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# 1 Introduction

## 1 Introduction

I was asked by the organizers to give an overview of the QCD phase diagram, geared towards a mixed audience of astrophysicists and particle theorists. I chose to emphasize the phase transition(s) from the normal nuclear phase to the color superconducting and chirally symmetric phases at high density and low temperature111By low temperature here I mean low relative to the QCD scale, or $`100`$ MeV; by astrophysical standards supernova temperatures of tens of MeV are obviously quite high.. I did so because it is possible that these transitions might occur during violent astrophysical phenomena such as supernovae or neutron star mergers , with potentially dramatic consequences. If so, these astrophysical events could provide a window into the physics of QCD.

This contribution is organized as follows. In section 2 I summarize our current understanding of the QCD phase diagram. In section 3 I discuss the phase transition characteristics most relevant to astrophysics, such as critical temperature and latent heat. In section 4 I discuss supernova core collapse and argue that conditions at core bounce might lead to the crossing of a QCD phase boundary. I also briefly discuss neutron star mergers and hypernovae. I conclude with some discussion from the conference.

## 2 QCD phase diagram

Figure 1 (taken from Rajagopal and Wilczek’s excellent review in ) shows a possible QCD phase diagram as a function of temperature and chemical potential. The region at low temperature and density (lower left) is the normal nuclear matter phase (the small spur at the bottom is the phase boundary for the formation of nuclear matter). At sufficiently high density and low temperature (lower right) it has recently been established that the ground state of quark matter exhibits Color Superconductivity (CSC), resulting from the Cooper pairing of quark quasiparticles near the Fermi surface . At high temperature and low density (upper left, extending to the upper right) we expect to find the quark-gluon plasma. I will comment on the more specific features of the diagram below.

Let me try to give you some flavor of the recent results on color superconductivity. Recall that Cooper pairing (as in ordinary superconductors) involves excitations near the Fermi surface, but with equal and opposite momenta (figure 2). In QCD the excitations have quark quantum numbers, and hence there is a directly attractive channel due to gluon exchange in the anti-triplet ($`\overline{3}`$) color representation. In the case of electrons in a metal photon exchange is repulsive, and the attractive channel is due to the exchange of phonons (lattice vibrations).

What is common between quark matter and an ordinary metal is the existence of a Fermi surface. The Pauli exclusion principle requires that fermions like quarks or electrons occupy distinct quantum states, hence at zero temperature the ground state consists of filled levels up to some energy (this boundary is the Fermi surface). The lowest energy excitations of this system, called quasiparticles, are states just above the Fermi surface. Now, a Fermi surface is unstable with respect to attractive interactions in the Cooper pairing channel. That is, even an arbitrarily weak interaction in this channel can lead to pairing of quasiparticles, which reduces the overall energy of the system. Heuristically, the spherical symmetry of the Fermi surface (in momentum space, the energy of a quasiparticle only depends on its distance from the surface, and not on its angular position) reduces the pairing dynamics to that of a 1+1 dimensional system, where even weak interactions lead to pairing.

Now, recall that QCD exhibits a property called asymptotic freedom, which means that short distance (large momentum transfer) interactions are weak, whereas long distance (small momentum transfer) interactions are strong. At very high quark densities, most interactions occur over short distances, and we therefore have very good control over calculations. However, at quark densities likely to be found in a neutron star, roughly a few per cubic Fermi, the typical interactions are quite strong, precluding reliable quantitative results. Nevertheless, the indications of at least an instability to the formation of Cooper pairs is still evident, even if we can’t say more about the details.

In figure 1 there are two distinct CSC phases displayed, the 2SC and CFL phases. In the former, the up and down quarks pair in the isosinglet channel, and the strange quark is left to pair with itself in an exotic (possibly spin 1) channel. In the latter, the flavor and color orientations of all three quarks are correlated in a non-trivial way (see figure 3): pairing in a particular flavor channel corresponds to a particular orientation in color space. In this talk I will assume that figure 1 is correct in that the 2SC phase has the lowest energy at intermediate density. The transition from nuclear matter to the 2SC phase is likely to be first order , as we will discuss further below.

Before leaving the subject of the QCD phase diagram, let me discuss another transition – the chiral phase transition – that is likely to occur as we increase the baryon number density. Chiral symmetry has to do with unitary rotations among different flavors of quarks:

$$q_i^{L,R}U_{ij}q_j^{L,R},$$
(1)
where i labels the flavor (i = up, down, strange) and $`U`$ is a unitary matrix. L and R label whether the quark is left handed or right handed. Chiral symmetry reflects the fact that, in the limit of small quark masses, the strong interactions (gluons) can’t tell the difference between different flavors of left and right handed quarks.

These symmetries are broken by quark condensation in the QCD ground state:

$$\overline{q}_Lq_R0,$$

but are restored in the 2SC phase and in the quark-gluon plasma. (However, in the CFL state chiral symmetries do remain broken at high density.) Their restoration involves a phase transition, again at quark densities of roughly a few per cubic Fermi. What can we say about this transition?

Because it occurs at a density where the effective coupling is strong, we can’t make quantitative predictions. However, we can learn something about the order of the transition from something called “universality”. The logic is as follows: if the transition is second order (or higher), then at the precise point of transition there must be very long wavelength excitations in the system. A heuristic way to understand this is to visualize the effective potential near the transition. In a second order transition the potential becomes very flat as the second derivative changes sign from positive to negative. (In contrast, in a first order transition the system tunnels or fluctuates out of the disfavored vacuum while the second derivative is still positive.)

Technically, a second order transition implies fluctuations of infinite wavelength (or equivalently, zero mass excitations). There are not very many models which describe such low-energy dynamics. To be self-consistent they need to exhibit something called an infrared fixed point in the renormalization group evolution of the coupling constant. Roughly speaking, the low-energy dynamics must become almost scale invariant as the correlation length diverges. The candidate models describing the low-energy dynamics must possess the same symmetry properties as the underlying system, but otherwise can be quite simple. In some cases, there are no candidate models with the right symmetries and low-energy particle content that exhibit an infrared fixed point. In this case the transition is predicted to be first order. Based on this kind of analysis, both the 2SC and chiral phase transition at finite density are likely to be first order .

So, we have two candidate phase transitions which, as we discuss below, might have astrophysical implications. Obviously, a number of issues are still unresolved. For example, are there two separate phase transitions, or does chiral symmetry restoration coincide with color superconductivity? The renormalization group analysis of color superconductivity  suggests that once the effective excitations start to look like quarks, there is a pairing instability and the system is likely to be superconducting. However, one could also imagine a chirally restored phase with nucleonic excitations, so chiral symmetry does not necessarily imply CSC. In any case, both transitions are likely to occur at temperatures and densities that might be achieved by astrophysical phenomena.

## 3 Phase transition parameters

At asymptotic density, the nature of the CSC order parameter, the binding energy density and the critical temperature are all precisely calculable. Less is known about intermediate densities of several times nuclear density. However, there are strong indications of a Cooper pairing instability, and estimates of the resulting gap are of order $`\mathrm{\Delta }`$ 40-120 MeV at a quark chemical potential $`\mu `$ of $``$ 400 MeV. The nature of the chiral phase transition is similarly poorly determined, although as we discussed in the previous section it is likely to be first order. Rather than discuss the two transitions separately, we will focus on the CSC transition, keeping in mind that if a first order chiral boundary is crossed, the consequences should be similar.

Consider the possible implications of CSC for the collapse and explosion of massive stars ($`M>8M_{}`$). We will argue that it is quite likely that at the moment of maximum compression of the collapsing Fe core, the densest part of the star crosses the critical density into the phase where CSC is energetically favored. The release of latent energy has the potential to generate an explosive shockwave which powers the resulting supernova (SN). Current simulations of supernovae are generally unable to reproduce the explosive behavior observed in nature: the shockwave generated by the mechanical bounce of the nuclear core stalls before reaching the surface, unless an appeal is made to neutrino reheating combined with non-spherical phenomena such as rotation or convection . We also note that the energy liberated in a CSC phase transition is potentially sufficient to power hypernovae (HN) , which have been linked to gamma ray burst events .

First, let us summarize some results on CSC from the recent literature. Precise results are only valid at asymptotic densities where the effective QCD coupling is small, however they should still be useful guide when dealing with intermediate densities. In any case, our qualitative results will be insensitive to factors of 2 in these formulas:

$``$ Gap size: $`\mathrm{\Delta }`$ 40 - 120 MeV

$``$ Critical temperature: $`T_c.57\mathrm{\Delta }`$

$``$ At asymptotic density the binding energy density is $`E_{CSC}=\frac{5.8}{4\pi ^2}\mathrm{\Delta }^2\mu ^2`$. Simple dimensional analysis (given the absence of any small parameter) also suggests a value in this range. Note that we are interested here in the latent energy associated with the first order transition to the CSC phase (or any other transition that occurs as the baryon density is increased beyond several times nuclear density). The baryon density changes on astrophysical timescales, or very slowly on the timescale of QCD dynamics, and the vacuum state at zero temperature (or at $`T<<T_c`$) is found by minimizing the energy in the sector of the Hilbert space with fixed baryon number. Studies such as , which involve the free energy $`\mathrm{\Omega }`$ at finite chemical potential (but not fixed density) are appropriate for determining pressure equilibrium between nuclear and CSC matter in circumstances in which baryon number can flow across a boundary (e.g. in a neutron star), but do not address a possible SN transition. (See discussion for further remarks.)

