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# Companions of old brown dwarfs, and very low mass stars Based on observations obtained at the European Southern Observatory, Paranal with the VLT UT2 (KUEYEN). ESO Proposals 68.C-0063, 67.C-0160.

## 1 Introduction

Precise measurements of the radial velocity (RV) of stars have lead to the discovery of more than 100 extrasolar planets. From these surveys it is concluded that at least 3% of G to K stars harbor giant planets (Queloz, Santos, Mayor queloz02 (2002)). The true fraction is certainly higher than that, since the mass-function for planets rises steeply towards smaller masses, and planets in long-period orbits are difficult to detect in RV-surveys. Most of the efforts for detecting extrasolar planets have hitherto been concentrated on old, solar-like F-K stars. The next logical step is to widen the view in order to find out which properties of the central star influences the presence or absence of planets. An important parameter is of course the mass of the central star. Since detecting planets in orbit around massive stars is rather difficult, the surveys should be widened to include objects of much smaller mass. A few surveys for planets of M-stars are now underway. Marcy et al. (marcy98 (1998)) have studied 24 M-dwarfs for 4 years, and found a planet with $`Msini=2.1M_\mathrm{J}`$ in orbit around the M4 dwarf Gl 876 (0.32 $`M_{\mathrm{}}`$). Delfosse et al. (delfosse98 (1998); delfosse99 (1999)) have surveyed all known M-dwarfs within 9 pc, north of -17 declination, and brighter than 15th mag in V. In total, the sample contained 136 stars. The RV-measurements had an accuracy between 10 and 70 m/s, sufficient for detecting giant planets. Apart from the planet of Gl 876 which was found independently, no other planet was found. Nearby low-mass objects are also suitable for searching long-period planets astrometrically. However, theses surveys yieled upper limits. For example, using the HST Fine Guidance Sensors, Benedict et al. (benedict98 (1998)) could exclude planets more massive than 0.3$`M_\mathrm{J}`$ and with periods of $``$ 600 days in orbit around Proxima Centauri and Barnard’s Star (0.10 and 0.12 $`M_{\mathrm{}}`$). An upper limit of the frequency of planets was also derived from microlensing data. Gaudi et al. (gaudi02 (2002)) conclude from an analysis of microlensing data that less than 33% of the M-dwarfs in the Galactic bulge have companions of 1.0$`M_\mathrm{J}`$ between 1.5 and 4 AU. Up to now, all surveys of M-dwarfs have focused on stars with masses of 0.3 $`M_{\mathrm{}}`$, or so. This is only a factor three lower than the G-dwarf surveys. In order to really find out what the influence of the mass of central star is, it is thus necessary to go to objects of much lower mass. In here we report on a survey of very-low-mass stars (VLMSs) and brown dwarfs (BDs). All of them have masses of 0.1 $`M_{\mathrm{}}`$ or less. Surveys of visual companions of BDs already have identified a number of BD-BD companions (Martín et al.martin00 (2000), Lane et al. lane01 (2001), Kenworthy et al. kenworthy01 (2001), Reid et al. reid01 (2001), Close et al. 2002a , Potter et al. potter02 (2002), Goto et al. goto02 (2002)). Additionally, a spectroscopic BD-BD companion has also been found (Basri & Martín basri99 (1999)). This binary consists of two BDs with masses of 0.06 to 0.07 $`M_{\mathrm{}}`$. The orbital period is 5.8 days, the eccentricity $`0.4\pm 0.05`$. While the aim of this project is to find out whether BDs and VLMs have planets, we will briefly review the arguments for and against the presence of giant planets in orbit around such low-mass objects first.

The first argument for the possible presence of planets in orbit around VLMSs and BDs is that these objects have accretion disks when they are young. This is the result of the work by Comerón et al. (cameron00 (2000)), who find an excess of the emission at 6.7 $`\mu m`$ for 4 out of 13 VLMSs and BDs in the Chamaeleon I star forming region. Muench et al. (muench01 (2001)) concludes from the JHK colour-colour diagram of the Trapezium Cluster in Orion that the disk-frequency of low-mass members of the cluster is 50 %, or higher. An excess of infrared emission of low-mass objects was also observed with ISOCAM in the Chameleon I dark cloud (Persi et al. persi00 (2000)). Young, low mass objects apparently not only have a passive disks but also show signs of accretion, and outflow activity like in T Tauri stars (Muzerolle et al. muzerolle00 (2000), Martín et al. martin01b (2001), Fernández & Comerón fernandez01 (2001)). Accretion from a disk seems to be present even for objects with a mass of only 8-12 $`M_\mathrm{J}`$ (Testi et al. testti02 (2002)). We thus can conclude that many young brown dwarfs have disks but are theses disks massive enough to form giant planets?

Disks of T Tauri stars have typically about 3% of the mass of the central object. If this is also true for BDs, the total mass of a a typical BD disk would be only a few $`M_\mathrm{J}`$. However, observation Cha $`H\alpha `$ 2 at 9.8 and 11.9 $`\mu m`$ show that the disks of BDs are not just scaled down versions of T Tauri star accretion disks (Apai et al. apai02 (2002)). We thus have to wait until mm-wavelength observations become available, to find out what the true masses of the disks of young BDs are. On the other hand, a small mass of the central object may help the formation of giant planets, because the small mass of the central object will result in relatively larger Roche-Lobes and larger feeding zones at typical planetary masses.

Giant planets may form either by a gravitational instability of the disk, or by accreting disk-gas onto a solid core of a few earth-masses (see review in Lin et al. lin00 (2000); Ward & Hahn ward00 (2000); Wuchterl, Guillot, Lissauer wuchterl00 (2000)). Before the discovery of the first extrasolar planets, it was generally believed that most giant planets would be found close to the so called snow-radius. The idea was that since the growth-rates of planetesimals increases at the snow radius because the amount of condensed elements increases, giant planets would also be found there (Lunine & Stevenson Lunine88 (1988)). At distances much larger than the snow-radius the formation of giant planet would then be very slow. After the discovery of massive planets close to the stars, a number of scenarios for their formation were proposed. Wuchterl (wuchterl93 (1993)) argued that the accretion of massive envelopes of giant planets points to a favorable zone inside of 0.1 AU. Another idea was that massive planets form indeed close to the snow-radius but then migrate inwards (Trilling, et al. trilling98 (1998)). According to Armitage and Bonnell (armitage02 (2002)), orbital migration also causes the so called BD-desert. These authors argue that orbital migration depends on the ratio between the disk-mass and the mass of the planet, and since the mass of the accretion disk of a 1.0$`M\mathrm{}`$ star corresponds to the mass of a BD, the orbital migration would become so strong that such an object would fall into the star. If this is true, it would imply that giant planets of BDs could not exist, because the disk of a BD seems to be about 1.0$`M_J`$.

The tidal interaction between the disk and the planet would always pull the planet inward, and we thus expect to find planets at the snow-radius, or at smaller distances from the star. The position of the snow-line has recently been calculated by Sasselov and Lecar (Sasselov & Lecar sasselov00 (2000)). The snow-radius is at 0.6 AU for solar-mass star and a passive disk. Using the formula published by Sasselov and Lecar (sasselov00 (2000)), we find that the snow-line corresponds to orbital periods between 20, and 40 days in the case of VLMSs and BDs. It is interesting to note that the surface density at the snow-radius is roughly the same for the disk of a solar-like star, and the disk of a BD. Giant planets thus are expected to have periods of 40 days or less if they exist. A one $`M_\mathrm{J}`$-planet in a circular orbit would induce RV-variations with a amplitude of 750 m/s. As discussed in Desidera (desidera99 (1999)), a planet orbiting a BD at very small distances will be tidally disrupted. This gives us a lower limit for the orbital period. For a one $`M_\mathrm{J}`$ planet orbiting an old 0.070 $`M_{\mathrm{}}`$ BD, this limit corresponds to an orbital period of 15 hours. The RV-variations induced by such a planet would be 2800 m/s. In summary, if BDs have giant planets, we expect them to have orbital periods between about half a day and 40 days. The aim of this work is to search for such objects.

## 2 Observations

Suitable targets for our project are BDs and very late-type stars close to the sun. The spectroscopic observations were carried out with the Uv-Visual Echelle Spectrograph (UVES) on the VLT Unit telescope 2 (KUEYEN) in service mode. Because the objects are extremely red, we use the setting which covers simultaneously the wavelength regions from 6670 to 8545 Å, and 8640 to 10400 Å. This wavelength regions also contains the telluric bands between 6860 to 6930 Å, and 7600 to 7700 Å which we used as a secondary wavelength reference. Before the introduction of the iodine-cell, the telluric lines were often used for similar purposes in the past. The accuracy and the limitations of the method thus have been investigated thoroughly: Using the Kitt Peak 1-m Vacuum Fourier Transform Spectrometer, Balthasar et al. (balthasar82 (1982)) have studied the line-shift of eleven telluric $`O_2`$-line in detail. The shifts were found to be 15 m/s, or less. These results agree well with results of Smith (smith82 (1982)) who find that RV-measurements of stars have typical errors of 8 m/s if the telluric lines are used as wavelength reference. Caccin et al. (caccin85 (1985)) confirm these results and find that the shifts are caused by the wind in the earth atmosphere.

Standard IRAF routines of the Echelle package were used to flat-field and wavelength calibrate the spectra using frames taken with the standard flat-field and Thorium Argon lamps. Since the objects are relatively faint, the extraction was done in a different manner than usual. In the first step we extracted each order as a two dimensional spectrum, then subtracted the sky-background in the two-dimensional images, and finally extracted the spectrum of the object. No rebinning was done in order to achieve the highest possible accuracy for the RV-measurements. Except for the sky-subtraction, the data was thus reduced in the same way as in our previous UVES observations (Joergens & Guenther joergens01 (2001)). In that run we took always two spectra of the same object directly after each other in order to remove cosmic rays. Because we always took two spectra per night, we could calculate the error from the scatter of the measurements. The result was that the errors are 90 m/s for the brighter sources. However, the objects discussed in this paper are fainter, and the S/N-ratio is significantly lower than in our previous paper. Most of the RV-measurements are thus limited by the S/N-ratio to 200-300 m/s. Table 1 gives an overview of the observations.

## 3 Limits of the masses of companions

All except one of the 25 objects were observed at least twice. The results are listed in Table 2. The first column gives the name of the star, the second the heliocentric RV of the first spectrum. Listed in the third column is the time-difference between the first and the second spectrum. The fourth column gives the difference in RV between the two spectra as measured with the cross-correlation method. The last two columns are the same for the first and third spectrum. For determining the heliocentric RV, we had to measure the position of individual spectral lines, which is of course far less accurate than using the cross-correlation. The error of these values are 1.3 km/s. In the case of LHS 2397 four spectra where taken, and in the case of LP 944-20 six. Listed in Table 2 are always the time and RV differences to the first spectrum. The errors of the difference of RVs given in Table 2 are derived from the errors of the determination of the position of the telluric lines, and the photospheric lines of the two spectra. The errors of the difference of two RVs are thus larger than the determination of the RV for each of the objects. Nevertheless, since we used the cross-correlation, the errors are still much smaller than the error of the heliocentric RV. 2MASSW J2113029-100941, LHS 292 and 2MASSW J0952219-192431 will be discussed in the next section, and LP 944-20 will be discussed together with LHS 2065 in section 5. In all other case the $`\mathrm{\Delta }RV`$ is less than 3 $`\mathrm{\Sigma }`$.

Deriving a unique upper limit for the masses of possible companions from the $`\mathrm{\Delta }`$ RV-values is not possible, because the $`\mathrm{\Delta }`$ RV-values depend on:

* the eccentricity of the orbit and if it is eccentric also on the node angle,
* the inclination of the orbit,
* the orbital period of the planet, and
* the orbital phase when the first observation was taken.

