarizing fields and polarization-induced interface charges. On the other hand, in view of their definition, the proper constants are those to be compared with experiments based on measurements of current across piezoelectric samples and with values calculated from linear-response theory. The proper constants as calculated within the GGA are reported in Table VI. Only the $`e_{31}`$’s are affected, while the $`e_{33}`$’s are unchanged.

Going back to the accuracy of calculated polarizations, it is appropriate to note that the theoretical results are relatively stable in other systems also. For BeO (note that Ref.  misquotes Refs.  and  about this material), a longitudinal polarization $`P_\mathrm{L}`$= $``$15 mC/m2 is reported for a length-optimized clamped-ion wurtzite half cell. This corresponds to a transverse $`P_\mathrm{T}`$ = $`\epsilon _{\mathrm{}}`$ $`P_\mathrm{L}`$= $``$48 mC/m2, in excellent agreement with our Berry-phase value of $``$50 mC/m2. Also, the transverse spontaneous polarization of ZnO was found to be $``$57 mC/m2 using pseudopotentials  and $``$50 mC/m2 using FLAPW. Again, the accuracy depends most critically on the internal parameters. A similar but more stringent test for GaN/AlN strained superlattices  showed that the calculated interface charge agrees to within less than 1 mC/m2 with that predicted from bulk transverse polarizations and dielectric constants.

We briefly note that the structural issues discussed above do not account for all the discrepancies observed with the calculations of Ref.. Two possible additional sources of error are related to the presence of large depolarizing electrostatic fields in the supercell (see Fig. 3 of Ref.). First, the length of the clamped-ion superlattice was not optimized. In a non-zero field $`E_z`$, this has the same effect  of an inverse-piezoelectric distortion, leading to a spurious polarization $`\delta P_z=[e_{33}^{(0)}]^2E_z/C_{33}`$ (with $`e_{33}^{(0)}`$ the clamped-ion piezoconstant and $`C_{33}`$ the elastic modulus). However, this is only a small correction ($``$1 mC/m2). Second, the field causes a large potential drop over the superlattice, amounting respectively to about 1.4, 3.3 and 6.0 eV in InN, GaN, and AlN (in the wurtzite region; see Fig. 3 of Ref. ). This drop is larger than the calculated LDA gap of the materials. While there seems to be no evidence for instability, we presume this could be a significant source of error.

In summary we have shown that the polarization of nitride semiconductors can be calculated within the DFT-based first-principles Berry-phase approach in a stable and reproducible manner. Calculated polarizations can therefore be used safely in comparisons with experiment in nitride quantum structures. Given the demanding test case provided by the nitrides, we believe this conclusion applies to any semiconductor whose structure, and in particular whose internal parameters, can be accurately predicted.

Work at Cagliari University is supported in part by MURST–Cofin99 and INFM Parallel Computing Initiative. V.F. thanks the Alexander von Humboldt-Stiftung for support of his stays at the Walter Schottky Institut. D.V. acknowledges support from NSF grant DMR-9981193.


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# A High Resolution Spectroscopic Observation of CAL 83 with XMM-Newton/RGS Based on observations obtained with XMM-Newton, an ESA science mission with instruments and contributions directly funded by ESA Member States and the USA (NASA).

## 1 Introduction

Supersoft X-ray Sources (or Supersoft Sources, SSS) were among the first new discoveries made with ROSAT—in the first PSPC images of the LMC, the SSS stood out immediately (Trümper et al. 1991). In retrospect, some of these objects had been seen before with Einstein, but the ROSAT detection in short order of several SSS focused attention on them as a class.

It is now generally accepted that the SSS are white dwarf stars undergoing steady nuclear burning in their envelopes. The inferred size of the radiating surface area, coupled with the characteristically very soft optically thick spectra, point to this idea as the natural interpretation for the observed emission. Some SSS are central stars of Planetary Nebulae, or related objects: shell-burning, (mostly) single stars on their way to the white dwarf graveyard. The classical SSS, however, is a high-luminosity ($`L>0.1L_{\mathrm{Edd}}`$), soft ($`kT<50`$ eV) low-mass binary with a white dwarf primary. In contrast to the case for neutron stars, for white dwarfs the efficiency of nuclear burning exceeds the efficiency of gravitational energy conversion by accretion, by a factor of order 100, so that SSS can sustain a high luminosity with a sub-Eddington accretion rate.