$``$ Phase diagram: the normal nuclear phase is separated from the CSC phase (most likely the 2SC two flavor condensate phase, although possibly the CFL phase ) by a first order boundary.

## 4 Astrophysics of Core Collapse

Now let us review the standard scenario of Fe core collapse which is believed to lead to type II supernovae . Nuclear burning during the $`10^7`$ year lifetime of the star leads to a shell structure, with the inner core eventually consisting of Fe ash. Because iron cannot participate in further exothermic nuclear reactions, there is an eventual cooling and collapse of the Fe core, whose mass is likely to be $`(12)M_{}`$ (or, roughly the Chandresekhar mass). The collapse of this core is only halted by neutron degeneracy, which leads to a stiffening of the equation of state. The resulting bounce produces a shockwave, whose energy of $`10^{51}`$ ergs is a small fraction of the total available gravitational binding energy released by the collapse:

$$E_b310^{53}\mathrm{ergs}\left(\frac{M_{core}}{M_{}}\right)^2\left(\frac{R}{10\mathrm{k}\mathrm{m}}\right)^1.$$
(2)
Most of this energy escapes in the form of neutrinos during the supernova, as was observed in the case of SN1987a.

The pressure in the collapsed core at the instant of the bounce is most likely greater than the corresponding pressure in any remnant neutron star. In order to cause a bounce, the kinetic energy $`E_b`$ of the infalling material (which is a sizeable fraction of a solar mass!) must be momentarily stored as compressional potential energy in the (sub)nuclear matter. This additional mechanical squeezing at the bounce suggests that if the critical density for CSC is ever reached in a neutron star, it will be reached at this instant.

Simulations of the core bounce result in densities of at least several times nuclear density ($`51010^{14}\mathrm{g}/\mathrm{cm}^3`$), and temperatures of roughly 10-20 MeV . This temperature is likely less than $`T_c`$ for CSC, possibly much less222It is conceptually easier to think about the case where $`T`$ is much less than $`T_c`$, since in this case the Free energy ($`F=UTS`$) liberated by the transition is predominantly energy, with only a small component related to entropy. The relevant dynamics is governed by energetics rather than Free energetics., and hence the core of the star traverses the phase diagram horizontally in the density-temperature plane, crossing the critical density boundary into the CSC phase. It is important to note that the core region at bounce is probably cooler than post-bounce, since degenerate neutrinos tend to heat the proto-neutron star as they diffuse out . Studies quoting larger SN temperatures such as $`T30`$ MeV generally refer to this later stage .

Once the core crosses into the CSC part of the phase diagram, the transition proceeds rapidly, on hadronic timescales. Because the transition is first order, it proceeds by nucleation of bubbles of the CSC phase in the normal nuclear background. The rate of bubble nucleation will be of order $`(\mathrm{fm})^4`$ ($`\mathrm{fm}=10^{13}`$cm.), due to strong coupling. (In a system governed by a dimensional scale $`\mathrm{\Lambda }`$, the nucleation rate is given by $`\mathrm{\Gamma }\mathrm{\Lambda }^4e^S`$, where $`S`$ is the action of the Euclidean bounce solution interpolating between the false (normal nuclear) vacuum and a bubble of critical size. At strong coupling, $`S`$ is of order one, so there is no large exponential suppression of the nucleation rate. The scale $`\mathrm{\Lambda }`$ is of the order of $`\mathrm{\Delta }`$ or $`\mu =400`$ MeV.)

Causality requires that the mechanical bounce of the core happen over timescales larger than the light crossing time of the core, or at least $`10^4s`$. Hence, the phase transition occurs instantaneously on astrophysical timescales. A nucleated bubble of CSC phase expands relativistically – liberated latent heat is converted into its kinetic energy – until it collides with other bubbles. Because the system is strongly coupled, these collisions lead to the rapid production of all of the low energy excitations in the CSC phase, including (pseudo)Goldstone bosons and other hadrons. The resulting release of energy resembles an explosion of hadronic matter.

To estimate the total CSC energy released in the bounce, we use the result that the ratio of CSC binding energy density to quark energy density is of order $`\left(\frac{\mathrm{\Delta }}{\mu }\right)^2`$. For $`\mu 400`$ MeV, and $`\mathrm{\Delta }`$ 40-120 MeV, this ratio is between .01 and .08, or probably a few percent.

$$E\left(\frac{\mathrm{\Delta }}{\mu }\right)^2M_{core}.$$
(3)
In other words, the total energy release could be a few percent of a solar mass, or $`10^{52}`$ ergs! This is significantly larger than the energy usually attributed to the core shockwave, and possibly of the order of the gravitational collapse energy $`E_b`$. The implications for SN simulations are obviously quite intriguing.

In  it was suggested that strange matter formation might overcome the energetic difficulties in producing type-II supernova explosions. While there are strong arguments that the CSC transition should be first order, and reasonable order of magnitude estimates of the latent heat , it is not clear to us why there would be supercooling in a strange matter transition. The conversion of up quarks to strange quarks must proceed by the weak interactions, but the rate is still much faster than any astrophysical timescale. Thus, the population of strange quarks is likely to track its chemical equilibrium value as the pressure of the core increases. There may be an important effect on the nuclear equation of state from strangeness (e.g. a softening of the pressure-density relationship), but we do not see why there should be explosive behavior.

Our results are also relevant to hypernovae , which are observed to have ejecta kinetic energies 10-100 times larger (of order $`10^{5253}`$ ergs) than those of ordinary type II supernovae. Accounting for this extra kinetic is extremely challenging in standard scenarios. However, for exceptionally massive stars with $`M<35M_{}`$ (for $`M>35M_{}`$ the hydrogen envelope is lost during H-shell burning, and the core size actually decreases ) there is a large core mass which leads to a larger release of CSC binding energy. In fact, the released energy might depend nonlinearly and sensitively on the star’s mass at the upper range. For example, the fraction of $`M_{core}`$ which achieves critical density might be a sensitive function of the mass of the star.

Another alternative is that hypernovae are the result of neutron star mergers rather than the explosion of an individual star. This possibility has been examined in relation to hypernovae as the engines of gamma ray bursts (GRBs) . It seems quite plausible that in the merger of two cold neutron stars a significant fraction of the stars’ mass undergoes the CSC transition (i.e. crosses the critical pressure boundary for the first time; in this case the temperature is probably negligible relative to the CSC scale $`\mathrm{\Delta }`$). This provides a substantial new source of energy beyond gravitational binding, and may solve the “energy crisis” problem for this model of GRBs .

Finally, we note that the trajectory of the SN core in the temperature-density phase diagram might be rather complicated. The parameters suggest a density transition (at $`T<T_c`$), but subsequent reheating of the core due to the explosion, or to neutrino diffusion  might raise the temperature above $`T_c`$, and lead to additional transitions across the temperature boundary . When $`TT_c`$, the Free energies ($`F=UTS`$) of the normal and CSC phases are comparable, due to the larger entropy of the normal phase. The evolution of bubbles in this regime is governed by relative Free energies rather than energetics alone, and the transition is presumably less explosive than the pressure transition at $`T<<T_c`$.

## 5 Summary

Our understanding of QCD at high density has evolved dramatically over the past two years, leading to remarkable progress in understanding the QCD phase diagram and the color superconducting state of quark matter. We have argued here that phase transitions at high density and low temperature (relative to the QCD scale) might play a role in violent astrophysical phenomena. In particular, the densities and temperatures associated with core collapse in massive stellar evolution suggest that CSC could play an important role in type II supernovae, or possibly hypernovae (GRBs).

Our assumptions concerning key parameters are conservative, and taken from distinct (and heretofore independent) regimes of inquiry: stellar astrophysics and dense quark matter. Yet, they point to the interesting possibility that supernova explosions are powered by CSC binding energy. It is well established that the shockwave energy from core collapse is insufficient to produce an explosion, and recent results incorporating Boltzman transport of neutrinos show that neutrino reheating is also insufficient unless non-spherical phenomena such as rotation or convection are taken into account . We are optimistic that future progress in simulations will tell us much about whether and how latent energy from QCD plays a role in stellar explosions.

Acknowledgements

I would like to thank F. Sannino and R. Ouyed for organizing this very stimulating workshop. The work of S.H. was supported in part under DOE contract DE-FG06-85ER40224 and by the NSF through the Korean-USA Cooperative Science Program, 9982164.

Discussion

Student: How does one identify the order of a phase transition? What is the difference between first and second order?

Hsu: Formally speaking, the order refers to the level of discontinuity exhibited by thermodynamic quantities (in the infinite volume limit) at the transition. In an Nth order transition, the Nth derivative of the free energy (with respect to, e.g., temperature or density) is discontinuous, while lower order derivatives are continuous. So, in a first order transition the derivative of the free energy itself is discontinuous, whereas in a second order transition the first derivative of the free energy is continuous and the second derivative is not. One can imagine even smoother transitions where only some high derivative of the free energy is discontinuous. Alternatively, one can distinguish by noting that the order parameter exhibits a jump in the first order case, but evolves smoothly in the 2nd and higher order cases. Of course, it is only first order transitions (with nonzero latent heat) that can lead to the explosive phenomena considered here.