In order to avoid giving large tables for all possible combination of parameters, we prefer to discuss just a typical case. That is, we calculate the $`\mathrm{\Delta }RV`$-values for all phases, given the time-difference of the measurement, and mass of the central object. In order to limit the number of free parameters, we assume a round orbit. Given in the last column in Table 2 is then the mass of planet ($`msini`$) that would have been detected with a probability of $`50`$%. As we outlined in the introduction, we expect that giant planets have periods of 40 days or less. We thus compute the upper limit for an orbital period of 40 days. However, that introduces the problem that the upper limit could not be derived for UScoCTIO-055, and UScoCTIO-075. In these two cases we thus use a period of 30 days. Except for BRI B1507-0229, the upper limits are a few $`M_\mathrm{J}`$. However, because of all these restrictions, the upper limits given in Table 2 should not be taken as strict upper limits but as guidelines for the typical mass of companions that can be excluded. With just two or three RV-measurements there is always an orbit where $`\mathrm{\Delta }_{1,2,3}RV=\mathrm{\hspace{0.17em}0}.`$ but $`m_{companion}sini`$ is large. It is just that it is not likely that all planets of all BDs are in such orbits. We thus safely conclude that massive planets are not common for VLMSs and BDs. Possibly none of these objects is orbited by a massive planet with a period of 40 days.

Another interesting question is whether we can exclude a planet like the one of 51 Peg. The planet of 51 Peg has an $`msini`$ of 0.47 $`M_\mathrm{J}`$, and orbits the star with a period of 4.2 days. Although such a planet orbiting a 0.08 $`M_{\mathrm{}}`$ object would induce RV-variations with an amplitude of about 700 m/s, the sampling of the data allows to exclude such an object only in 10 of 23 objects (2MASSW J1237270-211748, 2MASSW J2049197-194432, 2MASSW J2113029-100941, 2MASSW J2135146-315345, BRI B0021-0214, Denis-P J0021.0-4244, 2MASSW J2013510-313651, LHS 2065, LHS 3566, UScoCTIO-085).

## 4 The spectroscopic binaries LHS 292, 2MASSW J2113-1009, and 2MAASSW J0952-1924

We took three spectra of the M6V-star 2MASSW J2113029-100941 at MJD 52106.317, 52115.107, and 52134.091. The first spectrum shows a nice Gaussian cross-correlation function. In the second spectrum the cross-correlation function is 4 km/s broader than in the first. The third spectrum then shows two peaks of about the same height and separated by 13 km/s (see Fig. 1). We thus conclude that 2MASSW J2113029-100941 is a double-line spectroscopic binary. Assuming an age of the order of 5 Gyrs and using the evolutionary tracks from Chabrier et al. (chabrier00 (2000)) the mass for both components are between 0.08 and 0.09 $`M_{\mathrm{}}`$. The distance is about 10 to 15 pc. From the separation of the peaks in the third spectrum we conclude that the orbital period has to be less than 3 years if the eccentricity is 0.4 or less.

As can be seen from the Table 2, LHS 292 shows significant RV-variations. The first and the second spectrum of LHS 292 have about the same RV, and the cross-correlation peak has the same width. In contrast to this, the cross-correlation peak of the last spectrum is 10 km/s broader, asymmetric and the centre of mass is shifted by about 9 km/s in respect to the two other spectra. The lines are also shallower in the last spectrum than in the other two. The best explanation is that LHS 292 is also a double-line spectroscopic binary where one component is fainter than the other one. In this respect it is interesting to note that LHS 292 is known to show flare activity (Mullan & Mac Donald mullan02 (2002)) despite its old age.

Reid et al. (reid02 (2002)) recently discovered that 2MASSW J0952219-192431 is a double-line spectroscopic binary. We took just one spectrum of this star which shows only a single peak.

## 5 The two active objects LP 944-20 and LHS 2065

LP 944-20 (=BRI B0337-3535) is an isolated, non-accreting, BD identified through its Li abundance and low luminosity (Martín & Bouy martin02 (2002)). The mass of LP 944-20 is estimated to be between 0.056 and 0.064 $`M_{\mathrm{}}`$, and its age is between 475 and 650 Myrs (Tinney & Reid tinney98b (1998)). Recent flux-measurements at 5, 9.8 and 11.9 $`m\mu `$ do not show any excess emission (Apai et al. apai02 (2002)), which implies that there is no disc. As pointed out by Tinney & Reid (tinney98b (1998)), LP 944-20 is one of those very late type objects that are quite inactive despite their rapid rotation ($`vsini`$ of 28 km/s). The same conclusion can be drawn from our spectra. We also derive that the object is quite rapidly rotating($`vsini=32\pm 4`$ km/s) but no infrared CaII emission lines ($`\lambda `$ 8498 Å, 8542 Å, 8662 Å) are seen. The X-ray emission in quiescence is so small that it has not been detected yet (Rutledge et al. rutledge00 (2000); Martín & Bouy martin02 (2002)). On the other hand, the object is a non-thermal radio source (Berger et al. berger01 (2001)), and a flare has been detected in the X-rays (Rutledge et al. rutledge00 (2000)). Tinney & Tolley (tinney99 (1999)) have detected small brightness variations of 0.04 mag. These are equivalent to $`T_{\mathrm{eff}}`$-variations of 20 K over the entire visible disc, or 400 K over 5% of the disc. Using the optical monitor of XMM, Martín & Bouy (martin02 (2002)) also find indication for a possible variability (standard deviation $`0.08`$ mag).

We obtained six spectra of this object. The average heliocentric velocity is $`8.3\pm 1.3`$ km/s which agrees well with $`10.0\pm 2.0`$ km/s given by Tinney (tinney98a (1998)). The $`\mathrm{\Delta }RV`$-values derived are given in Table 2. At first glance the object seems to be variable but a more detailed analysis is needed. The crucial question is whether the RV-variations are still consistent with the errors, or larger than that. As a first step we carefully derive the error of the measurements by cross-correlating the spectra of LP 944-20 with a number of different templates. We then derive the total error for each data-point from the scatter of these values, taking also the error of the telluric correction into account. Shown in Fig. 2 on the X-axis the RV-variations (absolute-value of the difference between the measured RV and the average RV), and the error of each measurement on the Y-axis. The leftmost dashed line in Fig. 2 shows the dividing line for 50%. That is, if the object is not variable, 50% of the data-points would be left of this line, and 50% right of it. However, 5 out of 6 measurements are right of this line. This indicates that the scatter of RV-variations is larger than errors of the measurements. The probability that this is just a coincidence is 0.09. For the rightmost line, it is expected that 0.3% of the data-points are right of this line and 99.7% are left of it. Again we find that 2 out of 6 measurements are on the line or even right of it. The probability that this is a chance coincidence is 0.0001. We thus conclude that the object shows RV-variations.

There are of course two possibilities: One is that this BD is in fact orbited by a planetary mass object. The other explanation is that the RV-variations are caused by spots. For stars in the Hyades, which have a similar age as LP 944-20, Paulson (paulson02 (2002)) derived a relation between $`vsini`$ and the rms-scatter of the RV. For a $`vsini`$ of 30 km/s, the rms-scatter of the RV of a star would be 80 m/s. The RV-variations of LP 944-20 are thus larger than those of stars of the same $`vsini`$. Saar et al. (saar97 (1997)) derived a relation between $`vsini`$, the filling factor, and the amplitude of the RV-variations. If we put in 1500 m/s for the amplitude of the variations, the filling-factor would be 9%. Such a large filling-factor is unusual for stars of the same age and $`vsini`$ as LP 944-20. A dark spot covering 9% of the surface of the star would not be consistent with the photometric measurements either. We can also use our spectra to measure the temperature fluctuations. As pointed out by Reid et al. (reid95 (1995)), the ratio of the fluxes in the 7042 to 7046 Å-band versus the flux in the 7126 to 7135 Å-band can be used for determining the temperatures of very late-type objects. In the original paper, this relation is derived only up to the spectral type M5. For spectral types later then M7, a similar relation can be derived. LP 944-20 has a temperature of about 2350 K which falls into the region where this relation between the flux-ratio and the temperature works well. We derived this ratio for all our spectra of LP 944-20, and find that the variations are $`20\pm 10`$ K peak-to-peak. In agreement with previous photometric data, we thus conclude that there are no big spots on this object. On the other hand, one may envision that a BD looks more like a planet than a star. For example, Saturn has a jet-stream at the equator with a peak velocity of 500 m/s. If part of the jet-stream layers are covered by clouds, RV-variations would be induced without large variations of the brightness. We thus conclude that the RV-variations are either caused by surface features that do not resemble dark sunspots, or by an orbiting body. With our data it is of course entirely impossible to derive an orbit for the hypothetical object. If the companion would have a period of less than two years, its mass would be in the planetary regime ($`13M_\mathrm{J}`$).

LHS 2065 is even more active than LP 944-20, as large flares have been observed in X-rays and in the optical on this object (Schmitt & Liefke schmitt02 (2002); Martín & Ardila martin01a (2001)). The energy released in one of the X-ray flares exceeds even the largest solar flares by an order of magnitude. Like in LP 944-20 the temperature fluctuations of $`26\pm 10`$ K peak-to-peak are small. With a distance of 8.5 pc (Monet monet92 (1992)), this object also belongs to the nearest VLMSs. Despite the similarity to LP 944-20, we do not find significant RV-variations. The RV given by Tinney (tinney98a (1998)) of 8.7 km/s agrees fairly well with the value that we derived of $`6.6\pm 1.3`$ km/s.

## 6 Discussion and conclusions

We have observed 25 BDs and VLMSs at least twice. Two objects turned out to be spectroscopic binaries, and another object which we took only one spectrum is also spectroscopic binary. The fraction of spectroscopic binaries in our sample of BDs and VLMSs thus is $`12\pm 7`$ %. For solar-type stars Abt & Levy abt76 (1976) finds that while 65% of the stars are binaries, only 9% have periods of 100 days or less. Although our sample is very small, we may conclude that the frequency of short-period binaries of VLMSs and BDs is roughly the same as that of solar-type stars. This result is also in good agreement with the results of Close et al. (2002b ) who find the same fraction of visual binaries (separations of less than 3 AU) for low-mass objects (spectral types M8 and M9) and higher mass (spectral types M0 to M6) stars. The discovery of the spectroscopic BD-BD binary PPL15 (Basri & Martín basri99 (1999)) and the numerous visual BD-BD binaries also points in the same direction.

Significant RV-variations where detected in LP 944-20. These variations could either be caused by an orbiting planet, or by surface features. Since LP 944-20 occasionally shows large flares, surface features induced by strong magnetic fields are a possibility. On the other hand, the small amplitude of the temperature variations implies that RV-variations are not caused by a normal star-spot. Additionally, LHS 2065 shows an even larger flare activity than LP 944-20, but does not show significant RV-variations.

For the other 19 objects, we do not find significant RV-variations. While it is impossible to strictly exclude an orbiting planet from sparsely sampled RV-data, we find that it is unlikely that these objects are orbited by planets with the mass of a few $`M_\mathrm{J}`$, and periods of 40 days or less. This result is interesting because if VLMSs and BDs have giant planets, these are expected to have periods of 40 days or less. While it is certainly not possible to exclude the presence of massive planets in orbit around VLMSs and BDs, this work is another piece of evidence that a number of giant planets in orbit around low-mass objects is equal to or less than that of higher mass stars.

###### Acknowledgements.

We would like to thank the ESO staff for carrying out the service observations for all this work. We thank the referee Eduardo Martín for very helpful comments and suggestions for improving the paper.


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# Feshbach resonance in dense ultracold Fermi gases

## Abstract

We propose a coherent framework allowing to deal with many-body effects in dense ultracold Fermi gases in the presence of a Feshbach resonance. We show that the simple effect of Pauli exclusion induces a strong modification of the basic scattering properties, leading in particular to an energy dependence of the effective scattering length on the scale of the chemical potential. This results in a smearing of the Feshbach resonance and provides a natural explanation for recent experimental findings.