The basic model for the classical SSS has been worked out by van den Heuvel et al. (1992). A relatively high-mass white dwarf (0.7–1.2 $`M_{\mathrm{}}`$) can sustain steady nuclear burning of accreted hydrogen near its surface if the accretion rate is in the range $`14\times 10^7M_{\mathrm{}}`$ yr-1. Such an accretion rate can arise if the mass donor companion star is more massive than the white dwarf (1.5–2.0 $`M_{\mathrm{}}`$). Mass transfer to the less massive star will cause the binary orbit to shrink, and the donor will transfer mass on a rapid thermal timescale. The predicted luminosities are in the range $`6\times 10^{36}1\times 10^{38}`$ erg s-1, roughly in the observed range for SSS. The binary evolution aspects of this model, including an estimate for the birthrate and prevalence of SSS binaries, have been addressed by Rappaport et al. (1994).

An important part of the interest in the SSS stems from the fact that they may be a significant channel to SN Ia events. Mass is deposited onto the white dwarf at such a high rate that the accreted matter can burn non-eruptively, which makes the white dwarf mass grow (in contrast to low accretion-rate binaries, such as classical novae, which expel most of the previously accreted matter in explosive events), eventually reaching the Chandrasekhar mass. Rappaport et al. (1994) estimate that the rate of Galactic SN Ia supernovae associated with SSS binary evolution could be as high as $`0.006`$ yr-1.

A high resolution soft X-ray spectroscopic observation can in principle directly and definitively settle any remaining doubts about the nature of the emission and the compact object, by detecting characteristic photospheric structure in the spectrum. With a high resolution spectrum, we can attempt to obtain an accurate estimate for the fundamental stellar and binary parameters (luminosity, effective temperature, radius and mass of the white dwarf, mass transfer rate), which has a direct bearing on the evolutionary status and ultimate fate of the binary. In this Letter, we present preliminary results of a high resolution spectroscopic observation of the important SSS CAL 83 (Cowley et al. 1984, Pakull et al. 1985, Crampton et al. 1987, Smale et al. 1988, Parmar et al. 1998) which directly addresses the above issues.

## 2 Data Analysis

CAL 83 was observed by XMM-Newton (Jansen et al. 2000) during the Calibration/Performance Verification phase of the observatory, on April 23, 2000, for a total of 45.1 ksec. Data was obtained with both the Reflection Grating Spectrometers (RGS, den Herder et al. 2000) and the EPIC focal plane imaging cameras (Turner et al. 2000). For the purpose of this paper, the high resolution spectrum obtained with RGS holds the primary interest, and we will only discuss the RGS data.

The data were processed using custom software originally developed for the analysis of RGS ground calibration data, which is nearly identical in function to the RGS branch of the Science Analysis System (SAS). Telemetered CCD events are read in frame by frame and are offset–corrected on a pixel by pixel basis using median readout maps, compiled from about 40 diagnostic images (den Herder et al. 2000) per CCD chip, those available from the ten most recent revolutions (20 days). This process nearly eliminates flickering pixels from the dataset. Remaining flickering and warm pixels are removed from the datasets by thresholding duty cycle maps (for each CCD), also generated from about 10 contemporaneous revolutions. Gain and CTI correction are performed to align the signal/energy scale across all CCD readouts. Then, event reconstruction is performed on a frame–by–frame basis where connected pixels containing significant signal are recombined into composite events and the composite event signal is calculated from the sum of individual (corrected) signals.

The standard event grade combination comprises events which fall within a $`2\times 2`$ pixel region, where two pixels diagonally opposed to one another within the $`2\times 2`$ region are considered two separate events. The event coordinates are mapped into focal plane two–dimensional angular coordinates (dispersion and cross–dispersion). The dispersion coordinates are based on the known geometry of the RGS combined with a preliminary in–flight calibration based on the emission line spectra of HR~1099 and Capella which self–consistently determined the instrumental boresight relative to the star tracker. The event positions are corrected for small drifts in aspect.

Events are then windowed in the dispersion–pulseheight and focal planes, using optimum extraction masks utilized by the response matrix generator. Background subtraction was performed using background sampling regions on either side (in the cross–dispersion direction) of the source illuminated region. Finally, a spectrum file was created by histogramming the corrected countrates in each dispersion channel. A response generator was used to produce an observation specific response matrix that provided an array of nominal wavelength/energy values corresponding to each channel in the spectrum file. This procedure was performed for both the first and second orders for each spectrometer, but only the first order spectra contained significant data.

