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# Electrostatic force spectroscopy of a single InAs quantum dot

## I introduction

Self assembled InAs quantum dots (QDs) grown on a GaAs substrate have attracted much attention recently due to their high crystal quality and numerous potential applications. Optical and electrical spectroscopy techniques to measure the discrete energy levels of InAs QDs have been developed. Optical spectroscopy allows high energy resolution, and individual QDs can be studied by spatially isolating them. This technique probes only the allowed transition of electron-hole pair. Capacitance spectroscopy, on the other hand, can probe electron and hole resonant energies seperately, but has so far been performed only on structures containing large numbers of quantum dots, due to the lack of spatial resolution and sensitivity. Recently, scanning capacitance microscopy in contact mode has been applied to capacitance imaging of QDs without evidence for single charge effects .

Application of atomic force microscopy (AFM) to measurement of electrostatic force gradients due to few electronic charges trapped below the surface has been demonstrated . In these experiments, only indirect estimations of the electron energy levels were given based on tunneling rate from the localized states into the substrate. Measurement of frequency shift of a self-oscillating cantilever as a function of bias voltage has also been used to look at sub-surface charge densities without indication of single charge effects .

In this letter, we report, a new measurement technique to detect trapped charge in individual InAs QDs. A non-contact measurement scheme is employed, where a conductive AFM tip is positioned above a QD to probe the gradient of the electrostatic force between the tip and charges trapped in the QD as a function of tip-sample potential difference.

## II Experiment

The sample used in the experiment was grown on an n-type GaAs (100) substrate by MBE. A 0.5 $`\mu \mathrm{m}`$ thick GaAs buffer layer with $`10^{18}`$ $`\mathrm{cm}^3`$ Si doping was first grown, followed by the growth of a semi-insulating GaAs tunnel barrier of 15 nm thickness. After growth of a monolayer InAs wetting layer, InAs QDs with average base diameter of 20 nm were grown on top of the tunnel barrier. The density of the QDs was observed to be about $`10^{10}`$ $`\mathrm{cm}^2`$ at the center of the wafer and decreasing towards the edges. The homemade AFM used in this experiment used a fiber-interferometric deflection sensor for cantilever readout, with a wavelength of 1310 nm and an incident light power of about 5 $`\mu `$W.

The Pt/Ir coated AFM cantilever had a spring constant of 2.5 N/m and a fundamental resonance frequency of 68.8 KHz. The Q factor of the cantilever was about 28,000 at 77K and increased to 59,000 at 4.2 K. Contact mode images of QDs were obtained prior to electrostatic force spectroscopy (EFS) on individual dots. Imaging and EFS were done at a temperature of 4.2 K. Since there was no capping layer on the QDs, base diameters and heights can be accurately determined from the contact mode images (Fig. 1a).

After contact mode imaging, the tip was lifted 10 to 30 nm above the surface. Self oscillation of the cantilever was sustained through an analog tracking oscillator circuit . The circuit is a phase-locked loop (PLL) system that drives the cantilever at its resonant frequency with a fixed drive amplitude. Tracking of the frequency is accomplished by locking the local oscillator phase to the AFM cantilever oscillation phase by a proportional-integral feedback controller. The block diagram of the EFS setup is shown in Fig. 1b. During the EFS measurements, the oscillation amplitude was fixed to be about 1.5 nm, to provide adequate signal-to-noise ratio while maintaining a small ratio between the oscillation amplitude and the tip-sample seperation. In this regime, the linear approximation used in the theoretical calculation of the frequency shifts is justified. The minimum detectable frequency shift is fundamentally limited by the thermomechanical fluctuation of the cantilever and is given by

$`\delta \mathrm{f}_{\mathrm{min}}=\sqrt{{\displaystyle \frac{\mathrm{f}_0\mathrm{k}_\mathrm{B}\mathrm{TB}}{2\pi \mathrm{QkA}_{\mathrm{osc}}^2}}}`$ (1)
where $`\mathrm{f}_0`$ is the cantilever resonance frequency, $`\mathrm{k}_\mathrm{B}\mathrm{T}`$ is the thermal energy, Q is the mechanical quality factor, k is the spring constant, $`\mathrm{A}_{\mathrm{osc}}`$ is the amplitude of cantilever oscillation and B is the measurement bandwidth. The detectable frequency shift was also limited by the noise sources in the secondary detectors such as optical interferometer and electronic amplifier noise, and the overall sensitivity of our system was about 0.5 Hz/$`\sqrt{\mathrm{Hz}}`$.

Since the tip radius is about 20 nm and the EFS is performed at a tip sample separation of about 15 nm on average, a parallel plate capacitor model can be used to analyze the experimental data. The force between the tip and sample in the presence of a trapped charge Q in the QD is given by (Refs. ):

$`\mathrm{F}_\mathrm{e}(\mathrm{z})={\displaystyle \frac{1}{(\mathrm{z}+(\mathrm{d}_1+\mathrm{d}_2)/ϵ_\mathrm{r})^2}}`$ (2)
$`\times \left({\displaystyle \frac{d_{1}^{}{}_{}{}^{2}Q^2}{ϵ_r^2ϵ_0A}}+{\displaystyle \frac{2d_1QV_{\mathrm{ts}}}{ϵ_r}}+{\displaystyle \frac{ϵ_0AV_{ts}^{}{}_{}{}^{2}}{2}}\right).`$ (3)
Here, A is the effective tip area, $`\mathrm{d}_1`$ is the tunnel barrier thickness, $`\mathrm{d}_2`$ is the optional capping layer thickness, $`\mathrm{V}_{\mathrm{ts}}`$ is the tip-sample bias voltage, $`ϵ_\mathrm{r}`$ is the relative dielectric constant of a GaAs tunnel barrier, and z is the tip to sample-surface separation. A WKB calculation based on a bulk and QD band diagram suggests that the tunneling rate into the QD is fast enough that the QD is charged and discharged at a time scale much faster than other time scales involved in the experiment. Therefore, we assume that as the tip-sample voltage is swept, the dot and the n-type reservoir are in equilibrium with each other.