PACS numbers : 03.75.Fi, 05.30.Fk, 32.80.Pj, 67.90.+z

Besides the continuing progress in understanding Bose Einstein condensation in ultracold bosonic atomic gases, the exploration of similar dense  fermionic systems has received recently a strong impetus from experiments reaching the strongly degenerate regime with mixtures of fermions in two different hyperfine states . A main purpose in exploring these systems is the search for a transition to a BCS superfluid . A particularly fascinating possibility of experimentally controling the strength of the interaction, already demonstrated in Bose systems, has been used in these last experiments. It consists in working in the vicinity of a Feshbach resonance  where the scattering length, directly linked to the interaction, depends strongly on the applied magnetic field. It has been emphasized recently  that the strong interaction obtained in the vicinity of this resonance, together with the Bose condensation of the molecules corresponding to the underlying bound state, could be of major interest for the BCS transition.

In the present paper we set up a theoretical framework for handling many-body effects in the presence of a Feshbach resonance. As a first consequence we show that the simple effect of Pauli exclusion explains qualitatively that the Feshbach resonance is strongly smeared for degenerate gases, as it appears experimentally . Here we will restrict ourselves for simplicity to the case where the (quasi) bound state responsible for the resonance is not thermally occupied, which corresponds to a negative effective scattering length. Similarly we will consider only the normal state although our formalism can be extended to the superfluid state.

First we model the Feshbach resonance in the following way. The Feshbach resonance  is actually produced by the somewhat complex interplay between the spin (electronic and nuclear) and orbital degrees of freedom. However in order to have an understanding of the physics linked to this resonance, it is convenient to use a simple modeling where the spin degrees of freedom are no longer involved. One can think that the resonance occurs because there is a (quasi) bound state caused by the existence of a deep well in the atomic interaction potential at short distances. One will indeed have a bound state, corresponding physically to the formation of a molecule, if this well is essentially isolated from the large distance region by a high barrier with very small transmission probability. Clearly this model behaves phenomenologically exactly in the same way as a Feshbach resonance  .

On the other hand we are only interested in the effect of this molecular state on the scattering of two atoms, and we will ignore the effect of the other atoms on these two when they are close together. This is reasonable since these other atoms will be most of the time far away and will not perturbe the two atoms we consider. In other words we make use of the fact that the gas is dilute on the scale of the molecular state. Naturally this means that we ignore for example the possibility that three atoms are close together, which would require additional ingredients in the description.

We further simplify our description by separating the possible distance between the two particles in two domains. Either they are far away and interact by the long range part of the potential (this range will be denoted by index 1). Or they are quite close and interact through the deep well of the potential (this is noted by index 2). More precisely one can define the boundary between the two domains as being at some distance R, large compared to the molecular size but small with respect to interparticle distance. Then instead of describing exactly the transition from domain 1 to domain 2, we assume that a term in the Hamiltonian gives rise to a matrix element producing this transition. We note that this problem is actually quite similar to the one raised by tunneling of electrons between two metallic electrodes through an insulating barrier and our approach is at the level of the tunneling Hamiltonian  . It is actually known that this simple modeling can be improved up to the exact problem, and that many-body effects can also be included in this theory . However this does not seem necessary in the present case and our simple modeling should be a quite enough.

To be more specific now consider first the problem with the center of mass of the two atoms at rest, so we deal with a one body problem with interparticle separation $`𝐫`$ and reduced mass $`m_r=m/2`$. The parts of the Hamiltonian $`H`$ corresponding respectively to domain 1 and 2 are:

$`H_{11}={\displaystyle \frac{𝐩^2}{2m_r}}+V_1(𝐫)H_{22}={\displaystyle \frac{𝐩^2}{2m_r}}+V_2(𝐫)`$ (1)
where $`V_1(𝐫)`$ and $`V_2(𝐫)`$ are the interaction potential at long and short distance respectively. For example $`V_1(𝐫)`$ gives rise to a scattering length $`a_{bg}`$ while $`V_2(𝐫)`$ produces the molecular state. Then we describe hopping between the two domains by the non-local term:

$`H_{12}(𝐫,𝐫^{})=t(𝐫,𝐫^{})`$ (2)
with $`H_{21}=H_{12}^{}`$. Since the purpose of $`t(𝐫,𝐫^{})`$ is just to make the particle cross the boundary between domain 1 and 2, we can assume it to be short-ranged around this boundary.

Let now $`G_{11}^0(𝐫,𝐫^{},\omega )`$ be the propagator corresponding to $`H_{11}`$, at frequency $`\omega `$ (we take $`\mathrm{}=1`$) and similarly $`G_{22}^0(𝐫,𝐫^{},\omega )`$ the propagator corresponding to $`H_{22}`$. Physically they describe the motion either at long or short distance, without the possibility to hop between the two domains. We treat now exactly the effect of the hopping term. We introduce the full propagator $`G(𝐫,𝐫^{},\omega )`$ corresponding to $`H`$. If $`𝐫`$ and $`𝐫^{}`$ are large (we call again $`G_{11}`$ the corresponding propagator), the particle can propagate either by staying in domain 1 (this is described by $`G_{11}^0`$) or, after a stay in domain 1, by making a first hop to domain 2 and then propagating by any means back to domain 1. This leads to the following equation between operators:

$`G_{11}=G_{11}^0+G_{11}^0tG_{21}`$ (3)
where a same frequency is understood in all the propagators. We have a similar relation for propagation between domain 2 and 1, except that hoping is now required (because $`G_{21}^0=0`$):

$`G_{21}=G_{22}^0t^{}G_{11}`$ (4)
Carrying Eq.(4) into Eq.(3) gives:

$`G_{11}=G_{11}^0+G_{11}^0tG_{22}^0t^{}G_{11}`$ (5)
which is an integral equation for $`G_{11}`$.

This can now be simplified if we take into account that a single bound state of $`H_{22}`$, corresponding to the Feshbach resonance we are interested in, is relevant. All the other bound states are supposed to be very far away. This allows us to make, in the energy range we are interested in, a single pole approximation for $`G_{22}^0`$:

$`G_{22}^0(𝐫,𝐫^{},\omega )={\displaystyle \frac{\phi (𝐫)\phi ^{}(𝐫^{})}{\omega E_0+iϵ}}`$ (6)
where $`\phi (𝐫)`$ is the wavefunction of the bound state and $`E_0`$ its energy. This makes Eq.(5) explicitely soluble because $`G_{22}^0`$ becomes basically a projector on the bound state. One finds:

$`G_{11}=G_{11}^0+{\displaystyle \frac{1}{\omega E_0\delta E_0}}G_{11}^0t|\phi ><\phi |t^{}G_{11}^0`$ (7)
where $`\delta E_0=<\phi |t^{}G_{11}^0t|\phi >`$ is a complex quantity.

Let us assume for simplicity that there is no background scattering, i.e. the long distance potential $`V_1`$ is zero. In this case $`G_{11}^0`$ is just the free particle propagator. The corresponding T-matrix is then given by the last term in Eq.(7) without the $`G_{11}^0`$ operators. For the scattering we are interested in, we look for matrix elements between plane waves with very small wavevectors compared to the molecular scale. Since $`\phi (𝐫)`$ and $`t(𝐫,𝐫^{})`$ are short-ranged we can as well take these wavevectors to be zero. This leads to a numerator equal to $`|w|^2`$ with $`w=𝑑𝐫𝑑𝐫^{}t(𝐫,𝐫^{})\phi (𝐫^{})`$. The denominator gives a pole for $`\omega =E`$ with $`E=E_0+\delta E_0`$, corresponding to the resonance produced by the bound state. The real part Re$`E`$ gives the physical energy $`\omega _0`$ of the resonance, which is the one actually measured experimentally. So we do not have to worry about calculating Re$`\delta E_0`$. The imaginary part gives the width of the resonance due physically to the possible decay, induced by $`t`$, of the molecule into two atoms. Introducing the Fourier transform $`G_𝐤^0`$ of the free particle propagator, this imaginary part will come from Im$`G_𝐤^0=\pi \delta (\omega ϵ_𝐤)`$ with $`ϵ_𝐤=k^2/2m_r`$, physically linked to the density of final states for the decay. Since we are concerned with low energy $`\omega `$, the wavevector must be small and the matrix elements coming from $`t|\phi >`$ in the above expression of $`\delta E_0`$ can again be evaluated for zero wavevector, which introduces again $`|w|^2`$. Finally we obtain for the corresponding scattering amplitude:

$`f(\kappa )={\displaystyle \frac{1}{(\omega \omega _0)/\gamma +i\kappa }}`$ (8)
to be evaluated on the shell $`\omega =\kappa ^2/2m_r`$. In this expression we have set $`\gamma =m_r|w|^2/2\pi `$. We find in particular in Eq.(8) that Im$`f^1(\kappa )=\kappa `$ as required by unitarity. Evaluating Eq.(8) at zero energy gives the scattering length $`a=\gamma /\omega _0`$. Strictly speaking the Feshbach resonance corresponds to the situation where the above resonance occurs at zero energy $`\omega =0`$. This occurs for $`\omega _0=0`$, i.e. for an infinite scattering length. Experimentally $`\omega _0`$ is controlled by the applied magnetic field. Naturally this result for the scattering amplitude is well known , as well as this general way of modeling the Feshbach resonance  as a simple switch between molecular state and diffusion states. We have just reformulated this approach in a way which lends itself conveniently to generalization in order to include many body effects.

We turn now to the case of a dense Fermi gas and assume again for simplicity that there is no background scattering. As we have already mentionned we take advantage that the gas is dilute on the molecular scale to neglect the effect of the other atoms when two atoms are scattering due to the Feshbach resonance. In other words we will take for the effective interaction the same as the one we had only two atoms present, namely $`\mathrm{\Gamma }_{00}=|w|^2/(\omega E_0)`$ as it results from Eq.(5). This is equivalent to retain only ladder diagrams for the short range potential. We note that this effective interaction is analogous to the one due to phonon exchange in standard superconductors, although there are differences. Actually we believe that this description should still be correct even if we take into account the perturbation due to the other atoms, provided it is not too strong. In this case we will still have resonant scattering, with possibly a shift in its energy position, a change in its width and its coupling strength. This can be accounted for by a modification of the effective parameters of the resonance. Moreover we will already find in our description a modification of the position and of the width. So the small perturbation due to the other atoms will possibly give a small quantitative change, but not a qualitative one. Naturally $`\omega `$ in our expression for $`\mathrm{\Gamma }_{00}`$ is the energy for the center of mass of the two atoms at rest. If their total momentum is $`𝐊`$ and their total energy $`\omega `$ we have to discount the energy associated with the center of mass motion and write $`\mathrm{\Gamma }_{00}(\mathrm{\Omega })=|w|^2/(\mathrm{\Omega }E_0)`$, with $`\mathrm{\Omega }=\omega +2\mu K^2/4m`$. In this last expression we have just taken into account that we will take in the following the origin of the single particle energy at the chemical potential $`\mu `$, which produces a change $`2\mu `$ for the energy of two atoms.