Figure 1 shows the exposure-corrected, background subtracted spectrum from RGS 1 and 2. We show the spectrum obtained with the two separate spectrometers superimposed, in order to emphasize that most of the observed spectral detail is real, since it appears in both instruments. It is immediately obvious from a glance at Figure 1 that blackbody spectral models, or indeed any smooth continuum spectrum, is completely inadequate to characterize the spectrum of CAL 83, and, by extrapolation, SSS in general. Previous low-resolution studies with ROSAT (Greiner et al. 1991; see also Heise et al. 1994) and BeppoSAX (Parmar et al. 1998) yielded circumstantial evidence that the spectrum had to deviate from a simple blackbody (the bolometric correction associated with a blackbody yields estimates for the total luminosity that exceed the Eddington limit by a large factor), but the spectral structure that must be present in any real stellar photospheric spectrum is seen here for the first time.

We have indicated the wavelengths of the strongest resonance lines in the H- and He-like ions of C in Figure 1. At the approximate densities and temperatures in the atmosphere (corresponding to $`kT50`$ eV, $`\mathrm{log}g8.5`$), CNO are expected to be primarily in their H- and He-like charge states, and one might expect to see their absorption lines in the spectrum because of their high abundances. Indeed, at first sight, both C VI Ly$`\alpha `$ (33.73 Å) and the C V $`\lambda 34.97`$ Å $`n=13`$ resonance line appear to line up with a strong absorption feature in the spectrum. Both the C VI Ly series limit, and the C V ionization limit similarly coincide with a strong feature. However, there is no such correspondence for any of the wavelengths in N. Also, closer inspection reveals the presence of other deep absorption features (e.g. the ones at 30.5 Å, 29.0 Å) that do not correspond to any transitions in the H- and He-like ions of C, N, or O.

We illustrate this finding in the top panel of Figure 2, which shows the average of the two spectra from RGS 1 and 2, compared to a model atmospheres spectrum calculated for a hydrogen atmosphere at $`kT_{\mathrm{eff}}=45`$ eV, $`\mathrm{log}g=8.5`$, with trace amounts of CNO added at their LMC abundance levels. This, and other models to be discussed in this paper, have been calculated with Hubený’s atmospheres code TLUSTY (Hubený 1988; Hubený & Lanz 1995), as applied to the conditions in white dwarfs (Hartmann & Heise 1997; Hartmann et al. 1999). We added absorption by neutral gas, of column density $`N_\mathrm{H}=6.5\times 10^{20}`$ cm-2 (Gänsicke et al. 1998), and convolved the model with the response of the RGS. Clearly, this CNO dominated spectrum does not have the dense absorption structure we see in CAL 83.

In our next attempt at interpretation of the spectral structure, we calculated a small grid of models around $`kT_{\mathrm{eff}}=45`$ eV, $`\mathrm{log}g=8.5`$, this time with all abundant elements up to Fe, at their LMC abundance levels. These spectra all indeed bear a qualitative resemblance to the spectrum of CAL 83. An example (again at $`kT_{\mathrm{eff}}=45`$ eV, $`\mathrm{log}g=8.5`$) is shown in the middle panel of Figure 2. The spectrum has been convolved with the instrument response. The general structure of the model appears similar to the spectrum of CAL 83. But most of the structure visible in this model is not due to isolated, strong absorption lines, but instead is due to large numbers of closely spaced, narrow absorption features from transitions in the L shells of Ne through Ca, as well as Fe M shell transitions. This dense forest of transitions is actually not resolved by the RGS, as is illustrated by the bottom panel in Figure 2, where we show the same model as in the middle panel, but before convolution with the instrument response.

We did not attempt a formal fit of these models to the measured spectrum. Even though their qualitative appearance matches the shape of the spectrum, they all differ from the data in significant details. In a general sense, the fact that the discrete absorption spectrum has not been resolved implies that we do not have the most powerful spectroscopic diagnostics that would result from the presence of a few isolated strong transitions in single ions. The dependence of the shape and strength of these features on the properties of the atmosphere (mainly density and temperature) would have given us unambigous estimates of the stellar parameters. Instead, the sensitivity comes about through a dependence of the ionization balance of the mid-$`Z`$ elements and Fe on temperature and density, and this diagnostic is of course directly subject to uncertainties in the chemical composition of the photosphere. The interpretation may also be sensitive to the computational treatment of the problem and the completeness and accuracy of the atomic structure data used to calculate the line opacities, as well as to uncertainties in the treatment of collisional broadening of the absorption lines. We will address these issues in a future paper.