Mark Alford (University of Glasgow): (paraphrasing) In our recent investigations of a model of the nuclear matter–quark matter interface in neutron stars, we find that while the free energy of the quark phase is lower, the energy density of the quark core is actually higher than in the nuclear phase. If this is the case, how does the phase transition proceed?

Hsu: In this discussion I assumed that there is a high density state (either the CSC or chirally restored phase) with lower energy than the normal nuclear phase. Note that I really mean energy here, not free energy: $`F=H\mu N=P`$. If we consider the phase diagram as a function of baryon density (not baryon chemical potential), the existence of a new phase implies a state with lower energy than the normal nuclear phase at the same density. If the transition is first order, there is the possibility of latent energy release. In a core bounce, the baryon density is increased on a timescale too short for bulk baryon number flow. So, the relevant question is what happens when you cross a boundary in the baryon density direction. The system will try to tunnel into the lower energy phase, and the release of latent energy powers the explosion.

On the other hand, if the compression is slow enough for significant rearrangement of baryon number, then it is governed by free energetics, or $`F`$. In the model you considered, the quark matter phase has lower free energy, but higher energy and baryon density than the nuclear phase. The system can only form the quark phase by aggregating baryon number, and there is probably not enough time for this to happen during a supernova core bounce. The conversion from nuclear to quark phases also requires energy input, which presumably has to come from gravitational collapse.


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# Oscillations of rapidly rotating stars

## 1. The Boussinesq model

In this configuration, the Brunt-Väisälä frequency is simply proportional to the radial distance. Many mathematical results are known (Friedlander & Siegmann 1982) concerning the shape of critical surfaces and characteristics of the governing mixed type operator. We confirm all these results by calculating the orbits of characteristics which propagate in the hyperbolic domain. In particular, we find that characteristics can be focused along attractors leading to associated singular velocity fields (Dintrans et al. 1999).

## 2. The anelastic model

We study, using the anelastic approximation, the low-frequency oscillations of a typical $`\gamma `$-Doradus star. Hence, we show that dealing with rotation by the means of a second-order perturbative theory is not correct for rotation periods less than 3 days. Using the same geometric formalism as above (i.e. calculations of orbits of characteristics) allows us to compute the frequencies of oscillations in the rapid rotation régime (rotation periods $``$ 1 day). We find again that wave attractors are a common feature of rapidly rotating fluids and conclude that they are promising features for the transport of angular momentum and chemicals in the radiative zone of rotating stars (Dintrans & Rieutord, 1999).

## References

Dintrans B., Rieutord M., Valdettaro L., 1999, J. Fluid Mech., in press

Dintrans B., Rieutord M., 1999, A&A, in press

Friedlander S., Siegmann W. L., 1982, J. Fluid Mech., 114, 123


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# First detection of the growing humps at the rapidly rising stage of dwarf novae AL Com and WZ Sge

## 1 Introduction

Dwarf novae are cataclysmic binaries containing a Roche lobe-filling dwarf star and a white dwarf with an accretion disk (for a review, see Warner 1995). SU UMa-type dwarf novae (SU UMa stars) are a subclass of dwarf novae, which are characterized by two types of outbursts - short “normal” outbursts and long “superoutbursts”. During superoutbursts, periodic modulations called “superhumps” are observed, whose period is slightly longer than the orbital period. The best accepted mechanism for SU UMa stars is a combination of thermal and tidal instabilities in the accretion disk (DI model; Osaki 1989), and the superhump phenomenon is well explained by the tidally distorted accretion disk (Ichikawa et al. 1993).

WZ Sge-type dwarf novae (originally proposed by Bailey 1979, and Kato et al. 2001) form an extreme subgroup of SU UMa stars. The well-established members are only 5 stars, HV Vir, AL Com, EG Cnc, RZ Leo, and WZ Sge itself. They also show superoutbursts and superhumps, but have many peculiar respects different from usual SU UMa stars. The outburst frequency of WZ Sge stars is very low and the interval of two successive outbursts (supercycle) is years to decades (usually months), the outburst amplitude is more than 6 mag (usually 2-5 mag), the outburst duration is months (usually two weeks), and no or few normal outburst occurs in one supercycle (usually several ones).

However, these characteristics are relative ones, and there has been a suggestion that WZ Sge stars and SU UMa stars comprise a continuous entity, rather than a separate class (Osaki 1995). The only diagnostic characteristics is the existence of “early superhumps.”111The same feature is also referred to as orbital superhumps (Kato et al. 1996) or outburst orbital hump (Patterson et al. 1998). We use the term in this paper “early superhumps” because the period of this feature was shown to be slightly, but significantly different from the orbital period (section 2), qualifying the superhump nature of the signal, and because we consider that the origin of the feature is tidal resonance, rather than an enhanced hot spot (section 3). Early superhumps are periodic modulations with a period of identical to the orbital period and often with a complicated profile, which is observed in the earliest stage of the superoutburst of the WZ Sge stars. The early superhumps are observed only in the WZ Sge stars, but never in the other SU UMa stars. Thus the understanding of early superhumps is very important in the understanding of WZ Sge stars as a distinct group, but the origin is still an open question.

Many authors have tried to explain the origin of the peculiarity of the WZ Sge stars. Osaki (1995) showed that if the very low mass transfer rate and the extremely low viscosity parameter, $`\alpha `$, of the quiescent disk is assumed, the long cycle length and the large scale outburst can be explained in the disk instability model. Another explanation is a mass transfer burst model, which explains the outburst by the sudden increase of the mass transfer rate from the secondary (Patterson et al. 1981).

The judgment on the two models is given by the observations of the outburst onset. However, the difficulty of the observational study of WZ Sge stars is in their long supercycle length (e.g. 32.5 years of WZ Sge), as well as, the shortness of the rising stage of the outburst of dwarf novae. During the last outburst of WZ Sge in 1978, unfavorable seasonal conditions made detailed and continuous photometric observations difficult. Two superoutbursts of AL Com in 1995 and EG Cnc in 1997 were rather well observed (Kato et al. 1996;Nogami et al. 1997;Matsumoto et al. 1998, and references therein). However, the rising stages of the outbursts were not covered by the observations in both outbursts, too. Many theoretical studies have been done based on the relatively fragmentary data of WZ Sge during previous outbursts and the characteristics of the other members of the WZ Sge stars, but more detailed data of WZ Sge stars during outbursts are necessary to test the theories. So the further outbursts of WZ Sge stars, and the precise observations, especially the observations of the earliest stage, have been strongly desired for a long time.

Here, we report on the first detection of the growth of periodic modulations in the earliest stage of the long-awaited two superoutbursts of AL Com and WZ Sge, which were discovered by S. Kerr on 2001 May 18.51 at $`m_{\mathrm{vis}}=`$13.4 and by T. Ohshima on 2001 July 23.565 UT at $`m_{\mathrm{vis}}=`$ 9.7, respectively. For both outbursts, receiving the reports of the outbursts, we immediately started extensive international campaign of time-series photometric observations through the Variable Star NETwork (VSNET, http://www.kusastro.kyoto-u.ac.jp/vsnet/). Both campaigns succeeded in detecting the rising stages of the outbursts and revealed that periodic modulations (early superhumps) grew after the outburst onset. In this letter, we focus our interest on the earliest stages of the outbursts. The details of the observations of WZ Sge and AL Com will be issued in forthcoming papers.

## 2 Observations and results

The CCD observations reported here were performed by the international VSNET collaboration team using 5.5–80 cm telescopes with time resolutions of 0.5–100 sec.

The magnitudes of AL Com and WZ Sge were measured using several comparison stars (for WZ Sge, see Henden & Landolt 2001), and adjusted to a common scale close to the $`R_\mathrm{c}`$ system by correcting for the systematic difference between observers. Heliocentric corrections to the observed times were applied before the following analyses.

Figure 1 shows the light curves by the earliest observations of the two outbursts. Our observations detected the rapid brightenings with a rate of more than 3 mag d-1 for AL Com and more than 5 mag d-1 for WZ Sge. In both outbursts, no clear modulation was observed just after the outburst onset, but the full amplitude modulations grew up before the outburst maxima. The light curve of WZ Sge clearly shows the growth of periodic modulations superimposed on the rising trend. The growing time scale of the periodic modulations was only one day.

Figure 2 shows the the whole light curves of the outbursts. Since the presence of two types of superhumps in AL Com during its 1995 superoutburst was already described in the literature (Kato et al. 1996), we mainly focus on WZ Sge in this letter, especially on the clarification of two types of humps.

As shown in the upper panel of figure 2, the main outburst continued for 23 days. The declining rate was more than 0.2 mag d-1 at first, however, finally settled into 0.13 mag d-1 which is a typical value for the SU UMa stars.

We measured the peak timings of the humps during the main outburst and performed a period analysis. The cycle counts start by $`E=0`$ at HJD 2452115.0330. There is no uncertainty concerning our cycle count because of quite dense observations. The typical error of the timing is 0.001 d. In the case that the hump is doubly-peaked, the timings of both peaks were measured for one cycle count. Figure 3 shows the $`OC`$ diagram calculated for the orbital period of 0.05668784707 d (Skidmore 1998).