We will now explore the simplest consequences of this interaction by ignoring fluctuation-like effects and analogous terms, and taking merely $`\mathrm{\Gamma }_{00}`$ as irreducible vertex. With this assumption we can write the Bethe-Salpeter equation for the full vertex $`\mathrm{\Gamma }(\omega ,K)`$, which is directly related to the scattering amplitude, as:

$`\mathrm{\Gamma }(\omega ,K)=\mathrm{\Gamma }_{00}(\mathrm{\Omega })+\mathrm{\Gamma }_{00}(\mathrm{\Omega })\mathrm{\Pi }(\omega ,K)\mathrm{\Gamma }(\omega ,K)`$ (9)
where $`\mathrm{\Pi }(\omega ,K)`$ describes the propagation of two atoms and is given, in terms of the full thermal propagator of an atom $`G(\omega ,𝐤)`$, by:

$`\mathrm{\Pi }(\omega ,K)=T{\displaystyle \underset{n}{}}{\displaystyle \frac{d𝐤}{(2\pi )^3}G(i\omega \omega _n,𝐊𝐤)G(\omega _n,𝐤)}`$ (10)
with $`\omega _n`$ = $`(2n+1)\pi T`$ being the Matsubara frequency. We have written Eq.(9) in a simple way by taking already into account that the full vertex $`\mathrm{\Gamma }`$ depends only, in our case, on the total energy $`\omega `$ and the total momentum $`𝐊`$ of the scattering atoms. This results from the fact that the irreducible vertex $`\mathrm{\Gamma }_{00}(\mathrm{\Omega })`$ has itself this property. We can more simply rewrite Eq.(9) as:

$`\mathrm{\Gamma }_{00}^1(\mathrm{\Omega })=\mathrm{\Gamma }^1(\omega ,K)+\mathrm{\Pi }(\omega ,K)`$ (11)
We will now eliminate the pole location $`E_0`$ in $`\mathrm{\Gamma }_{00}`$, which is not an observable quantity, in favor of the physical energy $`\omega _0`$ of the resonance, which is directly related to the scattering length as we have seen. This is done by writing Eq.(11), at zero temperature T, for the case of two atoms in vacuum (implying $`\mu =0`$), at zero energy $`\omega =0`$ and momentum $`𝐊=0`$. In this case $`G(\omega _n,𝐤)`$ becomes the free propagator $`(i\omega _nϵ_k)^1`$ and the frequency summation in $`\mathrm{\Pi }`$ becomes an easy integration. On the other hand for two atoms in vacuum $`\mathrm{\Gamma }(\omega ,K)`$ becomes $`\mathrm{\Gamma }_0(\mathrm{\Omega })|w|^2/(\mathrm{\Omega }\omega _0)`$, which is essentially the T-matrix. Hence in this particular situation Eq.(11) reduces to:

$`E_0/|w|^2=\omega _0/|w|^2{\displaystyle \frac{d𝐤}{(2\pi )^3}\frac{1}{2ϵ_k}}`$ (12)
Actually this equation is just equivalent to $`\omega _0=E_0+\mathrm{Re}\delta E_0`$. Subtracting Eq.(12) from Eq.(11) we obtain:

$`\mathrm{\Gamma }^1(\omega ,K)=\mathrm{\Gamma }_0^1(\mathrm{\Omega })\mathrm{\Pi }(\omega ,K){\displaystyle \frac{d𝐤}{(2\pi )^3}\frac{1}{2ϵ_k}}`$ (13)
Taken together the last two terms of the r.h.s. of Eq.(13) give an integral which converges for large values of $`k`$, while each term separately is divergent. However this divergence is not a real problem. It would not be present if we had kept the $`k`$ dependence of $`<𝐤|t|\phi >`$ instead of making $`𝐤=0`$ at the outset. Eq.(13) makes clear a general feature, namely the scattering amplitude depends not only on the total energy $`\omega `$ of the two particles, but also on their total momentum. This is due to the term $`\mathrm{\Pi }(\omega ,K)`$ which gives the effect of the other fermions on the scattering process. In other words Galilean invariance for this process is obviously lost because of the presence of the Fermi sea. It is clear physically that the existence of the Fermi sea wil be unimportant when $`𝐊`$ is very large. On the other hand we expect this feature will be most important for $`𝐊=0`$ and we will consider only this situation in the following.

Quite remarkably the modifications produced by the other fermions are already very important when the effect of the interactions is omitted. This corresponds to the modification of the scattering due to Pauli exclusion. We will restrict ourselves to this particular problem in the rest of the paper. In this case we have $`G(\omega _n,𝐤)=(i\omega _nϵ_k+\mu )^1`$ and the calculation of $`\mathrm{\Pi }(\omega ,K)`$ can be reduced to a single integration over the momentum $`k`$. It is convenient to use reduced units to display this result. We take $`\mu `$ as our energy scale and $`k_0`$ as a scale for wavevector defined by $`\mu =k_0^2/2m`$ (this is the Fermi wavevector at $`T=0`$ and not much different at low temperature). We introduce the reduced wavevector $`x=k/k_0`$, the reduced energy $`\overline{\omega }=\omega /\mu `$ and reduced temperature $`\overline{t}=T/\mu `$. Then Eq.(13) becomes:

$`{\displaystyle \frac{2\pi ^2}{mk_0}}{\displaystyle \frac{1}{\mathrm{\Gamma }(\omega ,0)}}={\displaystyle \frac{1}{\lambda }}{\displaystyle \frac{\overline{\omega }+2}{\overline{W}}}+{\displaystyle _0^{\mathrm{}}}𝑑x[1{\displaystyle \frac{x^2}{x^21\overline{\omega }/2}}\mathrm{tanh}{\displaystyle \frac{x^21}{2\overline{t}}}]`$ (14)
where in the last term $`\overline{\omega }`$ has to be understood with an infinitesimal positive imaginary part. Except for the factor $`\pi /2k_0`$ this is just the inverse $`f^1`$ of the effective scattering amplitude for our problem. We have introduced the coupling constant $`\lambda =2k_0|a|/\pi `$, also related to the detuning $`\omega _0`$ by $`\lambda =(2/\pi )W/\omega _0`$ with $`W=\gamma k_0`$ being the energetic (half) width of the resonance line for a wavevector $`k_0`$. We have used the reduced width $`\overline{W}=(2/\pi )W/\mu `$. If we consider the specific case of 6Li , the most heavily explored experimentally, the standard energy width of the Feshbach resonance is given  by $`\gamma /|a_{bg}|`$ where $`a_{bg}`$ is the high field limit of the scattering length, of order of 100 nm. It is experimentally of order of 100 G, which translates into an energy of 10 mK. If we consider dense gases for which we have $`k_0|a_{bg}|1`$, this gives $`W`$ 10 mK. Since we will have at most experimentally $`\mu `$ 10$`\mu `$K, we see that $`\overline{W}10^3`$. Since we are interested in reduced energy $`\overline{\omega }`$ of order 1, this makes the second term of the r.h.s. completely negligible and we omit it from now on. The same is likely to be true in most useful cases of Feshbach resonance. Note however that this term is necessary if we want to find in the lower complex plane the pole corresponding to the Feshbach resonance.

Let us call $`I(\overline{\omega })`$ the integral in Eq.(14). The imaginary part of the r.h.s. is easily found to be Im$`I(\overline{\omega })=(\pi /2)R\mathrm{tanh}(\overline{\omega }/4\overline{t})`$ with $`R=(1+\overline{\omega }/2)^{1/2}`$, and is plotted in Fig. 1. At zero temperature with no Fermi sea, this would give us back the imaginary part in Eq.(8). We see that, in addition to $`\overline{\omega }=2`$ corresponding to zero kinetic energy, this imaginary part is zero for $`\overline{\omega }=0`$, that is at the chemical potential. This is expected on general grounds since injecting particles at this energy does not perturb equilibrium and so does not lead to decay. More generally the $`\mathrm{tanh}(\overline{\omega }/4\overline{t})`$ can be understood as the decrease of the scattering resulting from Pauli exclusion on the final state, together with the existence of reverse processes, both due to thermal occupation.

Re$`I(\overline{\omega })`$ is plotted in Fig. 1 for various reduced temperatures. After adding the term $`1/\lambda `$ and multiplying by the factor $`\pi /2k_0`$, we can consider the result as the inverse of an effective scattering length $`a_{eff}^1`$ for two atoms. When $`\lambda `$ is of order of unity or larger, we see as naturally expected that the scale for this scattering length is the only one left in the problem, namely $`1/k_0`$. As seen in the figure $`a_{eff}^1(\overline{\omega })`$ has a strong energy dependence on the scale of the Fermi energy $`E_F`$. This is in contrast with the case of two isolated atoms seen in Eq.(8), where in the same energy range the real part of $`f^1`$ is a constant equal to the scattering length $`a^1`$ (except if $`\omega _0`$ is of order $`E_F`$ that is extremely near the Feshbach resonance). This means that an essential simplification in the scattering properties effectively disappears. Indeed for ultracold atoms scattering is characterized by a single parameter, namely the scattering length $`a`$. Now because of the Fermi sea the energy scale $`E_F`$ appears and the scattering amplitude gets a complex energy dependence, which depends also on temperature. An immediate consequence is that physically the Feshbach resonance is actually washed out by the Fermi sea. Indeed instead of having for all possible scattering atoms a diverging scattering length, and correspondingly a zero Re$`f^1`$, we have a Re$`f^1`$ which is of order $`1/k_F`$ and depends on the energy of the two considered atoms (as well as their momentum as we have seen). This occurs as soon as $`\lambda `$ is not small. In particular nothing special occurs right at the Feshbach resonance when $`\lambda ^1=0`$. This provides a simple explanation to the experimental observations  that the resonance is not seen when the magnetic field is swept through its assumed location when the gas is dense enough to be in the degenerate regime. Naturally the inhomogeneity due to the varying trapping potential is an additional source of smearing since the energy scale $`\mu `$ for the scattering is space dependent.

We look now more strictly for a resonance where the scattering amplitude diverges, which for two isolated atoms occurs at zero energy at the Feshbach resonance $`a^1=0`$. So we require that both the real and the imaginary part of $`\mathrm{\Gamma }(\omega ,0)^1`$ are zero in Eq.(14). It is easy to see that, for $`\overline{\omega }=2`$, the real part of the integral in Eq.(14) is always positive so Re$`f^1>0`$ for $`a<0`$. So the only possible resonance occurs at the chemical potential $`\overline{\omega }=0`$. In this case the condition that Re$`f^1=0`$ in Eq.(14) coincides with the well-known condition for the BCS pairing instability. In particular, at $`T=0`$, the logarithmic divergence of Re$`f^1`$ which occurs for $`\overline{\omega }=0`$ is a mark of this instability. It is known that this pairing instability is basically due to Pauli exclusion by the Fermi sea on low energy states, which produces a shift from a 3D situation to an effective 2D physics. We can understand qualitatively the strong energy dependence of the scattering amplitude we have found above as a manifestation of this 2D physics. Naturally, since we have not included interactions, the value of the critical temperature $`T_c`$ we have for the pairing instability is just the standard one , and it does not contain lower order fluctuation effects  nor higher orders and self-energy effects considered in recent calculations . Obviously our calculation is no longer strictly valid below $`T_c`$ since we should deal with the superfluid state, which can be done as we have already mentionned. However this is not an important restriction for our present purpose since we want to stress the strong frequency dependence of Re$`f^1`$ on the scale of $`E_F`$, which will clearly remain at least qualitatively valid in the superfluid state. In the same spirit we have not included interactions, but they will not change the basic Pauli exclusion physics. We can not expect interactions to remove the energy dependence of the scattering and our qualitative conclusion will remain unchanged.

In conclusion we have presented a coherent framework which allows to deal with many-body effects in the presence of a Feshbach resonance. As a simple consequence we have shown that the mere result of Pauli exclusion, which results from Fermi statistics, induces a strong modification of the scattering properties. It is clear that this modification is a necessary ingredient in the physical understanding of these systems since Pauli exclusion can not be ignored. This modification results in a smearing of the Feshbach resonance and provides a natural explanation for recent experimental findings.

We are very grateful to Y. Castin, C. Cohen-Tannoudji, J. Dalibard, X. Leyronas, C. Mora and C. Salomon for very stimulating discussions.

* Laboratoire associé au Centre National de la Recherche Scientifique et aux Universités Paris 6 et Paris 7.


text:
# Correlated Doping in Semiconductors: The Role of Donors in III-V Diluted Magnetic Semiconductors

## I Introduction

The Mn doping of the III-V semiconductors has two principal effects in the III-V diluted magnetic semiconductors (DMS). The correlated d-electrons at Mn atoms form local magnetic moments and the hybridization of the d-states with the band states results in various magnetoelectric and magnetooptical phenomena Ohno99  . In addition, Mn atoms substituted for a trivalent cation act as acceptors and introduce holes into the valence band. It is now generally accepted Dietl00  that the ferromagnetic coupling between the local moments in the III-V DMS is mediated by the mobile holes in the valence band.