## 3 Conclusions

We have presented the first high resolution X-ray spectrum of CAL 83. With XMM-Newton RGS, we finally conclusively demonstrate the photospheric origin of the soft X-ray emission. Moreover, our spectrum qualitatively resembles the spectrum expected for the emission from a very hot white dwarf star, and therefore confirms the basic model for binary Supersoft X-ray Sources.

We detect radiation from the photosphere between 20 and $`40`$ Å, at an approximately constant wavelength resolution of 0.05 Å. The spectrum shows very significant absorption structure. From comparison to model atmospheres calculations at $`kT_{\mathrm{eff}}45`$ eV, $`\mathrm{log}g8.5`$, for varying abundances, we conclude that most of this structure is due to the superposition of numerous, unresolved narrow absorption features due to transitions in the L shells of the mid-$`Z`$ elements, the M shell of Fe, as well as in the K shell of C. A quantitatively reliable estimate of the stellar parameters has to await a detailed analysis in terms of a series of dedicated model atmospheres calculations.

###### Acknowledgements.

The Columbia University group is supported by the US National Aeronautics and Space Administration. The Laboratory for Space Research Utrecht is financially supported by NWO, the Netherlands Organization for Scientific Research.


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# Illuminated, and enlightened, by GRB 991216

## 1. Introduction

There are now five bursts with evidence for large amounts of material around the site of the explosion: four (GRB 970508, Piro et al., 1999; GRB 970828, Yoshida et al., 1999; GRB 991216, Piro et al., 2000, hereafter P2000; GRB 000214, Antonelli et al., 2000) show an emission feature during the afterglow, and one (GRB 990705, Amati et al., 2000) displays an edge in absorption during the burst itself. The observations of GRB 991216 by $`Chandra`$, begun 37 hr after the burst and lasting for about 3 hr, show a 3.49$`\pm `$0.06 keV line significant at a $`4\sigma `$ level. If the line is identified with the recombination K$`\alpha `$ line from H–like iron (6.97 keV), the inferred redshift is $`z=1.00\pm 0.02`$ consistent with the largest optical absorption redshift system ($`z=1.02`$) (Vreeswijk et al., 2000). The line, resolved by $`Chandra`$, displays a width corresponding to $`0.05c`$ (P2000). The line and the 2–10 keV continuum fluxes were $`1.6\times 10^{13}`$ and $`2.4\times 10^{12}`$ erg s-1 cm-2, respectively, implying (for $`z=1.02`$) an emission rate of iron line photons of $`\dot{N}_{\mathrm{line}}4\times 10^{52}`$ s-1, luminosity $`L_{\mathrm{line}}4\times 10^{44}`$ erg s-1 and total energy $`E_{\mathrm{line}}3\times 10^{49}`$ erg (assuming steady emission for $`40/(1+z)`$ hr, with $`H_0=75`$ km s-1 Mpc-1 and $`q_0=0.5`$). If each iron atom produces $`k`$ line photons, the required iron mass is $`M_{\mathrm{Fe}}195k^1`$ M. Bringing this mass down to $`0.1`$ M implies $`k>2000`$ which in turn implies a limit on the recombination time 111 From the formulae given in Verner & Ferland (1996), the recombination time can be approximated by $`t_{\mathrm{rec}}12.7T_7^{3/4}n_{10}^1`$ s in the temperature range $`10^6<T<10^8`$K.. This translates into the condition $`n_\mathrm{e}>10^{10}T_7^{3/4}`$ cm-3; the electron temperature $`T=10^7T_7`$ K comes from interpreting the broad bump, marginally detected by $`Chandra`$, at 4.4$`\pm `$0.5 keV as the recombination continuum of H–like iron (9.28 keV). Analogously to GRB 950708 (Lazzati et al. 1999), the line detection implies the presence of $`0.5M_{}`$ of pure iron in the vicinity of the burster.

Observation of the line $`t_{\mathrm{obs}}`$ after the burst implies that the line emitting material must be within $`ct_{\mathrm{obs}}/(1+z)`$ from the burst site: this region must then be compact, contain $`0.1M_{}`$ only in iron, but nevertheless be optically thin to electron scattering, such that Comptonization does not broaden the line beyond the observed width. We call this the size problem.