During the period of July 23 – August 3 ($`0E206`$), the major peak timing of recurring humps with a stable period is best fitted by the following equation: $`Peak(HJD)=0.056656(2)E+2452115.0000(2)`$. The period of 0.056656(2) d is 0.05 % shorter than the orbital period of 0.05668784707 d (Skidmore, 1998), but the two periods are very close to each other. On August 4, a different type of humps with a longer period appeared. During the period of August 4 – 16 ($`206E407`$), the peak timing is fitted by another equation: $`Peak(HJD)=0.05726(1)E+2452114.890(4)`$. The period of 0.05726(1) d is 1.01 % longer than the orbital period. These two periods were also confirmed by a period analysis using PDM method.

Figure 4 shows the averaged light curves of two types of humps. The former type of humps with a period of 0.056656(2) d, almost identical to the orbital period, are “early superhumps.” The latter type of humps with a period of 0.05726(1) d, 1.0 % longer than the orbital period, are “superhumps.”

Although there had been a suggestion of two types of periodic modulation during the 1978 outburst (Bohusz & Udalski 1979), the evidence was not yet compelling because of the remaining ambiguity in identifying the hump maxima and cycle counts, as already discussed by Patterson et al. (1981). Our continuous coverage of the entire outburst first unambiguously established the two periods of 0.056656(2) d and 0.05726(1) d for “early superhumps” and “genuine” superhumps, respectively222 The superhump period of 0.05714 d and the fractional superhump excess of 0.8 % reported by Patterson et al. (1981) were found to be incorrect, which suffered from ambiguous identifications of superhumps..

The main outburst terminated on August 16, but the rapid fading stopped on August 18 at 2 mag brighter than its quiescence level. After the dip for 5 days, twelve repetitive rebrightenings were observed between August 21 and September 13. This occurrence of rebrightenings far surpassed the past record of six rebrightenings in EG Cnc.

## 3 Discussion

The detection of the growth of early superhumps “after” the outbursts onset of AL Com and WZ Sge puts a period to the long-continuing argument between the competing two models; the mass-transfer burst model (Patterson et al. 1981) and the disk-instability model (Osaki 1995), originally continuing since 1970s. Although several different theoretical interpretations have been proposed as the cause of WZ Sge outbursts, no observational test has been available before the present outburst. We can now present the first firm observational evidence against the original mass-transfer burst model for the cause of WZ Sge outburst, proposed by Patterson et al. (1981). If the superoutburst is triggered by an enhanced mass-transfer, much larger humps due to the brightened hot spot are expected at the same time with the outburst onset. This is clearly contrary to our observation. This is also supported by Doppler tomography of the earliest stage of the superoutburst (Baba et al. 2001). The strongest emission on velocity maps reside on the opposite side of the expected hot spot, excluding an increased mass-transfer as the origin of the strong emissions.

Some mechanisms for the early superhumps have been proposed by several authors. Our double-peaked profile (figure 4) excludes the hot spot model, since the profile would be single-peaked if the hot spot was the origin (Kato et al. 1996). Nogami et al. (1997) proposed a jet model and a thickened-edge disk model. Recently, a possibility, that the disk reaches to the 3:1 resonance radius before the outburst, is pointed out (Meyer-Hofmeister et al., 1998), and we thought that the slightly distorted disk might be the origin. However, no consensus has been yet reached as to the origin of early superhumps.

Osaki & Meyer (2001; in prep.) suggest that the double peaked light curve at the early stage of the outburst of WZ Sge stars is a manifestation of the 2:1 resonance at the accretion disk rim that was first investigate by Lin & Papaloizou (1979). In binary systems with an extremely small mass ratio, the tidal force is very weak, and the accretion disk can extend so large that a strong 2:1 resonance begins to work (Lin & Papaloizou 1979). A spiral dissipation pattern is produced by this resonance, which may draw a double-peaked light curve. The spiral pattern formed in the extended disk at the outburst onset may be a natural explanation of our observations.

We compared our photometric observations with the spectroscopic observations of WZ Sge. On July 23, just after the outburst onset, we found no emission component at the place of HeII 4686, but on July 24, the line was observed as a strong emission line. The Doppler maps of He ii $`\lambda 4686`$ constructed using time-resolved spectra on July 24 and July 28 show that the accretion-disk emission is dominated by two spiral arms (Ishioka et al. 2001;Steeghs et al. 2001, Baba & Norimoto 2001;Baba et al. 2001). This result indicates that some relation exists between the growth of He ii emission line and the spiral structure, and the observed growth of early superhumps. The double-peaked profile of early superhumps may be explained by the two arms of the spiral structure.333Spiral shocks are seen in other cataclysmic variables (e.g. IP Peg) that do not show similar humps. Also, since IP Peg has a long orbital period, neither the 2:1 nor the 3:1 resonances will occur in that star. However, the mechanisms driving spiral shocks of WZ Sge and above-the-gap dwarf novae can be different. (Baba et al. 2001)

We propose that the physical reason, distinguishing the WZ Sge stars from other dwarf novae, is a very small mass ratio which allows the existence of the 2:1 resonance. The condition of the 2:1 resonance being inside the Roche-lobe is the mass ratio of $`q=M_2/M_10.1`$. The mass ratio is indicated from the superhump excess, $`ϵ`$, which is expressed as $`ϵ=(P_{\mathrm{sh}}P_{\mathrm{orb}})/P_{\mathrm{orb}}`$. WZ Sge stars clearly have small mass ratios compared with usual SU UMa stars. There are only several stars containing WZ Sge stars in the region where the 2:1 resonance can be effective. We succeeded in understanding the WZ Sge stars in the unified way by a single mechanism.

Our observations with high time-resolution and long, continuous coverage not only revealed the behavior at the earliest stage of the outburst, rejecting the mass transfer instability model, but also lead the condition of $`q`$ 0.1, distinguishing WZ Sge stars from SU UMa stars. WZ Sge stars resemble X-ray transients containing black holes in some aspects. The investigation of WZ Sge stars is expected to contribute the understanding of the black hole transients with a similar mass ratio.

###### Acknowledgements.

The international observing campaign through VSNET, totally unprecedented in its extent and temporal coverage made possible the immediate start of the photometric and spectroscopic observations after the outburst detection, and this dense and outstandingly long light curve presented here. We are grateful to numerous collaborators of VSNET for the large contribution to this observation. We thank T. Ohshima for the discovery of the outburst at the earliest stage. We acknowledge Y. Osaki and D. Nogami for the fruitful discussion and useful advice. Part of this work was supported by a Research Fellowship of the Japan Society for the Promotion of Science for Young Scientists (M.U.).


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# Tip effects in scanning tunnelling microscopy of atomic-scale magnetic structures.

\[

## Abstract

The spin-polarized scanning tunnelling microscope (STM) can in principle resolve not only the electronic, but also the magnetic surface structure. We model recent STM measurements achieving magnetic resolution on the atomic scale by a first-principles method. It is shown that the signature of a specific magnetic or non-magnetic STM tip can unambiguously be identified. It is also established that the model of Tersoff and Hamann would yield an electronic as well as magnetic contrast of the surface which is well below STM resolution.

Keywords: Density functional calculations, tunneling, magnetic surfaces, manganese

\]

* corresponding author: w.hofer@ucl.ac.uk

Currently, intensive research is undertaken to understand the complex behavior of spin-systems in thin ferromagnetic (FM) and antiferromagnetic (AFM) metal films. The motivation behind this effort is the ever increasing demand for denser storage of information on magnetic disks, the main storage devices in the computer industry. While traditionally the emphasis was on long range spin-interactions, because these can be influenced by controlled growth of magnetic and non-magnetic multilayers, short range interactions have only recently come into focus. In this range neighboring atoms with different magnetic properties can act as nanomagnets, their magnetic orientation driven by competing exchange interactions between the electrons. The field gained a considerable boost last year by the first demonstration of magnetism on the atomic scale . It is expected that the packing density of information on ultrathin magnetic films can ultimately be brought down to the very level of single atoms. We may therefore not exaggerate by saying that nanomagnetism is today the most promising field within the burgeoning area of nanotechnology.

The spin-polarized (SP) scanning tunnelling microscope (STM), which was used to perform the first local measurements of antiferromagnetism on an atomic scale, can also serve as a tool to probe complex spin structures on surfaces, as recently demonstrated . In this case a magnetic tip tunes in on the spin states of electrons on the sample surface and reveals the magnetic, rather than the electronic, structure of the sample. But the current theoretical model, employed to elucidate the magnetic contrast, disagrees with experiments by one order of magnitude. In order to exploit the full potential of this method for quantitative measurements of magnetism on the atomic scale it is necessary to understand in detail how this contrast actually arises.

We shall show in this Letter that the missing information is the chemical and electronic structure of the tip. To this end we simulate STM measurements from first principles, employing magnetic and and non-magnetic model tips and the STM code recently introduced (bSCAN ). In particular we analyze, whether (i) the corrugation is really substantially enhanced if a tungsten terminated tip is used ; and (ii) whether contamination of the tip with surface atoms might change the images. The first point seems important because extensive simulations of STM scans on an iron surface brought no evidence for an actual enhancement of the corrugation . In addition, it was shown on metal alloy surfaces that a tungsten terminated tip in fact diminishes rather than enhances the corrugation . Furthermore, we could demonstrate that relaxation effects in the close distance range enhance the corrugation by about 10 to 15 pm . Given this evidence the only route for a fuller understanding are detailed simulations, which we present in this paper.