In reality, however, the number of the holes is much smaller than the nominal concentration of Mn Beschoten99 ; Edmonds02  This indicates that a large amount of compensating donors is present, with a strong effect on both conductivity and Curie temperature of these materials. As pointed out in Maca02 , the nearly constant (or even decreasing) doping efficiency of order $`0.10.2`$ can be explained only assuming that the number of the donors increases proportionally to the concentration of Mn. This was the reason to suggest that Mn atoms in the interstitial positions - being double donors - might have a principal role in the compensation Masek01 .

Another favorite candidate for the compensating donor is an As antisite defect. These defects are well known in crystals grown with an excess As, in particular in the (Ga,Mn)As films Shimizu99 . So far, however, there was no reason to expect any correlation between the concentration of As antisites and the concentration of Mn.

Only recently, an increase of the number of the As antisites was indicated by comparing Curie temperature obtained from ab initio calculations for (Ga,Mn,As)As mixed crystals Kudrnov02  with experimental data. This finding opens a question whether and why the number of the As antisites is correlated with the level of Mn doping.

We investigate the correlation between the donors and acceptors in partly covalent III-V semiconductors such as GaAs. The cohesion energy of the covalent networks has a maximum if the Fermi energy lies within a band gap (Ioffe–Regel’s rule Ioffe ) . Whenever the Fermi energy is situated in the valence or conduction band the strength of the bonds is reduced because the unfilled bonding states or occupied antibonding states appear, respectively. It is natural to expect that this mechanism, connected with the changes of the Fermi energy position in dependence on the compensation, leads to some kind of acceptor - donor correlation.

## II Correlation energy

We consider a crystal doped with both acceptors and donors. For simplicity, we assume that both acceptors and donors are substitutional impurities, which is the case of both As antisites and Mn in GaAs. Their concentrations are $`x_A`$ and $`x_D`$, respectively. The total energy of the doped crystal, normalized to a unit cell, is $`W(x_A,x_D)`$. We show first that the derivatives of $`W(x_A,x_D)`$ with respect to the concentrations $`x_A`$ and $`x_D`$ determine the formation energies of the defects, and also the correlation energy of the co-doping.

We start with a large unit cell (LUC) consisting of $`N`$ unit cells of the mixed crystal. The formation energy $`E^A`$ of an acceptor A is defined as the reaction energy of the substitution process

LUC(X) \+ A $``$ LUC(A) \+ X.

Here, LUC(A) is a large unit cell with one extra acceptor A replacing an atom X of the original LUC(X). In our notation, the corresponding reaction energy is

$$E^A(x_A,x_D)=N(W(x_A+1/N,x_D)W(x_A,x_D))+E_{atom}(X)E_{atom}(A).$$
(1)
The last two terms in Eq. (1) are the total energies of free-standing atoms X and A, respectively. The additional constant $`E_{atom}(X)E_{atom}(A)`$, though crucial for the correct absolute value of the formation energy, does not depend on the actual composition of the material and so it is not important for the concentration–dependent effects we have in mind. With increasing size of the large unit cell, $`N\mathrm{}`$, the first term in Eq. (1) approaches the derivative of $`W(x_A,x_D)`$ with respect to $`x_A`$. We have

$$E^A(x_A,x_D)=\frac{W(x_A,x_D)}{x_A}+E_{atom}(X)E_{atom}(A),$$
(2)
in a close analogy with the definition of the chemical potential. Similarly, the formation energy of a donor D substituting for an atom Y is

$$E^D(x_A,x_D)=\frac{W(x_A,x_D)}{x_D}+E_{atom}(Y)E_{atom}(D),$$
(3)
Finally, the compositional dependence of the formation energies can be characterized by the correlation energy

$$K(x_A,x_D)=\frac{E^A}{x_D}=\frac{E^D}{dx_A}=\frac{^2W(x_A,x_D)}{x_Ax_D}.$$
(4)
The correlation energy can be alternatively, for finite large unit cells, expressed in terms of the four total energies corresponding to the reference LUC(XY) and to related systems with an extra acceptor (LUC(AY)), extra donor (LUC(XD)), and both acceptor and donor (LUC(AD)),

$$K=W\{LUC^{(AD)}\}W\{LUC^{(AY)}\}W\{LUC^{(XD)}\}+W\{LUC^{(XY)}\}$$
(5)
The correlation energy $`K(x_A,x_D)`$ is positive if the formation energy of one impurity increases in the presence of the other. This means, in the case of semiconductors, that the material tends to be either n-type or p-type rather than a compensated semiconductor. On the other hand, negative correlation energy indicates that the presence of impurities of one kind makes the incorporation of the other dopants easier. In this case we can speak about a preferential compensation.

To investigate the correlation among the dopants, we use the coherent potential approximation (CPA) CPA . There are two reasons for this. First of all, CPA describes the configurationally averaged behavior of the mixed systems rather than particular arrangements of the impurities. This fits well to the thermodynamical Yoffe-Regel mechanism. In addition, the CPA is applicable to impure crystals with arbitrary concentrations of the dopants and it is particularly suitable for the description of the compositional dependence of the electronic properties.

## III Results

We considered a series of multicomponent mixed crystals Ga1-x-yAxDyAs with acceptors A=Mn, Zn and donors D=As, Sn. The highly degenerate nonmagnetic mixed crystals with Zn were studied in parallel to the diluted magnetic semiconductor (Ga,Mn)As to make clear that the acceptor–donor correlation does not depend on the presence of the magnetic moments. With our choice, all substitutions take place in the cationic sublattice. Only doping giving p–type materials was considered.

The ab initio TB-LMTO version of the CPA LMTOCPA  was used to calculate the electronic structure of the impure crystals and of their total energies. To obtain the derivatives of the total energy with respect to the concentrations, we varied both $`x`$ and $`y`$ on a fine mesh with $`\delta x,\delta y=0.005`$.

Table I summarizes the calculated correlation energies $`K(x,0)`$. The correlation energy of the co–doping is negative in all considered materials. The absolute value of $`K`$ is of order of a few electronvolts and it generally decreases with increasing level of the doping. The weakest correlation if found in (Ga,Mn)As compensated with Sn. The correlation energies for Sn are approximately two times smaller than the correlation energies for the As antisite, which is a double donor, as expected.

TABLE I
Correlation energy for acceptors (A) and donors (D) in p–type mixed crystals Ga1-xAxAs at various levels of p–type doping.

| x | A=Mn, D=As | A=Zn, D=As | A=Mn, D=Sn |
| --- | --- | --- | --- |
| 0.04 | -3.36 eV | -5.48 eV | -1.39 eV |
| 0.05 | -2.67 eV | -4.67 eV | -1.22 eV |
| 0.06 | -2.21 eV | -4.19 eV | -1.09 eV |

The negative correlation energy of the co-doping means that the formation energies of both acceptors and donors decrease in the presence of the compensating impurities. This is shown explicitely for the substitutional Mn and for the As antisite defect in Figs. 1 and 2. To avoid the technical problem with the additional constants in Eqs. (2,3), we do not plot the entire formation energies ($``$ 2 eV), but only their changes with respect to the reference material, mostly Ga0.96Mn0.04As.

Fig. 1 shows how the formation energy of the As antisite defect changes with the concentration of Mn. In addition to the main series of the data for Ga1-xMnxAs we considered also a series of mixed crystals Ga0.99-xMnxAs0.01As already containing a small portion of the As antisites. In both cases, formation energy is reduced by approx. 0.1 eV if the Mn concentration increases by a few atomic percent.

The formation energy of the substitutional Mn was calculated for two series of mixed crystals, Ga0.96-yMn0.04AsyAs and Ga0.94-yMn0.06AsyAs. Its variation with increasing ammount of the As antisites is shown in Fig. 2. The changes of the formation energy are again of order of 0.1 eV.

To explain the results we turn to a simple model. In the one-electron picture, the total energy can be expressed in terms of the density of states $`g(E)`$,

$$W=_{\mathrm{}}^{E_F}g(E)(E_FE)𝑑E.$$
(6)
The dependence of $`W(x_A,x_D)`$ on the chemical composition arises both from the redistribution of the electron states in the valence band due to the impurities and from the changes of the position of the Fermi level. In the case that $`g(E_F)`$ does not change much with the chemical composition, the total energy depends on the concentrations of the impurities mostly via the position of the Fermi level. Because the extra acceptors (donors) push the Fermi level to lower (higher) energies, the correlation energy for the acceptor-donor co–doping is expected, according to Eqs. (5) and (6), to be always negative. Morever, as the variations of the $`E_F`$ are inversely proportional to $`g(E_F)`$, one can expect that also $`Wg(E_F)const.`$. This is in a good agreement with the calculated decrease of the correlation energy with increasing concentration of Mn (cf. Table I).

## IV Summary

We showed that the formation energy of As antisite defects in GaAs decreases with increasing concentration of Mn or Zn in the cationic sublattice. The formation energy is reduced by approx. 0.1 eV so that the number of these native defects can be largely enhanced in the presence of Mn. This effect may contribute to the self-compensation behavior of (Ga,Mn)As mixed crystals.

At the same time, the formation energy of the substitutional Mn is similarly reduced in the presence of the As antisites or by intentional co–doping with Sn. This can be interpreted that the presence of the donors, either native defects or intentional dopants, is important for an improved solubility of Mn in III-V materials.

Finally, the correlation between donors and acceptors seems to be a general feature tending to a selfcompensation.

###### Acknowledgements.

The financial support was provided by the Academy of Sciences of the Czech Republic (Grant No. A1010214), by the Grant Agency of the Czech Republic (202/00/0122), and by RTN project ”Computational Magnetoelectronics” of the European Commission (HPRN-CT-2000-00143).


text:
# The nature of Feshbach molecules in Bose-Einstein condensates

## Abstract

We discuss the long range nature of the molecules produced in recent experiments on molecular Bose-Einstein condensation. The properties of these molecules depend on the full two-body Hamiltonian and not just on the states of the system in the absence of interchannel couplings. The very long range nature of the state is crucial to the efficiency of production in the experiments. Our many-body treatment of the gas accounts for the full binary physics and describes properly how these molecular condensates can be directly probed.

Bose-Einstein condensation of molecules is an exciting challenge and opportunity in the physics of ultracold gases. As direct laser cooling of molecules is largely prevented by their densely lying rovibrational energy levels, several approaches now focus on the association of atoms in Bose-Einstein condensates. Present techniques are based on photoassociation Wynar00  or magnetic field tunable interactions Stenger99 ; Cornish00 . The detection of molecular condensates, however, remains a demanding problem. Recent experiments at JILA Donley02  found evidence for molecular condensation by probing coherence properties of the assembly of atoms plus molecules. The 85Rb condensate was exposed to a sequence of two fast magnetic field pulses in the vicinity of a Feshbach resonance. The pulses were separated by a variable period of time with a stationary magnetic field, termed the evolution period. The observed final densities of gas atoms, i.e. the remnant condensate and a “burst” of comparatively hot atoms, indicated a coherent coupling between atoms and diatomic molecules in a highly excited vibrational state during the evolution period. Several subsequent theoretical studies Kokkelmans02 ; Mackie02 ; KGB02  have concluded that the gas contained a molecular condensate at the end of the pulse sequence. The magnitude of the molecular fraction, and the precise mechanism of producing the molecules are a matter of continuing controversy molfield ; Braaten . To settle this issue the next generation of experiments could determine the coherent superposition of atomic and molecular components by directly detecting the molecules. The efficiency of different detection schemes based on laser excitation private  depends sensitively on the number of molecules and the wave functions of the diatomic bound states produced by a magnetic field pulse.