Furthermore, if we interpret the line width as due to the velocity of a supernova remnant, the limit on the size allows to estimate the age of the remnant: for GRB 991216, $`15`$ days. At this time (Fig. 1), cobalt nuclei outnumber nickel and iron nuclei and the line would be produced mainly by cobalt, not iron, at an energy $`ϵ=7.5/(1+z)`$ keV. We call this the kinematic problem.

We discuss in section 2 the constraints implied by the line observation; we then present in section 3 three scenarios which could produce the observed line. Two of them are found to be viable only by adopting ad hoc assumptions or through fine tuning, while a third scenario, the “wide funnel" scenario, appears to be more promising. In section 4 we discuss our results.

## 2. Physical and geometrical conditions

The detection of emission features in the afterglow spectra of GRBs some hours after the GRB event poses a strong constraint on the location of the line emitting material. If the line is detected after $`t_{\mathrm{obs}}`$ from the burst explosion the material must be located within a distance $`R`$ given by

$$R\frac{ct_{\mathrm{obs}}}{1+z}\frac{1}{1-\mathrm{cos}\vartheta }\frac{1.1\times 10^{15}}{1+z}\frac{t_{\mathrm{obs}}}{10\mathrm{h}}\frac{1}{1-\mathrm{cos}\vartheta }\mathrm{cm},$$
(1)
where $`\vartheta `$ is the angle between the line emitting material and the line of sight at the GRB site. This limit has important implications, because the scattering optical depth is large,

$$\tau _\mathrm{T}=\frac{\sigma _\mathrm{T}M}{4\pi R^2\mu m_\mathrm{p}}\mathrm{\hspace{0.17em}54}\frac{(M/M_{})(1+z)^2(1-\mathrm{cos}\vartheta )^2}{\mu (t_{\mathrm{obs}}/10\mathrm{h})^2},$$
(2)
(where $`\mu =1`$, 1.2 and 2 for pure hydrogen, solar composition, and no hydrogen, respectively), and, for a remnant radial velocity of $`v=10^9v_9`$ cm s-1 the time elapsed from the SN is $`t_{\mathrm{SN}}12.5(t_{\mathrm{obs}}/10\mathrm{h}\mathrm{r})/[(1+z)(1-\mathrm{cos}\vartheta )v_9]`$ days, implying that most 56Co nuclei (and a fraction of 56Ni) have not yet decayed to 56Fe (half–lives of 77.3 and 6.08 days, respectively). In Fig. 1 we show normalized abundances of nickel, cobalt and iron as a function of time from the SN explosion.

To produce the line by frequent recombinations and ionizations, a sufficiently high ionizing flux and a large number of H–like iron ions, FeXXVI, are required. Efficient use of these ions requires that the photoionization optical depth for FeXXVI, $`\tau _{\mathrm{FeXXVI}}1`$. Using photoionization cross section $`\sigma _{\mathrm{FeXXVI}}1.2\times 10^{20}`$ cm-2, and abundance ratio $`\xi =M_{\mathrm{FeXXVI}}/M_{\mathrm{Fe}}`$, we have

$$\tau _{\mathrm{FeXXVI}}=\frac{\sigma _{\mathrm{FeXXVI}}\xi M_{\mathrm{Fe}}}{56m_\mathrm{p}4\pi R^2}=\mathrm{\hspace{0.17em}2}\times 10^3\frac{\xi }{R_{15}^2}\frac{M_{\mathrm{Fe}}}{0.1M_{}}.$$
(3)
A strict lower limit on the ionizing continuum power comes from the line flux itself. For GRB 991216, for which there is no rebursting in the X–ray afterglow (contrary to GRB 970508), assuming an illumination time of 20 hr, we require $`E_{\mathrm{ion}}>3\times 10^{49}`$ erg. Even in the case of an illuminating continuum not directly visible by us, we require that the scattered flux produced by the line emitting material does not affect the afterglow emission, i.e. it must contribute less than 10-12 erg cm-2 s-1 to the observed flux, giving the upper limit $`\mathrm{min}(1,\tau _\mathrm{T})E_{\mathrm{ion}}<1.8\times 10^{50}`$ erg.