The paper is structured as follows. First we present results of our calculation of the W(110) surface with a single Mn overlayer. The corrugation of the surface, if evaluated from the local density of states, will be shown to be very small and in fact below the limit of STM resolution. Then we demonstrate that due to the influence of the electronic properties of a tungsten tip the corrugation is reversed and enhanced by a factor of about five. This contrast reversal due to tungsten tips is quite common on magnetic surfaces . It is the first time, however, that we also obtain a substantial contrast enhancement. Finally, we present the simulated images of the W(110)Mn AFM surface for an Fe terminated and a Mn terminated tip. Here we show that the tip most likely used in one of the experiments was contaminated by Mn atoms.

The electronic structure of the sample and the tip surface were calculated within density functional theory in a two step procedure, chosen for efficiency. First, we calculated the groundstate interlayer distances of the surface and a W(100)X terminated tip, where X is the single apex atom. For this part of the calculation we used the Vienna ab initio simulation program (VASP) . This groundstate geometry was then used in the full-potential augmented plane wave calculation of electronic surface properties (FLEUR, contrary to the version described in  our code does not include spin-orbit coupling). This full-potential method is still the most precise numerical tool for a complex magnetic system. For both steps we employed a spin-polarized generalized gradient approximation to exchange and correlation energy according to Perdew et al. (PW91) .

The STM currents and corrugation were computed with a perturbation approach based on Bardeen’s integral . The program computes the integral numerically by summing up all states within a given energy interval. The interval chosen in our simulations was 50meV, it is larger than the thermal broadening of states at the temperature of measurements, which Heinze et al give as 16K . The reason for this increase is that we sought to avoid an unrealistically selective evaluation, which might be distorted by numerical limitations.

We started our simulations by computing the groundstate properties of the W(110) surface with a FM or AFM Mn adlayer. This adlayer grows pseudomorphically on the tungsten surface . Initially, we determined the equilibrium position of the ion cores. The relaxations were performed with VASP. The energy cutoff of the optimized pseudopotentials  for W and Mn was set to $`E_{cut}=230`$eV. We used a Monkhorst-Pack grid  of (8 $`\times `$ 8 $`\times `$ 1) $`k`$-points for the Brillouin-zone integration. The system was simulated by a repeated slab of seven W layers and one Mn layers on both sides of the tungsten slab. The vacuum layer separating the repeated slabs was approximately nine Å thick, this distance is in every case sufficient to guarantee that adjacent slabs are completely decoupled. The lattice constant of the tungsten lattice had previously been computed by minimizing the crystal energy within the PW91 functional . There, we obtained a slightly larger constant of 3.19 Å compared to the experimental value of 3.16 Å. The interlayer distance between the tungsten surface and the Mn adlayer is smaller than the ideal bulk interlayer distance, we obtain an inward relaxation of 5.3 % (interlayer distance of 2.13 Å versus 2.25 Å of the ideal lattice). We considered two configurations: the FM surface and a c(2 $`\times `$ 2) AFM surface. We could detect no surface buckling due to the magnetic properties of the surface atoms. In both cases, the FM as well as the AFM surface, we obtain the same vertical positions for the two Mn atoms.

The equilibrium positions were the input for the calculation of electronic groundstate properties using a full potential code (FLEUR). In this calculation we used the same number of k-points (16), and the same GGA exchange correlation potential (PW91). Heinze et al.  obtained the AFM surface as the magnetic groundstate. In our calculation the energy difference between FM and AFM ordering of -5 meV/Mn is below the level of precision even of full-potential methods. Therefore we would conclude that both states are equally probable. However, our calculation did not include spin-orbit coupling. Spin-orbit coupling on this surface favors AFM ordering  and thus shifts the balance slightly towards the AFM configuration.

The induced moment in surface atoms is 0.24 $`\mu _B`$, it decays into the bulk and is close to zero for the central layer. The magnetic moment of the Mn atoms is 3.58 $`\mu _B`$, which is a consequence of the higher interatomic distance in our calculation due to gradient corrections for the exchange correlation functional. For the FM surface we obtain a magnetic moment of 3.62 $`\mu _B`$. To evaluate the density of states (DOS) in the Mn layer we used a triangular mesh of 36 k-points. The DOS of the two atoms in the AFM layer is shown in Fig. 1. The majority and minority bands are below and above the Fermi level, respectively, the spin splitting in our calculation is about 4 eV (middle of majority to middle of minority band). Even though the exchange correlation and the lattice constant differ in our calculation, the DOS is virtually identical to the one obtained by Heinze et al. . In case of spin-polarized surfaces the contributions from spin-up and spin-down states are computed separately. The spin of a tunnelling electron is conserved, which means that we do not consider the possibility of spin-flips during tunnelling.

Here we present only the results of our simulations for the AFM surface. Initially, we simulated a scan with a clean tungsten tip. The electronic structure of this tip is characterized by a high contribution of $`d_{xz}`$ and $`d_{yz}`$ states . Furthermore, the DOS in the vacuum has its maximum at + 0.7 eV, and it is rather low at the Fermi level (0.42 states/eV). For these reasons a clean tip does not generally produce images of high contrast. In our simulation this is reflected by the corrugation height of 2 pm (distance 4.5 Å, - 3 mV sample bias and 0.5 nA tunnelling current), shown in Fig. 2 (a). The corrugation is lower than the experimental values by about 13 pm. Considering that the separation between tip and sample is already at the lower limit of stability , we attribute this difference to atomic relaxations of the system. The paramagnetic tip does not differentiate between the two Mn atoms; both are equal in the experiments  and the simulations. A paramagnetic tip thus shows only the chemical structure of the surface. In this context it seems interesting to differentiate between effects of the surface electronic structure and effects due to the overlap between tip and sample wavefunctions. For this reason we have also plotted the local density of states (LDOS) at the same distance (see Fig. 2 (b)). The corrugation in this simulation is below the resolution of even a high-precision STM . Neither the atomic positions, nor the magnetic structure of the surface as it appears in the scans can be accounted for by the electronic properties of the surface alone.

The experiments with a ferromagnetic tip used a Fe-coated tungsten tip. We model the tip by a tungsten film with a Fe apex atom. Since the chemical nature of the apex atom is commonly the most important parameter in scans on metals , a single Fe atom seems sufficient. It is unclear, however, whether the tip was contaminated in the experiments by a contact with the Mn adlayers. Therefore we also account for this possibility by simulating scans with a Mn terminated tip. The results of our simulations are presented in Fig. 3. It should be noted that given plots refer to a median distance of 4.5 Å. The current value was chosen accordingly and is smaller than for the tungsten tip (Fe-tip 0.1 nA, Mn-tip 0.2 nA). The reason for simulating scans at a specific height rather than a specific tunnelling current is the absolute value of the current obtained in the measurements (34 nA). In a simulation this high current leads to a tip-sample separation well below the level, where the system is mechanically stable . For this reason we estimate the signatures of different tips at a given tip-sample separation, which we know to be at the lower end of tip stability.

The simulations with magnetic tips in every case reveal the magnetic structure of the surface. This is due to the changed coupling of spin-up and spin-down states of sample and tip. A detailed account of the electronic structure of Fe-terminated and Mn-terminated tips is given in . Fig. 3 (a) shows the simulation with a Fe-terminated tip. While the qualitative features of the simulation are equal to the experimental results , the corrugation height is much higher than the experimental value. Judging from results on other metal surfaces, this feature would be quite unusual. In fact, a corrugation this much higher than the simulated value has so far not been observed. For this reason we also simulated scans with a Mn-terminated tip. This simulation is presented in Fig 3 (b). The qualitative features remain the same, but the corrugation height (18 pm) is now in accordance with experimental values, if we assume a partial depolarization of tunneling electrons due to the orientation of the magnetic axes. A similar assumption, with a similar result (polarization of tip states 40%, corrugation height 7 pm), was made in the previous paper by Heinze et al. . We therefore conclude that the actual tip in the measurements was contaminated by Mn atoms of the surface.

It might seem hard to understand, why the actual current in the experiments is so much higher than in the simulations (34 nA versus 0.1 to 0.5 nA). In the simulations we obtained the current values by assuming that the distance between tip and sample is at the lowest limit of mechanical stability, or about 4.5 Å(core-core distance) . Generally, the tunnel current on a metal surface under these conditions amounts to 1-10 nA in simulations . That it is only one tenth of this value in the present situation is due to the low density of states at the Fermi level (see Fig. 1). This low density of states yields a number density at the vacuum boundary of $`n(𝐫)2\times 10^3`$Å<sup>-3</sup>, which is about 10% of the number density encountered at the vacuum boundary of transition metals . Note that the same reduction due to the low density is encountered by every method of STM simulation, whether it is based on scattering theory or perturbation theory, as long as it relies on density functional theory.

Within groundstate density functional theory only two effects could lead to substantially changed current values: (i) The change of the magnetic splitting due to spin-orbit coupling. (ii) The change of the exponential decay due to image potentials. Both effects seem negligible in the present situation. The first, because the density of states is the same, whether spin orbit coupling is neglected, as in our calculation, or whether it is included, as in the previous calculation . The second does not change the number density at the vacuum boundary, which is already too low for any agreement with experimentally measured currents. So that we arrive at the conclusion that no current treatment of STM, based on first principles density functional theory, is suitable to reproduce the measured current values.