In this letter we shall give a full description of these wave functions for typical experimental magnetic field strengths and determine the molecular component in the evolution period of the pulse sequence. In particular, we shall show explicitly that the wave functions of the molecules have a spatial extent of the order of the scattering length. At the magnetic field strengths closest to resonance this length scale even becomes comparable with the mean distance between the atoms in the dilute condensate. Under these conditions a separation of the gas into atoms and diatomic molecules is physically meaningless. The strong binary correlations provided by the long range intermediate molecular states, however, are still crucial for the efficiency of the association of atoms to molecules. In the evolution period the typical static experimental field strengths are sufficiently far from the resonant field that the highly excited diatomic molecules can exist as a metastable entity of the gas. The microscopic many-body approach we apply to determine the molecular fraction KGB02 ; Koehler02  accounts for the long range nature of the intermediate molecular states. This approach treats bound and free molecular states formed during the pulse sequence in a unified manner and provides a straightforward understanding of the association of condensate atoms to molecules.

The experimental technique of magnetic field tunable interactions takes advantage of the Zeeman effect in the electronic energy levels of the atoms. In the JILA experiments Donley02  the 85Rb condensate atoms were prepared in the $`(F=2,m_F=2)`$ hyperfine state. Throughout this letter the open $`s`$-wave binary scattering channel of two asymptotically free atoms in the $`(F=2,m_F=2)`$ state will be denoted as the $`\{2,2\}`$ open channel with an associated reference potential $`V_{\mathrm{bg}}(r)`$. When the $`m_F`$ degeneracy of the hyperfine levels is removed by an external magnetic field $`B`$ the potentials associated with the different asymptotic scattering channels are shifted with respect to each other. Although the $`\{2,2\}`$ open channel is only very weakly coupled to other open channels, it can be strongly coupled to closed channels. A zero-energy scattering resonance occurs when the field-dependent energy $`E_{\mathrm{res}}(B)`$ of a closed channel vibrational state (a Feshbach resonance level) $`\varphi _{\mathrm{res}}`$ is tuned close to the dissociation threshold energy of $`V_{\mathrm{bg}}(r)`$. We note that the closed channel state $`\varphi _{\mathrm{res}}`$ is not a stationary state of the full two-body Hamiltonian, which has a coupling between the channels. If $`E_{\mathrm{res}}(B)`$ approaches the threshold from below, however, the overall potential matrix supports a shallow multi-channel bound state $`\varphi _\mathrm{b}`$ with energy $`E_\mathrm{b}`$. This proper stationary molecular state ceases to exist at the position of the resonance ($`B_0=15.49`$mT Donley02 ), for which the $`s`$ wave scattering length $`a`$ of two asymptotically free atoms in the $`\{2,2\}`$ open channel has a singularity. When $`E_\mathrm{b}`$ is sufficiently close to threshold, the component of $`\varphi _\mathrm{b}`$ in the $`\{2,2\}`$ open channel then exhibits the universal form asymp  $`\mathrm{exp}(r/a)/r`$ at large relative distances of the two atomic constituents of the molecular state.

We shall now describe more fully the long range nature of the molecular states for typical experimental magnetic field strengths in the fast sequence of pulses shown in Fig. 1. To this end we have reduced the complete multi-channel Hamiltonian of the relative motion of two atoms to a two-channel model:

$`H_{2\mathrm{B}}=\left(\begin{array}{cc}\frac{\mathrm{}^2}{m}^2+V_{\mathrm{bg}}(r)& W(r)\\ W(r)& \frac{\mathrm{}^2}{m}^2+V_{\mathrm{cl}}(B,r)\end{array}\right).`$ (3)
Here $`m`$ is the atomic mass of 85Rb. For the potential in the $`\{2,2\}`$ open channel we use a Lennard-Jones form $`V_{\mathrm{bg}}(r)=4\epsilon \left[(\sigma /r)^{12}(\sigma /r)^6\right]`$ with $`\sigma =37.3292a_{\mathrm{Bohr}}`$ ($`a_{\mathrm{Bohr}}=0.052918`$nm) and $`4\epsilon \sigma ^6=C_6=4660`$a.u. Roberts01  (1 a.u. = 0.095734 yJ nm6). $`V_{\mathrm{bg}}(r)`$ then reproduces the background scattering length of $`a_{\mathrm{bg}}=450a_{\mathrm{Bohr}}`$ Donley02 . In accordance with Ref. Mies00  we model the closed channel potential as $`V_{\mathrm{cl}}(B,r)=V_{\mathrm{bg}}(r)+E_{\mathrm{cl}}(B)`$, where $`E_{\mathrm{cl}}(B)`$ follows the dependence of the energy difference of the corresponding Zeeman hyperfine levels on the magnetic field. We use $`h^1E_{\mathrm{cl}}/B=34.6`$MHz/mT. In this simplified model $`V_{\mathrm{cl}}(B,r)`$ supports only two vibrational states. We assume the excited one to be the resonance state $`\varphi _{\mathrm{res}}`$ which thus satisfies $`[\mathrm{}^2^2/m+V_{\mathrm{cl}}]\varphi _{\mathrm{res}}=E_{\mathrm{res}}\varphi _{\mathrm{res}}`$. We have chosen the off diagonal potential as Mies00  $`W(r)=\beta \mathrm{exp}(r/\alpha )`$ with $`\beta /k_\mathrm{B}=38.5`$mK and $`\alpha =5a_{\mathrm{Bohr}}`$, which gives a width of the resonance of $`\mathrm{\Delta }B=1.1\mathrm{mT}`$ Donley02 . With this choice of parameters the model also produces the correct shift between the resonance position $`B_0`$ and the magnetic field strength $`B_{\mathrm{res}}`$, where the resonance state crosses the dissociation threshold of $`V_{\mathrm{bg}}(r)`$ ($`E_{\mathrm{res}}(B_{\mathrm{res}})=0`$). For the 85Rb resonance at $`B_0=15.49`$mT this shift is negative and of the order of $`B_0B_{\mathrm{res}}=0.9`$mT, so that the multi-channel bound state $`\varphi _\mathrm{b}`$ persists when the resonance state has crossed the threshold. The corresponding wave functions and negative binding energies are obtained from Eq. (3) by $`H_{2\mathrm{B}}\varphi _\mathrm{b}=E_\mathrm{b}\varphi _\mathrm{b}`$ and the scattering length is approximated by

$`a(B)=a_{\mathrm{bg}}\left(1{\displaystyle \frac{\mathrm{\Delta }B}{BB_0}}\right).`$ (4)
Figure 2 shows the bound state $`\varphi _\mathrm{b}`$ at the magnetic field strengths of $`B_{\mathrm{evolve}}=16.0`$mT and $`B_{\mathrm{min}}=15.55`$mT. While $`B_{\mathrm{evolve}}`$ corresponds to the magnetic field during the evolution period of the pulse sequence in Fig. 1, $`B_{\mathrm{min}}`$ is the magnetic field strength closest to resonance. Both molecular states in Fig. 2 are dominated by their $`\{2,2\}`$ open channel component which contributes 95.3% (99.9%) of the total probability density at $`B_{\mathrm{evolve}}`$ ($`B_{\mathrm{min}}`$). For both magnetic field strengths the small closed channel component of $`\varphi _\mathrm{b}`$ assumes the form of the resonance state $`\varphi _{\mathrm{res}}(r)`$. Close to the resonance the bond length of $`\varphi _\mathrm{b}`$ (mean internuclear distance) is on the order of $`r=a/2`$. One obtains $`r=326a_{\mathrm{Bohr}}`$ ($`a=521a_{\mathrm{Bohr}}`$ from Eq. (4)) at $`B_{\mathrm{evolve}}`$ and $`r=4255a_{\mathrm{Bohr}}`$ ($`a=7800a_{\mathrm{Bohr}}`$ from Eq. (4)) at $`B_{\mathrm{min}}`$. At the lowest magnetic field strengths in the pulse sequence in Fig. 1 the spatial extent of the molecules thus becomes comparable with the mean distance between the condensate atoms in the JILA experiments Donley02 , which is of the order of $`n_0^{1/3}=0.64\mu \mathrm{m}=12000a_{\mathrm{Bohr}}`$. Under these conditions, the dilute gas parameter $`\sqrt{n_0a^3}`$ is comparable to 1, and one can no longer identify a particular pair of atoms in the gas as a molecule in the state $`\varphi _\mathrm{b}`$ because its molecular wave function would overlap with other gas atoms. One and the same atom could thus contribute to several diatomic molecules. After the pulse sequence and during the evolution period, however, the gas is weakly interacting ($`n_0a^31`$) and diatomic molecular bound states are sufficiently confined in space for the number of molecules to be a meaningful quantity.

We shall illustrate the resulting remarkable evolution of the molecular fraction in the JILA experiments Donley02  with the quantum mechanical many-body description developed in Ref. KGB02  for a homogeneous gas with the experimental mean density of $`n_0=3.9\times 10^{12}\mathrm{cm}^3`$. The underlying cumulant approach Fricke96 ; Koehler02  is based on the microscopic many-body Hamiltonian KGB02  and systematically decouples the exact hierarchy of dynamic equations for quantum correlation functions at any desired degree of accuracy. According to Ref. KGB02  the dynamics of the condensate mean field $`\mathrm{\Psi }`$, the molecular fraction of the gas, and the burst of correlated pairs of comparatively hot atoms Donley02 ; KGB02  are all determined by a single nonlinear Schrödinger equation. In the homogeneous gas limit this has the form:

$`i\mathrm{}{\displaystyle \frac{}{t}}\mathrm{\Psi }(t)=\mathrm{\Psi }^{}(t){\displaystyle _{t_0}^{\mathrm{}}}𝑑\tau \mathrm{\Psi }^2(\tau ){\displaystyle \frac{}{\tau }}h(t,\tau ).`$ (5)
Here $`t_0`$ is the initial time of the pulse (see Fig. 1) and $`h(t,\tau )`$ is the coupling function that accounts for the interactions of the gas atoms. In Ref. KGB02  we have described the binary collision dynamics in terms of a single separable potential $`V(t)`$ that mimics the low energy scattering properties of the two component coupled-channel Hamiltonian (3) and, at each magnetic field strength $`B(t)`$, the long range of the $`\{2,2\}`$ component of the coupled-channel bound state (see Fig. 2). The coupling function includes the entire two-body time development operator $`U_{2\mathrm{B}}(t,\tau )`$ KGB02  and is given by

$`h(t,\tau )=(2\pi \mathrm{})^3\theta (t\tau )0|V(t)U_{2\mathrm{B}}(t,\tau )|0.`$ (6)
Here $`\theta (t\tau )`$ is the step function that yields 1 at $`t>\tau `$ and vanishes elsewhere, and $`|0`$ is the zero momentum plane wave. In this treatment $`U_{2\mathrm{B}}(t,\tau )`$ accounts, in a unified manner, for both bound and free molecular states formed during the pulse sequence.

In Ref. KGB02  we have determined the number of diatomic molecules in a weakly interacting gas in terms of the quantum mechanical observable Dollard73  that counts, for each of the $`N(N1)/2`$ pairs of atoms in a gas with $`N`$ atoms, the overlap between the molecular bound state wave function and the many-body state. We have shown explicitly in Ref. KGB02  that, despite the $`N^2`$ scaling behavior of the number of pairs of atoms, our microscopic many-body description predicts the number of diatomic molecules to be smaller than $`N/2`$, as soon as $`n_0a^31`$. According to Ref. KGB02 , for a homogeneous gas, the amplitude of the density of the molecular fraction is given by

$`\mathrm{\Psi }_\mathrm{b}(t)={\displaystyle \frac{1}{\sqrt{2}}}{\displaystyle d^3r\varphi _\mathrm{b}^{}(r)\left[\mathrm{\Phi }(𝐫,t)+\mathrm{\Psi }^2(t)\right]}.`$ (7)
Here $`t`$ is the time at which the molecules are detected (and thereby destroyed), and

$`\mathrm{\Phi }(𝐫,t)=(2\pi \mathrm{})^{\frac{3}{2}}{\displaystyle _{t_0}^t}𝑑\tau \mathrm{\Psi }^2(\tau ){\displaystyle \frac{}{\tau }}𝐫|U_{2\mathrm{B}}(t,\tau )|0`$ (8)
is the pair function KGB02 ; Koehler02 . The densities of the molecular fraction and the atomic condensate are then obtained by $`n_\mathrm{b}(t)=|\mathrm{\Psi }_\mathrm{b}(t)|^2`$ and $`n_\mathrm{c}(t)=|\mathrm{\Psi }(t)|^2`$, respectively.