### 2.1. Compton broadening and Thomson optical depth

If the emitting atoms are diluted in an electron cloud, the fraction of unscattered flux $`=[1-\mathrm{exp}(\tau _\mathrm{T})]/\tau _\mathrm{T}`$, while if the scattering cloud surrounds a central source the fraction $`=\mathrm{exp}(\tau _\mathrm{T})`$. If the scattering electrons have a temperature in the $`10^7`$ K range (according to the indication that the recombination continuum observed in GRB991216 may be broad, P2000), the average energy shift of line photons scattered only once is $`\mathrm{\Delta }E/E0.063(kT/1\mathrm{keV})^{1/2}`$ (Pozdnyakov, Sobol & Sunyaev 1983), already broader than the observed line width. Multiple scatterings would further broaden the line, making it increasingly difficult to detect against the X–ray continuum. If the line of GRB 991216 were made by photons escaping unscattered from a medium with $`\tau _\mathrm{T}>1`$, the problem with the line flux would be exacerbated, a factor $`\tau _\mathrm{T}`$ more iron being required.

An alternative possibility, that the electron temperature $`10^7`$ K, say $`10^6`$ K expected if the ionizing continuum were steep and extended to low energies, might conjure with a suitable value of $`\tau _\mathrm{T}`$ to yield, through Compton broadening, the observed line width. In this case, however, the centroid of the line would be redshifted (line photons are mostly backscattered by colder electrons) and the recombination continuum narrower. Due to poor statistics, the recombination continuum of GRB 991216 cannot place a firm constraint on the electron temperature, but the models in Section 3 are largely independent of the presence and width of the recombination emission continuum.

## 3. The models

We can roughly divide the models into transmission and reflection models. If we see the line in reflection, line photons come from the layer with $`\tau _{\mathrm{FeXXVI}}=`$ several222What we call FeXXVI might well be CoXXVII or NiXXVIII, see section 2.. For an iron abundance greater than the solar value, in this layer $`\tau _\mathrm{T}1`$. In general, transmission models require $`\tau _\mathrm{T}<1`$ and $`\tau _{\mathrm{FeXXVI}}1`$, while reflection models require $`\tau _{\mathrm{FeXXVI}}>\tau _\mathrm{T}`$. Each iron atom must produce $`2000`$ iron photons, and this requires an electron density larger than $`10^{10}`$ cm-3.

The large equivalent widths of the X–ray line in GRB 991216 ($`EW=0.5`$ keV) and, especially, GRB 970508 ($`EW1`$ keV), GRB 970828 ($`EW3`$ keV) and GRB 000214 ($`EW2`$ keV) favor models in which the line originates in reflection, not transmission. In reflection, in fact, the ionizing flux is always efficiently reprocessed in line photons in the $`\tau _{\mathrm{Fe}}1`$ layer, while in transmission this happens only for a particular tuning of the FeXXVI and the free electron densities.

Three alternative geometries (Fig. 2) producing lines in reflection are described below.

In reflection models, we can derive the photon line luminosity by estimating the volume $`V_{\mathrm{em}}`$ effectively contributing to the line emission, and assuming a given iron mass. If the layer contributing to the emission has $`\tau _\mathrm{T}1`$ (in order to avoid excessive Compton broadening of the line), and in this layer $`\tau _{\mathrm{FeXXVI}}`$a few (to efficiently absorb the continuum), we have $`V_{\mathrm{em}}=S/(\sigma _\mathrm{T}n_\mathrm{e})`$, where $`S`$ is the emitting surface. The line emission rate from $`V_{\mathrm{em}}`$ is then

$$\dot{N}_{\mathrm{Fe}}=\frac{N_{\mathrm{Fe}}}{t_{\mathrm{rec}}}=\frac{Sn_{\mathrm{Fe}}}{1.3\times 10^{11}T_7^{3/4}\sigma _\mathrm{T}}3\times 10^{53}\frac{(M_{\mathrm{Fe}}/M_{})}{T_7^{3/4}\mathrm{\Delta }R_{15}}\mathrm{s}^1.$$
(4)
where we assumed that the total volume is $`V=S\mathrm{\Delta }R`$ (slab or shell geometry). Eq. 4 shows that the total iron mass must be a sizable fraction of a solar mass to obtain the observed line flux ($`4\times 10^{52}`$ s-1), but less than the largest observed values, $`0.9M_{}`$ for SN 1998bw (Type Ic, Sollerman et al., 2000) and SN1991T, (Type Ia, Filippenko et al., 1992). Eq. 4 all by itself establishes that the line emitting material must be a SNR: no other known astrophysical object contains so much iron, not even the largest known stars (though these fail by a factor of a few only).