It is conceivable that the difference is due to excitations or dynamic processes during tunneling. The energy range, for example, of tunneling electrons could not be limited to the Fermi level, if the system is excited. This question has been analyzed theoretically by Todorov, and it was found that the temperature gain due to a bias voltage in the range of a few mV is about 100K . For a substantial change the energy of the tunneling electrons would have to be about 2eV below the Fermi level. Since this energy shift corresponds to a temperature change of more than 1000K, we can exclude this possibility. Finally, it seems possible that phonon excitations due to interactions between tip and sample have an effect on the tunneling current. Here, we find that the change of the tunnel current due to phonon excitations is less than 10% even for highly polar molecular bonds . In summary, we can exclude that any of these effects may alter the tunnel current by two orders of magnitude. Therefore the disagreement between experiments and simulations concerning the measured current values cannot be removed in any treatment relying on groundstate density functional theory. Since this theory has been so effective in the qualitative and quantitative modelling of experiments in condensed matter physics, we think that the disagreement provides a good reason for a careful revision of the experiments. Considering the acceptable agreement between measured and calculated corrugations and pending further experimental results we think that the main contributions to the measured current should be independent of the lateral position of the STM tip, i.e. due to a current background not covered in our simulation.

The work was supported by the British Council and the National Research Council. Computing facilities at the UCL HiPerSPACE center were funded by the Higher Education Funding Council for England. AJF was also supported by an Advanced Fellowship from the Engineering and Physical Sciences Research Council. Helpful discussions with Matthias Bode and Stefan Blügel are gratefully acknowledged.


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# Designer mesons for exploring factorization in 𝑏 decays

## 1 Testing factorization

An outstanding task in heavy-flavor physics is to understand the strong-interaction dynamics in exclusive decays of $`b`$ mesons or baryons. Often this is a condition *sine qua non* for extracting information on CP violation or possible physics beyond the standard model. A highly successful tool for this task is the concept of factorization , where a quark-antiquark pair created in the decay of the $`b`$-quark forms a meson independently of the remaining process (Fig. 1a). To make full use of this tool we need to understand how well it works quantitatively, and under which circumstances, i.e., for which decay channels.

To be specific let us decompose a decay amplitude into its factorizing and non-factorizing parts, $`𝒜=𝒜_{\mathrm{fact}}+𝒜_{\mathrm{non}}`$. Mechanisms contributing to $`𝒜_{\mathrm{non}}`$ are for instance non-factorizing gluon exchange (Fig. 1b), annihilation (Fig. 1c), intrinsic charm in the meson wave functions , or so-called charming penguins . In decays where factorization works well we have $`|𝒜_{\mathrm{non}}||𝒜_{\mathrm{fact}}|`$, and to infer on the size of $`𝒜_{\mathrm{non}}`$ from the measured branching ratio is not easy. An alternative strategy is to take channels where $`𝒜_{\mathrm{fact}}`$ is absent or suppressed because of some symmetry: then $`𝒜_{\mathrm{non}}`$ is much more “visible”. Information from such channels can then be used to estimate $`𝒜_{\mathrm{non}}`$ in decays where one can argue that the non-factorizing decay mechanisms contribute with similar size.

## 2 Decays into designer mesons

A wide range of mesons is almost designed to “switch off” the factorizing piece of the decay amplitude . Several mesons have small or zero coupling to the vector and the axial vector currents for symmetry reasons. An example are the scalars $`a_0(980)`$ and $`a_0(1450)`$, whose decay constants are proportional to the tiny difference of the $`u`$ and $`d`$ quark masses and vanish in the limit of exact isospin symmetry. Other examples are $`b_1`$, $`\pi (1300)`$, and to a lesser degree $`K_0^{}`$. Unfortunately, there is no experimental information on these decay constants, but the theory estimates in Table 1 suggest that they might be accessible in $`\tau `$-decays at present or planned facilities. In the heavy quark sector, the decay constant of the $`\chi _{c0}`$ is zero because of charge conjugation invariance, and there is a charmed axial meson whose decay constant vanishes in the heavy-quark limit .

The suppression of $`𝒜_{\mathrm{fact}}`$ for these mesons is circumvented in decays with penguin operators involving the scalar or pseudoscalar current. All quark-antiquark currents in the effective Hamiltonian for $`b`$ decays have however spin zero or one, and for mesons of higher spin such as $`X=a_2,\pi _2,\rho _3,K_2^{},D_2^{},\chi _{c2}`$ we strictly have $`𝒜_{\mathrm{fact}}=0`$.

To suppress the factorization mechanism one must chose the flavor structure of a decay mode so that the designer meson $`X`$ has to be emitted from the weak current and cannot pick up the spectator from the $`B`$ as does meson $`Y`$ in Fig. 1a. In Table 2 we list some of the many channels satisfying this criterion. To know how important non-factorizing mechanisms are in these modes may help us understand the dynamical origins of factorization itself, because arguments based on color transparency  and arguments starting from the color structure ($`1/N_c`$ counting)  do not apply to the same decays. Note that the decay $`B^+K^+\chi _{c0}`$, where factorization follows from color transparency to the extent that the $`\chi _{c0}`$ has a small radius, has recently been observed . If the emitted meson $`X`$ is made from light quarks, color transparency predicts non-factorizing interactions to be small if the energy-mass ratio $`E_X/m_X`$ is large. This can be tested by comparing channels with designer mesons of different mass.

Exploring factorization in designer decays is complementary to the classical factorization tests with modes like $`\overline{B}D^+\pi ^{}`$, $`\overline{B}D^+a_1^{}`$, etc. To obtain meaningful constraints on $`𝒜_{\mathrm{non}}`$ there one needs high precision, both in the measurement and the theory calculation, with decay constants and form factors being crucial ingredients. In designer decays, where the branching ratio gives rather direct information on $`𝒜_{\mathrm{non}}`$, one can relax these requirements. The price to pay is typically a lower branching fraction and the requirement to handle multi-particle final states. Angular analysis may be necessary, e.g., in order to separate suppressed decays into $`K_0^{}`$ or $`K_2^{}`$ from allowed ones into $`K_1^{}`$ since the three states are nearly mass degenerate and decay predominantly into $`K\pi `$.

In analogy to usual factorization tests  it is actually not necessary to separate resonant production of designer mesons from continuum production: the suppression of $`𝒜_{\mathrm{fact}}`$ holds for instance just as well for a $`K_2^{}`$ as for $`K\pi `$ continuum state with angular momentum $`J=2`$.

## 3 Decays into heavy-light states and hard non-factorizing interactions

$`B`$ decays into a $`D`$ or $`D^{}`$ and a light meson $`X`$ emitted by the weak current allow the application of powerful theory concepts. Among them is QCD factorization , where $`𝒜_{\mathrm{non}}`$ can be separated into a soft part $`𝒜_{\mathrm{non},\mathrm{soft}}`$ that is power suppressed in $`1/m_b`$ and a part $`𝒜_{\mathrm{non},\mathrm{hard}}`$ of order $`\alpha _s`$ due to hard interactions. The latter corresponds to diagrams as in Fig. 1b and can be calculated if one knows the meson distribution amplitude $`\phi _X(u)`$ describing the transition from the $`q\overline{q}`$ pair to the meson $`X`$. Such a mechanism evades the suppression discussed above. In Fig. 1b an interaction takes place between the creation of the $`q\overline{q}`$ pair at the $`b`$ decay vertex and its hadronization into the meson $`X`$. Even if $`X`$ has small or zero coupling to the *local* quark-antiquark current of the $`b`$ decay, its distribution amplitude $`\phi _X(u)`$ need not be small since it involves the corresponding *nonlocal* current. In fact, $`|\phi _X(u)|^2`$ is related to the probability that $`X`$ fluctuates into a current $`q\overline{q}`$ pair, and we used this relation in  to estimate the size of the meson distribution amplitudes. Experimental constraints on these important quantities could be obtained in the process $`e^+e^{}e^+e^{}X`$ when one of the lepton beams receives a large invariant momentum transfer $`Q^2`$. This has already been exploited for the mesons $`\pi `$, $`\eta `$ and $`\eta ^{}`$ .

In Table 3 we estimate branching ratios for some decay modes, both in naive and in QCD factorization. We find non-factorizing contributions $`𝒜_{\mathrm{non},\mathrm{hard}}`$ of similar size for decays into designer mesons and for modes like $`\overline{B}D^+\pi ^{}`$, where they only amount to a few percent of the large amplitude $`𝒜_{\mathrm{fact}}`$. In designer channels, on the other hand, $`𝒜_{\mathrm{non},\mathrm{hard}}`$ can be comparable to or bigger than $`𝒜_{\mathrm{fact}}`$, as comparison of the naive and QCD factorization results in Table 3 shows. To be sure, our rate estimates are fraught with uncertainties from the unknown decay constants and distribution amplitudes, and also with a strong renormalization scale dependence of $`𝒜_{\mathrm{non},\mathrm{hard}}`$ at leading order in $`\alpha _s`$. Most important is however that $`𝒜_{\mathrm{non},\mathrm{hard}}`$ is *tiny* on the scale of, say, the amplitude for $`\overline{B}D^+\pi ^{}`$ and may well be overshadowed by the soft factorization breaking described by $`𝒜_{\mathrm{non},\mathrm{soft}}`$. Whether this is the case could be revealed by data on the branching ratios for designer channels. Since calculating $`𝒜_{\mathrm{non},\mathrm{soft}}`$ is extremely hard for theory, this would be valuable information indeed. Note that for some channels even the small rates we estimated should be within current experimental reach, and measurement would be even easier if $`𝒜_{\mathrm{non},\mathrm{soft}}`$ were large compared with our estimates of $`𝒜_{\mathrm{fact}}+𝒜_{\mathrm{non},\mathrm{hard}}`$.