Figure 3 shows the evolution of the atomic condensate density and the molecular fraction in a homogeneous gas with a density of $`n_0=3.9\times 10^{12}\mathrm{cm}^3`$ for different evolution times of the magnetic field pulse sequence in Fig. 1. As explained above, the molecular fraction is physically meaningful only at the beginning ($`t_0=0`$) and end ($`t_{\mathrm{fin}}=84,85,86,87\mu \mathrm{s}`$ in Fig. 3) of the pulse sequence as well as in the evolution period (beginning at $`37\mu \mathrm{s}`$ in Fig. 3). At $`t_0=0`$ the gas is prepared as a pure atomic condensate so that $`n_\mathrm{b}(t_0)=0`$. The final densities $`n_\mathrm{c}(t_{\mathrm{fin}})`$ and $`n_\mathrm{b}(t_{\mathrm{fin}})`$ exhibit the experimentally observed Donley02  pronounced oscillations depending on the evolution time $`t_{\mathrm{evolve}}`$ (see Fig. 1), with a frequency $`|E_\mathrm{b}(B_{\mathrm{evolve}})|/h`$ and a relative phase shift depending on the relative magnitudes of all components of the gas. The amplitude of the oscillation in $`n_\mathrm{b}(t_{\mathrm{fin}})`$ is about twice the near constant molecular fraction in the evolution period of $`n_\mathrm{b}/n_0=6\%`$. The small oscillations in $`n_\mathrm{c}`$ and $`n_\mathrm{b}`$ during the evolution period in Fig. 3 indicate the small ($`n_0[a(B_{\mathrm{evolve}})]^3=8\times 10^5`$) but finite overlap between the atomic condensate and the molecular fraction. At the lowest value of the field pulses in Fig. 1 one obtains $`n_0[a(B_{\mathrm{min}})]^3=0.27`$ and the observable that determines the number of bound pairs in a weakly interacting gas even yields $`n_\mathrm{b}>n_0/2`$ (not shown explicitly in Fig. 3). This clearly indicates the significant overlap between the molecular wave function of a pair of atoms with its surrounding gas atoms. The gas is then described by a strongly correlated non-stationary many-body state.

The entire dynamics of the different components of the gas can be understood in an intuitive way when the linear ramps of the two field pulses in Fig. 1 are idealized as sudden switches of the magnetic field strength. The first field pulse then shifts the virtually uncorrelated initial condensate into a many-body state with the crucial binary correlations. The overlap of this many-body state with the multi-channel bound state of the pairs of atoms at the field strength $`B_{\mathrm{evolve}}`$ determines the molecular fraction in the evolution period. The overlap with the corresponding excited binary scattering states provides a first burst fraction Donley02 ; KGB02  of correlated pairs of comparatively hot atoms. In the evolution period the atomic condensate and the molecular component are virtually orthogonal and evolve coherently. At the end of the evolution period the difference in phase between the amplitude of the atomic condensate and the molecular fraction is $`\mathrm{\Delta }\phi =E_\mathrm{b}(B_{\mathrm{evolve}})t_{\mathrm{evolve}}/\mathrm{}`$. The second field pulse gets both components to overlap and, thereby, probes their phase difference. The second burst fraction as well as the final atomic condensate and molecular component thus exhibit an interference depending on $`\mathrm{\Delta }\phi `$. As the field pulses are chosen as mirror images in Fig. 1, at constructive interference, $`n_\mathrm{b}(t_{\mathrm{fin}})`$ can be expected to result in about twice the molecular density in the evolution period.

We have shown in this letter that highly excited diatomic bound states produced in recent experiments Donley02  are characterized by a large spatial extent that by far exceeds the size of all known ground state molecules Grisenti00 . The corresponding 85Rb2 wave functions are strongly dominated by their $`\{2,2\}`$ open channel component. We have analyzed the non-adiabatic association mechanism of Ref. Donley02  on the basis of a microscopic quantum mechanical many-body description of the gas. Our predicted molecular fraction of $`6\%`$ in the evolution period of the pulse sequence Donley02  exceeds the results of Ref. Kokkelmans02  by more than an order of magnitude. This provides a significantly better perspective for proposed experimental schemes to detect the molecules. Corrections imposed by the atom trap KGB02  do not affect the orders of magnitude reported here. Their systematic study in connection with possible improvements of molecular production schemes will be subject to future work.

We thank Eleanor Hodby, Neil Claussen, Simon Gardiner and Bill Phillips for inspiring discussions. This work was supported by the U.K. EPSRC (T.K.). K.B. is a Royal Society Wolfson Merit Award holder.


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# Multi-ring signatures of the oscillation 𝜈_𝜇→𝜈_𝑒 in a water Cherenkov detector

## Abstract

Multi-ring signatures of $`\nu _e`$ appearance via the oscillation $`\nu _\mu \nu _e`$ are formulated for a water Cherenkov detector. These signatures are appropriate for long-baseline neutrino experiments operating at relatively high neutrino energies $`E_\nu >2`$ GeV that emphasize the matter effect. The NC background is less for selected multi-ring events than for 1$`e`$-like events, and may be directly estimated from the data. Sensitivity to the sign of $`\mathrm{\Delta }m_{31}^2`$ and to $`\mathrm{sin}^22\theta _{13}`$ is estimated for a conceptual scheme in which the proposed UNO detector is exposed to a neutrino beam from Fermilab’s Main Injector. Also discussed is the physics potential of using a water Cherenkov detector in the NuMI program.

PACS: 14.60.Pq; 14.60.Fg
Keywords: Neutrino oscillations; $`\nu _e`$ appearance; Matter effect

Detecting the oscillation $`\nu _\mu \nu _e`$ in long-baseline accelerator experiments will provide clues to a number of neutrino-mixing parameters: the mixing angle $`\theta _{13}`$, the sign of the ”atmospheric” mass-squared difference $`\mathrm{\Delta }m_{31}^2`$, and the $`CP`$-violating phase $`\delta _{CP}`$ . The sign of $`\mathrm{\Delta }m_{31}^2`$ is correlated with that of the asymmetry between the $`\nu _\mu \nu _e`$ and $`\overline{\nu }_\mu \overline{\nu }_e`$ probabilities induced by the MSW matter effect ; the magnitude of this asymmetry is roughly proportional to $`E_\nu `$ for neutrino energies well below the MSW resonance at some 10–15 GeV. At the same time, a similar asymmetry arising from $`CP`$ violation only depends on the ratio $`L/E_\nu `$. Therefore, the two effects can be disentangled by comparing the data for different baselines and energies. In the experiment JHF2K  due to start operation by the end of the decade, Super-Kamiokande will be irradiated by a $`\nu _\mu `$ beam with $`E_\nu 0.70.8`$ GeV over a baseline of $`L=295`$ km. Likewise, in this paper we discuss using a water Cherenkov detector that offers good $`e/\mu `$ and $`e/h`$ separation and spectrometry for electrons , but assume substantially bigger energy and baseline so as to emphasize the matter effect compared to JHF2K.

To be specific, we assume that the medium-energy beam111This is taken as the PH2me beam with peak energy of $`\nu _\mu `$ flux near 6 GeV at zero angle, as designed for the NuMI–MINOS program . of Fermilab’s Main Injector is aimed at either of the three candidate sites for UNO—the proposed big water Cherenkov detector with fiducial mass of $`500`$ kilotons . These sites include the Homestake mine in Lead, South Dakota ($`L=1280`$ km); the WIPP facility in Carlsbad, New Mexico ($`L=1770`$ km); and the San Jacinto mountain in California ($`L=2620`$ km). For comparison, we also consider a shorter baseline of $`L=900`$ km, that is near the maximum value of $`L`$ allowed by the original beamline of the NuMI–MINOS program  for far sites within 10 km of the beam axis . Except for the longest baseline of $`L=2620`$ km, we adopt the concept of an ”off-axis” neutrino beam  that allows to enhance the $`\nu _\mu `$ flux at oscillation maximum, as well as to suppress the backgrounds to $`\nu _\mu \nu _e`$ arising from NC collisions and from the $`\nu _e`$ component of the original beam. The off-axis angle $`\theta _\nu `$ is selected so as to place the maximum of the $`E_\nu `$ distribution near the first maximum of the oscillation for $`|\mathrm{\Delta }m_{31}^2|0.003`$ eV2: $`\theta _\nu =11.1`$, 7.7, 5.6, and 0 mrad  for $`L=900`$, 1280, 1770, and 2620 km, respectively. Figure 1 shows the oscillation-free $`E_\nu `$ spectra of all $`\nu _\mu `$\- and $`\nu _e`$-induced CC events for either site, assuming $`4\times 10^{20}`$ protons on target per year  and an exposure of 500 kton–years.

Our foremost task is to formulate the selections of $`\nu _e`$-induced CC events appropriate for $`E_\nu >2`$ GeV, so for simplicity the ”solar” mass-squared difference $`\mathrm{\Delta }m_{21}^2`$ is set to zero thus excluding from the simulation any effects of intrinsic $`CP`$ violation. The matter effect is estimated in the approximation of uniform matter density along the neutrino path , assuming $`\rho =3`$ g/cm3 for all baselines considered. Relevant neutrino-mixing parameters are assigned the values consistent with the atmospheric and reactor data : $`\mathrm{\Delta }m_{31}^2=\pm 0.003`$ eV2, $`\mathrm{sin}^22\theta _{23}=1`$, and $`\mathrm{sin}^22\theta _{13}=0.1`$ (the latter value is at the upper limit imposed in ). The simulation relies on the neutrino-event generator NEUGEN based on the Soudan-2 Monte Carlo , that takes full account of exclusive channels like quasielastics and excitation of baryon resonances.

At neutrino energies below 1 GeV, $`\nu _e`$ appearance can be efficiently detected by selecting 1-ring $`e`$-like events of the reaction $`\nu _eNe^{}X`$ that is dominated by quasielastics. (Here and in what follows, $`X`$ denotes a system of hadrons other than the $`\pi ^0`$, in which the momenta of all charged particles are below the Cherenkov threshold in water.) The background largely comes from the flavor-blind NC reaction $`\nu N\nu \pi ^0X`$ whose cross section relative to $`\nu _eNe^{}X`$ increases with $`E_\nu `$, see Fig. 2. At low neutrino energies $`1`$ GeV, this NC reaction is suppressed by limited phase space and, moreover, the bulk of $`\pi ^0`$ mesons are identified by resolving the rings of two photons from $`\pi ^0\gamma \gamma `$ 222The efficiency of $`\pi ^0`$ reconstruction, as measured in the near detector of the K2K experiment , steeply decreases with increasing $`\pi ^0`$ momentum and vanishes at $`p(\pi ^0)900`$ MeV .. As a result, in JHF2K the $`\nu N\nu \pi ^0N`$ background is not expected to exceed the ”intrinsic” $`\nu _e`$CC background due to the original $`\nu _e`$ component of the beam . The $`\nu _\tau `$CC background, arising from the dominant oscillation $`\nu _\mu \nu _\tau `$ followed by $`\nu _\tau N\tau ^{}X`$ and $`\tau ^{}e^{}\nu \overline{\nu }`$, is negligibly small due to the threshold effect in $`\tau `$ production. At higher neutrino energies discussed in this paper, the NC reaction $`\nu N\nu \pi ^0X`$ emerges as the dominant source of 1-ring $`e`$-like events, and the $`\nu _\tau `$CC background tends to exceed the intrinsic $`\nu _e`$CC background. This is illustrated by the upper panels in Figs. 36 where $`E_{\mathrm{vis}}`$ distributions of 1$`e`$-like events are shown for each baseline and either sign of $`\mathrm{\Delta }m_{31}^2`$. (Depending on the reaction, $`E_{\mathrm{vis}}`$ stands for either the $`e^{}`$ or $`\pi ^0`$ energy.) These distributions also illustrate the dependence of matter effect on neutrino energy.