Eq. 4 has another important implication: it fixes $`M/R`$, and since $`R`$ is fixed (for a given geometry, see below) by the time–delay, the cloud density is also fixed, to within an order of magnitude. Solutions with densities much exceeding (or much below) $`10^{10}`$ cm-3 are excluded.

### 3.1. The wide funnel

If the GRB explodes within the young remnant of a supernova, we must consider two possibilities: a plerionic and a shell remnant. In the first case, we consider a wide funnel excavated in a young plerionic remnant. This can solve the size problem, since it extends to large radii but, at the same time (Eq. 1), can maintain the time–delay contained because it is naturally built close to the polar axis (assumed close to the line of sight). The geometry is sketched in Fig. 2a. Fixing the line photons rate (Eq. 4) yields $`R=6\times 10^{15}`$ cm, and thus an opening angle $`\vartheta =48^{}`$, to fit the time–delay. For any reasonable SN composition, these parameters imply $`n_\mathrm{e}>10^{10}`$ cm-3. The funnel walls are probably not straight (like in a cone geometry), but curved instead, like the surface of the coffee in a cup when it is spun up, and can be illuminated by the ionizing flux from a central source. Assuming a cone geometry for simplicity, we rewrite Equation 4 as

$$\dot{N}_{\mathrm{Fe}}=\mathrm{\hspace{0.17em}3.3}\times 10^{52}\frac{(M_{\mathrm{Fe}}/M_{})}{T_7^{3/4}(R_{15}/6)}\mathrm{tan}\vartheta \mathrm{s}^1.$$
(5)
where in this case $`R`$ (the radius of the filled remnant) has been used instead of $`\mathrm{\Delta }R`$ and $`\mathrm{tan}\vartheta `$ takes into account the geometry of the funnel. This is a lower limit, since a parabolic geometry has a larger funnel surface and we neglected the (likely) density stratification inside the remnant.

Since the funnel’s normal is not parallel to the incident photon’s momentum, radiation pressure exerts a force parallel to the surface on the layer $`\tau _\mathrm{T}1`$ (which reflects isotropically photons arriving from a specific direction). Calling $`\phi `$ the angle between the funnel’s normal and the incident photon’s arrival direction the absorbed fluence $`E_{\mathrm{ion}}`$ accelerates the funnel layer to a speed $`v_\mathrm{f}=\mathrm{sin}\phi (2E_{\mathrm{ion}}/M_{\mathrm{layer}})^{1/2}10^4E_{\mathrm{ion},50}^{1/2}\mathrm{sin}\phi `$ km s-1 when $`R=6\times 10^{15}`$ cm. Thus, ablation by radiation pressure propels the reflecting layer to velocities like those seen in GRB991216 by P2000.

The funnel model can thus explain the observed line broadening even in a relatively old SNR. For a remnant with $`v_{\mathrm{ej}}=3000`$ km s-1, a typical value for type II SNe, we find a remnant age $`t_{\mathrm{SNR}}230`$ days, enough to turn most 56Ni and 56Co into 56Fe (Fig. 1). The emitting iron is then boosted to higher velocity by the ionizing flux, circumventing the kinematical problem.

### 3.2. Back of the remnant

We consider now a shell remnant, characterized by a wide opening, so that a substantial fraction of its inner face is visible (Fig. 2b), and illuminated by burst and afterglow and, more likely, by the shock due to the fireball impact (Böttcher 2000). Line photons are produced in the layer $`\tau _{FeXXVI}`$ few. As before, the remnant may have been expanding slowly, until accelerated by burst photons. Since we see the remnant’s internal part, the size limit discussed in Section 2 is tighter, and we detect mainly redshifted photons. For a remnant distance $`R=10^{15}`$ cm and velocity 5,000 km s-1, the age is $`20`$ days, close to the 56Co peak (Fig. 1). However, the 7.5 keV 56Co line would be observed with a substantial redshift (and therefore mimic a 56Fe 6.97 keV line), if the burst photons increased the expanding velocity to $`20,000`$ km s-1 (implying that the burst emitted a few times $`10^{52}`$ erg sideways, for a 10 $`M_{}`$ remnant). In this model the observed line width of 15,000 km s-1 requires that only a limited range of projections of the radial expansion velocity vectors are observed. This solution is not convincing since it involves fine tuning between the energy produced sideways and the mass of the remnant, in order to have the correct expansion velocity, even though it explains naturally the different centroid energy of the line observed in GRB 970508: since the line is redshifted by shell expansion, we expect a distribution of observed energies as a consequence of different velocities of the remnant.