## 4 Decays into light-light states and penguins

$`B`$ decays into two light mesons present a much greater complexity in the electroweak and the strong dynamics. Among the questions currently under debate is the importance of annihilation graphs (Fig. 1c) with penguin operators, which could have a strong impact on the study of CP violation. Whether annihilation graphs can be reliably calculated is controversial: whereas in QCD factorization they are $`1/m_b`$ corrections and can only be estimated , their evaluation for $`BK\pi `$ in the pQCD approach of Li et al.  found them to be substantial and with a large phase relative to the factorizing contribution. Notice that depending on that phase one can obtain the same branching fraction with a small or a large contribution from $`𝒜_{\mathrm{non}}`$, see Fig. 2a. Hints concerning the two scenarios sketched there could be obtained in the designer modes $`\overline{B}\pi ^+K_2^{}`$ and $`B^{}\pi ^{}K_2^0`$. Compared with $`B\pi K`$ the factorizing amplitude $`𝒜_{\mathrm{fact}}`$ would be suppressed but not $`𝒜_{\mathrm{non}}`$, where penguin annihilation contributes, and the total amplitude would be quite different in the two cases, see Fig. 2b.

## 5 More use for designer mesons

Designer mesons are a versatile tool to suppress selected contributions in $`b`$ decay processes. This can be used to explore the dynamics of factorization, but there are other possibilities. One example is to extract the CKM phase $`2\beta +\gamma `$ using the interference between mixing and decay in $`B^0/\overline{B}^0D^\pm a_0^{}`$ or similar channels . In contrast to the well-studied case of $`B^0/\overline{B}^0D^\pm \pi ^{}`$, the designer channels can have large interference effects, the price to pay being a lower total event rate. Ways to investigate CP violation in decays to light-light final states with designer mesons have been proposed in . With the experimental possibilities at present and in the near future, decays into designer mesons should provide various possibilities to study important aspects of $`B`$ physics.


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# Theory in a Virtual Observatory

## 1. Introduction

There are numerous types of theoretical data which, if integrated in a VO, will without doubt enhance its scientific capabilities. Although it has been stressed the VO itself is not intended to be a remote observatory, some branches in the theory part of a VO could very well emulate such behavior. One can imagine that after an initial selection from a set of models or a match to an observation, fine-tuning be done by re-running the models, given enough computer time and access to software (for an existing example see e.g. Pound et al. 2000).

It is perhaps instructive to view the theory part of a VO from two different points of view: that of the theorist and that of the observer.

## 2. The Theorist

What will a theorist find in a VO? He will find a large number of models that can be “observed”. Observing such models can be done in several ways. First, one can make simulated observations of simulation data, and then compare observations with these models. Given that many models add the independent time parameter, simulations also add the complexity of exploring 4-dimensional histories and finding a best match in the time domain. The 3D spatial information will mostly likely be on a grid, or a discrete set of points.

A new and largely unused capability of theory data in a VO will be to compare models with models, much like observations are compared. This should also result in improved models, as differences and similarities between models can quickly be highlighted.

Theorists will also find a variety of standard initial conditions or benchmark data in a VO, which will make it easier to test new algorithms and compare them to previously generated data. In addition, one could also argue that besides saving the data, saving the code that generated the data will be valuable. Finally, adding theoretical data to a VO will undoubtedly also spur new data mining and CS techniques.

## 3. The Observer

What will an observer find about theory data in a VO? First, models can be selected and compared to observations, processing those models as though they were observed with a particular instrument.

Second, theory data can also be used to calibrate observations. Examples are: comparing Hipparchos proper motion studies with a similar analysis applied to simulations, and using stellar evolution tracks to determine cluster ages from an HRD. The added complexity of theoretical data will need new searching and matching techniques, and thus bring different type of data mining and computer science to the playing field.

## 4. Data Collection Toy Model

In order to develop a better understanding of theory data, we have started collecting111http://www.manybody.org/; various types of theory data, mostly simulations in which time is the independent variable. Some datasets are simple benchmarks, taking initial conditions for well-known problems in Astrophysics, going back to the first published benchmark of the IAU 25-body problem (Lecar 1968).

During the IAU 208 conference in Tokyo (Teuben 2002) a survey was undertaken amongst practitioners of a well defined subset of theory data: particle simulations. These ranged from planetary to cosmological simulations, and included grid-based as well as particle-based calculations. One noteworthy find was that a surprisingly large fraction of the theorists would rather not like to see their data published in a VO, since computers get faster each year, algorithms get better and data ages quickly. Unlike observations, theoretical data often suffer from assumptions and thus comparisons can have less meaning than naively thought.

On a technical note, simulation data actually do not differ much from observational data. Most theoretical data sets fall two types: grid based (“image”, each datum being the same type) or particle based (a “table” with columns and rows). An image can also be seen as a special case of a table. In recent years, added complexities are nested grids, such as in AMR, and the tdyn tables in Starlab’s kira code (Portegies Zwart et al. 2000), where only relevant particles are updated. The miriad uv-data format is an example where such complexities have also been introduced to observational data. Defining the header and meta data for theoretical data will be at least as challenging as that for observational data.

## 5. GRAPE-6 data archive

The recently completed GRAPE-6 (Hut and Makino 1999, Makino 2002) can now produce massive datasets with a size of Terabytes for a single run. In order to handle these data, and to share them with ‘guest observers’, we have started to set up a data archive (see also the manybody.org web site). In the near future we plan to start federating our archive with other theory archives and with the budding Virtual Observatories.

### Acknowledgments.

We thank the Alfred P. Sloan Foundation for a grant to Hut for observing astrophysical computer simulations in the Hayden Planetarium at the Museum. We also thank the American Museum of Natural History for their hospitality.

## References

Hut, P., and Makino, J. 1999, Science 283, 64

Lecar, M. 1968, Bull.Astr. 3, 91 in: Colloque sur le problem gravitationnel des N corps

Makino, J. 2002. in Astrophysical Supercomputing using Particle Simulations, ed. J. Makino, and P. Hut (San Francisco: ASP), in press

Portegies Zwart, S.F., McMillan, S.L.W., Hut, P. & Makino, J., 2001, MNRAS, 321, 199

Pound, M.W., Wolfire, M.G., Mundy, L.G., Teuben, P.J., in ASP Conf. Ser., Vol. 216, Astronomical Data Analysis Software and Systems IX, ed. N. Manset, C. Veillet, & D. Crabtree (San Francisco: ASP), 628

Teuben, P.J. 1994, in ASP Conf. Ser., Vol. 77, Astronomical Data Analysis Software and Systems IV, ed. R. A. Shaw, H. E. Payne, & J. J. E. Hayes (San Francisco: ASP), 398

Teuben, P.J. et al. 2001, in ASP Conf. Ser., Vol. 238, Astronomical Data Analysis Software and Systems X, ed. F.R. Harnden, Jr., F.A. Primini, & H.E. Payne (San Francisco: ASP), 499

Teuben, P.J. 2002, in Astrophysical Supercomputing using Particle Simulations, ed. J. Makino, and P. Hut (San Francisco: ASP), in press


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# Exciton/free-carrier plasma in GaN-based quantum wells: Scattering and screening

## Abstract

The degree of ionisation of a two-dimensional electron-hole plasma is calculated in the low-density (Boltzmann) limit. The electron-hole interaction is considered for all states: optically active and inactive, bound and unbound. The theory is applied to exciton/free-carrier plasma in GaN-based quantum wells at room temperature.

Room-temperature operation of blue quantum-well lasers, based on GaN or ZnSe, is no longer a novelty. However, the nature of lasing in wide-gap semiconductors and quantum wells has not yet been completely understood. The large exciton binding energy in wide-gap semiconductors and quantum wells favours excitonic gain processes for which no satisfactory theoretical treatment exists. A knowledge of the balance between excitons and free carriers is crucial in determining the dominant gain process. It is known that a naive application of the Mott criterion for the metal-insulator transition as well as the use of a single-bound-state law of mass action are insufficient, as screening of excitons by the electron-hole plasma and strong scattering of particles within the plasma both play a crucial role.

For a consistent description of the electron-hole plasma at a temperature which is higher then the exciton binding energy, bound states and unbound scattering states should be treated on the same footing. In what follows we present such a consistent treatment for the purely two-dimensional (2D) case in the low-density (Boltzmann) limit.

Following an approach applied in 3D to nuclear matter, an ionic plasma, and the electron-hole system in excited semiconductors, we divide the total electron (hole) density between two terms:

$$n_a=n_a^0+n_a^{corr}.$$
(1)
The first term $`n_a^0`$ is the density of uncorrelated quasiparticles with renormalized energies. Only this term should be taken for the screening radius calculation. All correlation effects both in the bound and continuum states are incorporated into the second term $`n_a^{corr}`$ which is called the correlated density. The lower index in Eq. (1) is a species index, $`a=e`$ for electrons and $`a=h`$ for holes.