As expected, the 1$`e`$-like signature of $`\nu _e`$ appearance proves to be less rewarding for $`E_\nu >2`$ GeV than for $`E_\nu <1`$ GeV. In this paper, we propose to detect the oscillation $`\nu _\mu \nu _e`$ by selecting 2- and 3-ring signatures of the reactions $`\nu _eNe^{}\pi ^+X`$ and $`\nu _eNe^{}\pi ^0X`$ that involve emission of a charged or neutral pion333Here and below, corresponding antineutrino reactions are implicitly included.. The motivation is that, at neutrino energies of a few GeV, the cross section for formation of $`\mathrm{\Delta }(1232)`$ states alone is comparable to quasielastics, whereas the background final states $`\nu \pi ^0\pi N`$ are suppressed with respect to $`\nu \pi ^0N`$. In other words, one may expect that demanding an extra pion in the final state will effectively reduce the NC background rather than the CC signal. This is illustrated by Fig. 2 showing the cross sections of relevant CC and NC reactions relative to $`\nu _eNe^{}X`$ as functions of neutrino energy. The ratios between the cross sections of corresponding CC and NC reactions, $`\sigma (\nu _eNe^{}\pi ^+X)/\sigma (\nu N\nu \pi ^0\pi ^\pm X)`$ and $`\sigma (\nu _eNe^{}\pi ^0X)/\sigma (\nu N\nu \pi ^0\pi ^0X)`$, are seen to be substantially larger than the ratio $`\sigma (\nu _eNe^{}X)/\sigma (\nu N\nu \pi ^0X)`$.

The reaction $`\nu _eNe^{}\pi ^+X`$ will produce two rings in the detector, of which one is $`e`$-like and the other is non-showering. Apart from the reaction $`\nu N\nu \pi ^0\pi ^\pm X`$ with two pions in the final state, a potentially dangerous source of NC background is the more frequent process $`\nu p\nu \pi ^0p`$ in which the momentum of the final proton is above the Cherenkov threshold. Note however that $`\nu N`$ kinematics restrict the emission angles of such protons to the region $`\mathrm{cos}\theta >0.45`$, whereas pions with momenta above the Cherenkov threshold may even travel in the backward hemisphere. A lower cut on emission angle of the non-showering particle, $`\theta >50^0`$, rejects the bulk of visible protons from $`\nu p\nu \pi ^0p`$ and keeps nearly a half of visible pions emitted in the reaction $`\nu _eNe^{}\pi ^+X`$. The latter cut will also prevent the $`\pi ^+`$ ring from collapsing into the $`e^{}`$ ring. Therefore, we select 2-ring events featuring a $`e`$-like ring and an additional ring due to a non-showering particle with a large emission angle of $`\theta >50^0`$. This is referred to as the $`e\pi `$ signature in Table 1 below. The distributions of thus selected events in visible energy $`E_{\mathrm{vis}}`$, defined as the energy of the $`e`$-like ring, are shown in the middle panels of Figs. 36 for $`L=900`$, 1280, 1770, and 2620 km assuming incident neutrinos. The NC background is seen to be less for the selected $`e\pi `$-like events than for 1$`e`$-like events (compare with the top panels of the same Figures). That the $`\nu _\tau `$CC background is also less for $`e\pi `$-like events than for quasielastics is due to a stronger threshold suppression of $`\nu _\tau N\tau ^{}\pi ^+N`$ compared to $`\nu _\tau n\tau ^{}p`$. On the other hand, the $`\nu _\mu `$CC background is negligibly small for 1$`e`$-like events, but contributes to selected $`e\pi `$-like events through the reaction $`\nu _\mu N\mu ^{}\pi ^0X`$ in which the muon is emitted at a broad angle.

Next, we consider the reaction $`\nu _eNe^{}\pi ^0X`$ that features a neutral pion in the final state444The first observation in a water Cherenkov detector of the corresponding $`\nu _\mu `$-induced reaction, $`\nu _\mu N\mu ^{}\pi ^0X`$, has been reported in .. Depending on whether or not the $`\pi ^0`$ has been reconstructed, the observable signature is either three $`e`$-like rings of which two fit to $`\pi ^0\gamma \gamma `$, or two $`e`$-like rings that would not fit to a $`\pi ^0`$. The NC background arises from the reaction $`\nu N\nu \pi ^0\pi ^0N`$ in which at least one of the two $`\pi ^0`$ mesons has not been reconstructed. Note that in the latter reaction the two $`\pi ^0`$ mesons are emitted with comparable energies, whereas in $`\nu _eNe^{}\pi ^0X`$ the $`e^{}`$ tends to be the leading particle. This suggests a selection based on the absolute value of asymmetry $`A=(E_1E_2)/(E_1+E_2)`$, where $`E_1`$ and $`E_2`$ are the energies of the two showers for the two-ring signature, and of the reconstructed $`\pi ^0`$ and the ”odd” shower—for the three-ring signature. The selection $`|A|>0.6`$ has been adopted in this paper. The distributions of events featuring 2 or 3 $`e`$-like rings in visible energy $`E_{\mathrm{vis}}`$, defined as the total energy of all such rings, are shown in the bottom panels of Figs. 36 for incident neutrinos. Again, the NC and $`\nu _\tau `$CC backgrounds are seen to be less than for 1$`e`$-like events.

The total number of $`\nu _\mu \nu _e`$ events is listed in Table 1 for either sign of $`\mathrm{\Delta }m_{31}^2`$, signature, baseline, and beam setting, assuming an exposure of 500 kton-years. Note that for $`\mathrm{\Delta }m_{31}^2>0`$ ($`<0`$) and incident (anti)neutrinos, the $`e\pi `$ and multi-$`e`$ signals of $`\nu _\mu \nu _e`$ are virtually independent of the baseline despite the depletion of neutrino flux with distance. This is a combined effect of matter-induced enhancement, $`E_\nu `$-dependence of one-pion production (see Fig. 2), and $`\theta _\nu `$-dependence of neutrino flux (see Fig. 1). We estimate the significance of $`\nu _\mu \nu _e`$ signals for the 1$`e`$, $`e\pi `$, and multi-$`e`$ signatures in the approximation of zero systematic uncertainty on the background. The signal interval of $`E_{\mathrm{vis}}`$ is selected so as to maximize the quantity $`F=S/\sqrt{B}`$, where $`S`$ and $`B`$ are the numbers of signal and background events falling within the interval. Thus obtained values of $`F`$ are also listed in Table 1.

The NC and $`\nu _\tau `$CC backgrounds are dominant sources of systematics, and therefore we do not include the 1$`e`$-like events in our estimates of statistical significance of the $`\nu _\mu \nu _e`$ signal. Assuming $`\mathrm{\Delta }m_{31}^2>0`$ and incident neutrinos, for the combined sample of $`e\pi `$-like and multi-$`e`$-like events we obtain $`F`$ = 52.8, 57.4, 52.7, and 48.5 for $`L`$ = 900, 1280, 1770, and 2620 km, respectively. (Note that the significance of the $`\nu _\mu \nu _e`$ signal, like its magnitude, is fairly independent of the baseline.) Thus at 90% C.L., a one-year exposure of UNO in the $`\nu `$ beam will allow to probe the value of $`\mathrm{sin}^22\theta _{13}`$ down to 0.0022–0.0026 (depending on the baseline). Assuming $`\mathrm{\Delta }m_{31}^2<0`$, after a one-year exposure of UNO in the $`\overline{\nu }`$ beam the experiment will be sensitive to $`\mathrm{sin}^22\theta _{13}`$ values down to 0.0032–0.0034. As soon as the number of delivered protons is increased from $`4\times 10^{20}`$ to $`1.6\times 10^{21}`$ per year, as envisaged in , values of $`\mathrm{sin}^22\theta _{13}`$ well below 10-3 will become accessible in a few years of data taking with the UNO detector at either of the three candidate sites. The reach in $`\mathrm{sin}^22\theta _{13}`$ will thus be comparable to that of the second phase of JHF2K based on Hyper-Kamiokande , but higher neutrino energy than in the latter experiment will also allow to probe the sign of $`\mathrm{\Delta }m_{31}^2`$. Indeed, switching the sign of $`\mathrm{\Delta }m_{31}^2`$ effectively changes the ratio between the $`\nu `$ and $`\overline{\nu }`$ signals by a large factor of some 5, 14, and 43 for $`L=1280`$, 1770, and 2620 km, respectively.

A far site corresponding to $`L=900`$ km and $`\theta _\nu =11.1`$ mrad is available with the original beamline of the NuMI program , and one may assume that a water Cherenkov detector with fiducial mass of 100 kt is built there. We estimate that in 5 years of operation with the $`\nu `$ ($`\overline{\nu }`$) beam, this experiment will be sensitive to $`\mathrm{sin}^22\theta _{13}`$ values down to 0.0024 (0.0036) for $`\mathrm{\Delta }m_{31}^2>0`$ ($`\mathrm{\Delta }m_{31}^2<0`$). Thus, the sensitivity to $`\mathrm{sin}^22\theta _{13}`$ will be better than in the first phase of the JHF2K experiment .

Note that unlike the 1$`e`$ signature, the $`e\pi `$ and multi-$`e`$ signatures may allow to estimate the NC background from the data: constraining the axes of all rings to a common point in space will yield the position of the primary vertex. Within errors, this should coincide with the reconstructed vertex of a $`e^{}`$-induced shower, whereas the vertex of an unresolved $`\pi ^0`$ shower will be displaced along the shower direction by $`\lambda _\gamma `$. Here, $`\lambda _\gamma 55`$ cm is the mean free path for photons in water. This has to be compared with spatial resolution for the vertex of a single $`e`$-like ring, estimated as 34 cm for Super-Kamiokande . Therefore, provided that spatial resolution of UNO is sufficiently high, it may prove possible to directly estimate the NC background by analyzing the displacement of shower vertices from the reconstructed vertex of neutrino collision.

To conclude, we have formulated multi-ring signatures of the oscillation $`\nu _\mu \nu _e`$ in a water Cherenkov detector, that are appropriate for long-baseline neutrino experiments operating at relatively high neutrino energies $`E_\nu >2`$ GeV. These emphasize the MSW matter effect and, therefore, may allow to determine the sign of the ”atmospheric” mass-squared difference $`\mathrm{\Delta }m_{31}^2`$. The NC background is less for selected multi-ring events than for 1$`e`$-like events, and may be directly estimated from the data. Sensitivity to the sign of $`\mathrm{\Delta }m_{31}^2`$ and to $`\mathrm{sin}^22\theta _{13}`$ has been estimated for a conceptual scheme in which the proposed large water Cherenkov detector, UNO, is irradiated by a neutrino beam from Fermilab’s Main Injector over a baseline of either 1280, 1770, or 2620 km. Compared to the second phase of the JHF–Kamioka experiment, the proposed scheme may show similar sensitivity to $`\mathrm{sin}^22\theta _{13}`$ and superior sensitivity to the sign of $`\mathrm{\Delta }m_{31}^2`$. We have also discussed the physics potential of using a a water Cherenkov detector in the NuMI program.