### 3.3. Back–illuminated equatorial material

We now explore the possibility of a simultaneous GRB–“supernova" explosion. Consider a scenario in which the GRB ejects and accelerates a small amount of matter in a collimated cone, while a large amount of matter is instead ejected, at sub–relativistic speeds, along the progenitor’s equator. For illustration, assume equal amounts of energy, $`10^{52}`$ erg, in both directions, and 1 M expelled along the equator. Then $`v_{\mathrm{eq}}/c=0.148E_{52}^{1/2}(M/M_{})^{1/2}`$. Massive star progenitors are always surrounded by dense material from strong winds with mass loss rates $`\dot{m}_\mathrm{w}=10^5\dot{m}_{\mathrm{w},5}`$ and velocity $`v_\mathrm{w}=10^7v_{\mathrm{w},7}`$. This wind scatters back a fraction of the photons produced by the bursts and its afterglow (Thompson & Madau 2000), ,nd, in return it is also accelerated until it reaches relativistic velocities, when scattering efficiency decreases. Thus assume that each electron (and the associated proton) scatters photons only until it reaches $`\mathrm{\Gamma }=2`$, i.e. until it has scattered a total energy of $`m_\mathrm{p}c^2`$ (i.e. $``$2,000 photons of 0.5 MeV each). In this case the scattered luminosity $`L_{\mathrm{scatt}}`$ is constant, since there are an equal number of electrons in a shell of constant width $`\mathrm{\Delta }R`$ (for a density profile $`R^2`$). This luminosity is of the order:

$$L_{\mathrm{scatt}}m_\mathrm{p}c^2\frac{\dot{m}_\mathrm{w}}{m_\mathrm{p}v_\mathrm{w}/c}=\mathrm{\hspace{0.17em}1.8}\times 10^{45}\frac{\dot{m}_{\mathrm{w},5}}{v_{\mathrm{w},7}}\mathrm{erg}\mathrm{s}^1.$$
(6)
Scattered photons illuminate the expanding equatorial matter after a time $`2R/c`$, producing X–ray line emission mostly due to K$`\alpha `$ emission from H–like 56Ni at 8.1 keV. Even if the large expanding velocity makes the transverse Doppler shift important, this requires a fine tuned velocity to redshift the 8.1 keV 56Ni line into 6.97 keV, for which reason we consider this scenario unlikely.

## 4. Conclusions

X–ray line emission features from GRBs’ afterglows give us information on the nature of their progenitors by imposing constraints on models, the most severe being how to arrange a large amount of line emitting material around the GRB site, but without large Thomson scattering opacities. A further limit comes from the line width of $`Chandra`$’s observation in GRB 991216. These observations require a large iron mass (Eq. 4), such as is seen only in SNe.

We have presented three distinct models: two (the “back of the remnant" and “back illuminated equatorial material" models) require that the observed emission line is produced by redshifted cobalt or nickel (instead of iron), and need fine tuning and/or ad hoc assumptions. The “wide funnel" model, instead, solves the size problem, and the acceleration of the line emitting material by grazing incident photons solves the kinematic problem, allowing time for cobalt to decay to iron. It implies that the GRB progenitors are massive stars exploded as supernovae months before the burst, contaminating the circum–burst environment with iron rich material. This two–step process, and the time–delay between the two steps, are predicted by the SupraNova scenario (Vietri & Stella, 1998). Alternative explanations invoke extremely iron enriched massive winds (Weth et al. 2000).

Future observations may address issues such as the presence of cobalt and nickel lines in the spectrum, the age of the remnant, the line profile, the geometry and kinematics of the emitting region, the presence of more than one line, the ionization state, the time evolution of the line and edges, all indicative of the characteristics of the illuminator. Together, this information may determine whether the line emitting material originates in a normal, albeit rare, supernova remnant or if a more exotic explosive phenomenon is required.

We thank Frits Paerels and Martin J. Rees for useful discussions.