In the low-density limit there is no need to go beyond two-particle correlations. This allows us to separate clearly the role of the inter-particle Coulomb interaction from the phase-space filling effects. It is tempting to relate $`n_a^{corr}`$ and $`n_a^0`$ by a simple law of mass action with the single exciton bound state energy reduced by screening. The main shortcoming of this approach is a disregard of the strong scattering of unbound carriers. A complete account of scattering states as well as all (optically active and inactive) bound states requires the calculation of a two-body partition function which involves summation over all two-particle states. In the low-density (non-degenerate) limit, for which there is no Pauli blocking, a 2D analogue of the modified mass action law reads

$$n_a^{corr}=\underset{b}{}n_a^0n_b^0\frac{2\pi \mathrm{}^2}{\mu _{ab}k_BT}Z_{ab},$$
(2)
where $`\mu _{ab}=m_am_b/(m_a+m_b)`$ is the reduced effective mass, and $`Z_{ab}`$ is the two-body interaction part of the partition function. Note that due to charge-neutrality the total electron-hole density $`n_e=n_h=n`$ is independent of species, whereas $`n_e^0n_h^0`$ and $`n_e^{corr}n_h^{corr}`$ if the electron and hole have different masses.

The electron-hole part of the partition function which exhibits bound states (excitons) is given by

$$Z_{eh}=\underset{m,\nu }{}\mathrm{exp}(\beta E_{m,\nu })+\frac{1}{\pi }_0^{\mathrm{}}\left(\underset{m=\mathrm{}}{\overset{\mathrm{}}{}}\frac{d\delta _m(k)}{dk}\right)\mathrm{exp}\left(\beta \frac{\mathrm{}^2k^2}{2\mu _{eh}}\right)𝑑k,$$
(3)
where $`\beta =1/(k_BT)`$, $`m\mathrm{}`$ is the projection of the angular momentum onto the axis normal to the plane of 2D motion ($`m=0,\pm 1,\pm 2,\mathrm{}`$), $`\mathrm{}^2k^2/2\mu _{eh}`$ is the energy of the relative motion of the unbound (scattered) electron and hole, $`k`$ is the absolute value of the relative motion momentum, $`\delta _m(k)`$ are the 2D scattering phase shifts introduced in the standard way, $`E_{m,\nu }`$ are the bound-state energies (index $`\nu `$ enumerates bound states with given $`m`$), and the double sum in the first term ranges only over bound states. Equation (3) is the 2D analogue of the Beth-Uhlenbeck formula, and it is derived in the same fashion as in the 3D case. The scattering term in the right-hand side of Eq.(3) gives the contribution to $`Z_{eh}`$ of the electron-hole attraction in the continuum part of the energy spectrum. The electron-electron and hole-hole parts of the partition function $`Z_{ee}`$ and $`Z_{hh}`$ contain the scattering term only.

Equations (1-3) provide a consistent description of the ionisation degree, defined as $`\alpha =n_e^0/(n_e^0+n_e^{corr})`$. Technically the most difficult problem is to calculate the binding energies and scattering phase shifts in a screened Coulomb potential. We use for this purpose the variable-phase method known from scattering theory. In this method the scattering phase shift and the function defining bound-state energies can be obtained as a large distance limit of the phase function, which satisfies the first-order, nonlinear Riccati equation originating from the radial Schrödinger equation.

In this paper we model the screened Coulomb interaction in a 2D plasma by the well-known Thomas-Fermi expression for a statically screened Coulomb potential:

$$V_s(\rho )=\frac{e^2}{ϵ}_0^{\mathrm{}}\frac{qJ_0(q\rho )}{q+q_s}𝑑q=\frac{e^2}{ϵ}\left\{\frac{1}{\rho }\frac{\pi }{2}q_s[𝐇_0(q_s\rho )Y_0(q_s\rho )]\right\},$$
(4)
where $`q_s`$ is the 2D screening wavenumber (which depends on temperature and carrier density), $`ϵ`$ is the static dielectric constant of the semiconductor, $`J_0(x)`$, $`Y_0(x)`$, and $`𝐇_0(x)`$ are the Bessel functions of the first and of the second kind and the Struve function. The upper sign in Eq. (4) is for electron-hole attraction, the lower sign is for electron-electron or hole-hole repulsion. Being the long-wavelength static limit of the random phase approximation for a purely 2D case, Eq. (4) is the simplest model for the screened Coulomb potential in 2D. Nevertheless, this expression reflects the fact that the statically screened potential in 2D decreases at large distances slower than in the 3D case. Despite numerous realistic corrections, Eq. (4) remains the most widely used approximation for the 2D screening, especially for the screened exciton problem. The variable-phase method application to scattering and bound states in the screened Coulomb potential (4) is described in detail in our recent paper. The method is especially effective for calculation of shallow-state binding energies and low-energy scattering phase shifts. Applying the variable phase method together with a 2D analogue of the Levinson’s theorem, we have found that with decreasing $`q_s`$ several bound states with different angular momenta appear simultaneously at certain integer values of $`1/(q_sa^{})`$, where $`a^{}`$ is the effective (excitonic) Bohr radius. This degeneracy is different from the well-known degeneracy of the unscreened 2D exciton states. In the low-density limit ($`q_sa^{}0`$) the number of bound states oscillates around $`1/(q_sa^{})`$ with the period and amplitude of oscillations proportional to $`1/\sqrt{q_sa^{}}`$. Then, using the expression for the Thomas-Fermi 2D screening wavenumber $`q_s`$ for a two-component non-degenerate electron-hole plasma, $`q_sa^{}=4\pi (\mathrm{Ry}^{}/k_BT)(n_e^0a^2+n_h^0a^2)`$, $`\mathrm{Ry}^{}`$ being the excitonic Rydberg, one can find the ratio of the free-carrier density to the total density. For a model semiconductor with $`m_e=m_h`$, this ratio is equal to $`2/3`$ in the low-density limit. This result is different from the single-bound-state law of the mass action, which gives a complete ionisation of bound states ($`\alpha 1`$) in the same limit.

Figure 1 shows the results from the calculation of the electron-hole part of the partition function, $`Z_{eh}`$, which contains both the bound state sum and the scattering phase shift integral. In this figure $`Z_{eh}`$ is plotted as a function of the inverse screening wave number $`1/q_s`$ measured in units of the effective Bohr radius $`a^{}`$. The temperature is given in units of the bulk excitonic Rydberg $`\mathrm{Ry}^{}`$.

To emphasize the role of scattering we show on the same plot the bound-state sum, $`Z_{bound}=_{m,\nu }\mathrm{exp}(\beta E_{m,\nu })`$, which exhibits jumps whenever new bound states appear. These jumps become higher with increasing screening length $`1/q_s`$ since several bound states appear simultaneously. A proper account of scattering eliminates these unphysical jumps.

We calculated the density dependence of the degree of ionisation $`\alpha `$ in the 2D low-density (Boltzmann) limit for $`k_BT=1\mathrm{Ry}^{}`$, which roughly corresponds to GaN at room temperature. Over a wide range of pair densities, $`0.01<na_{}^{}{}_{}{}^{2}<0.1`$, $`\alpha `$ is almost independent of density, and it increases outside this range. The minimal value of the degree of ionisation, $`\alpha _{min}0.34`$, corresponds to $`na_{}^{}{}_{}{}^{2}0.04`$ ($`n5\times 10^{12}\mathrm{cm}^2`$ for GaN). Even at the relatively high densities of $`10^{12}`$ cm<sup>-2</sup> we find that there is a single bound state having a binding energy of the order of $`k_BT`$ which is available to participate in excitonic lasing.

We also calculated the second virial coefficient of the dilute 2D electron-hole plasma in GaAs and GaN-based quantum wells at room temperature. These calculations show a striking difference between a strongly correlated exciton/free-carrier plasma in GaN and a nearly ideal electron-hole gas in GaAs.


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# 1 The luminosity-distance vs. redshift curve for several models, relative to the curve with Ω_{𝑡𝑜𝑡}=0 (dotted horizontal line). The dashed curve is a best fit to the supernova data assuming the Universe is accelerating (Ω_𝑚=0.3, Ω_Λ=0.7); the solid line is the oscillation model with Ω_𝑚=0.3, Ω_𝑆=0.7, 𝑀=4⋅10¹¹ GeV, 𝑚=10⁻¹⁶ eV; the dot-dashed line is Ω_𝑚=0.3, Ω_𝑆=0.7 with no oscillations, and the dot-dot-dashed line is for Ω_𝑚=1 again with no oscillations.

## Acknowledgements

We thank T. Bhattacharya for explaining to us the proper procedure to average over the magnetic field, to A. Albrecht, S. Dimopoulos, J. Erlich, C. Grojean, S. Habib, M. Kaplinghat, L. Knox, A. Linde and R. Wagoner for useful discussions, and to G. Raffelt for comments on the first version of this paper. N.K. thanks the members of the T-8 group at Los Alamos for their hospitality where this work was initiated. C.C. is an Oppenheimer fellow at the Los Alamos National Laboratory, and is supported in part by a DOE OJI grant. C.C. and J.T. are supported by the U.S. Department of Energy under contract W-7405-ENG-36. N.K. is supported in part by an NSF grant PHY-9870115.