Inspecting individual terms of the electrostatic force, Eq. (3), it is seen that only the first and second terms of the sum contains information about the localized state and the third term merely provides a background electrostatic force from the substrate. For experimental conditions of interest, it is also seen that the second term of the sum is two orders of magnitude larger than the first term, therefore the first term can be neglected. Including only the dominant term, we can approximate Eq. (3) for a number of trap states that are at distances $`\mathrm{h}_\text{i}`$ above the substrate with individual charges $`\mathrm{q}_\text{i}`$ as

$`\mathrm{F}_\mathrm{e}(\mathrm{z})={\displaystyle \frac{1}{(\mathrm{z}+\mathrm{d}/ϵ_\mathrm{r})^2}}{\displaystyle \underset{\text{i}}{}}{\displaystyle \frac{2\mathrm{h}_\text{i}\mathrm{q}_\text{i}\mathrm{V}_{\mathrm{ts}}}{ϵ_\mathrm{r}}}`$ (4)
where d is the overall dielectric thickness covering the $`\mathrm{n}^+`$ substrate. To calculate the trapped charge $`\mathrm{q}_\text{i}`$ for a given state i as a function of tip-sample bias voltage, it is assumed that the quantum dot is in equilibrium with the substrate electron distribution. For state i, the charge in the state can be calculated by the Fermi-Dirac distribution

$`\mathrm{q}_\text{i}=\mathrm{e}[1+\mathrm{exp}({\displaystyle \frac{\mathrm{E}_\text{i}\mathrm{E}_\mathrm{f}}{\mathrm{k}_\mathrm{B}\mathrm{T}}})]^1`$ (5)
In the parallel plate approximation, ignoring band bending effects at the interfaces, energy level $`\mathrm{E}_\text{i}`$ can be expressed with reference to the bulk fermi level as the sum of a bias induced energy shift and an inherent energy $`\mathrm{E}_{\text{i},0}`$. Assuming the bulk fermi level $`\mathrm{E}_\mathrm{f}`$ to be the conduction band energy $`\mathrm{E}_{\mathrm{CB}}`$ for the $`\mathrm{n}^+`$ substrate, this bias dependent energy for state i is given by

$`\mathrm{E}_\text{i}(\mathrm{V}_{\mathrm{ts}})=\mathrm{E}_{\text{i},0}+\mathrm{V}_{\mathrm{ts}}{\displaystyle \frac{\mathrm{eh}_\text{i}}{ϵ_\mathrm{r}\mathrm{z}+\mathrm{d}}}+\mathrm{E}_{\mathrm{CB}}.`$ (6)
As can be seen in Eq. (6), $`\mathrm{E}_{\text{i},0}`$ is the energy of state i with respect to the bulk conduction band $`\mathrm{E}_{\mathrm{CB}}`$ under the zero bias condition. The voltage dividing ratio which multiplies $`\mathrm{V}_{\mathrm{ts}}`$ in Eq. (6) can be deduced from the thicknesses of the barrier layers and tip-sample separation. In our experiments this ratio was typically 0.03 to 0.1.

During the course of EFS, the resonance frequency of the cantilever is shifted in the presence of the external electrostatic force gradient. This shift $`\delta \mathrm{f}`$ can be calculated in the limit of small oscillation amplitude as

$`\delta \mathrm{f}(\mathrm{z})={\displaystyle \frac{\mathrm{f}_0}{\mathrm{k}_0\mathrm{A}_{\mathrm{osc}}}}{\displaystyle \underset{0}{\overset{\mathrm{\hspace{0.17em}\hspace{0.17em}\hspace{0.17em}\hspace{0.17em}\hspace{0.17em}\hspace{0.17em}\hspace{0.17em}2}\pi }{}}}{\displaystyle \frac{\mathrm{d}\varphi }{2\pi }}\mathrm{F}(\mathrm{z}+\mathrm{A}_{\mathrm{osc}}\mathrm{cos}\varphi )\mathrm{cos}\varphi .`$ (7)
One can approximate this frequency shift $`\delta \mathrm{f}`$ as

$`\delta \mathrm{f}={\displaystyle \frac{\mathrm{f}_0}{2\mathrm{k}_0}}{\displaystyle \frac{\mathrm{dF}_\mathrm{e}(\mathrm{z})}{\mathrm{dz}}}|_{\mathrm{A}_{\mathrm{osc}}}`$ (8)
where the bracket denotes the average of the electrostatic force gradient over the oscillation amplitude of the cantilever.

In order to isolate the discrete charging signature, we look at the derivative of the frequency shift with respect to the tip sample voltage

$`{\displaystyle \frac{}{\mathrm{V}_{\mathrm{ts}}}}\delta \mathrm{f}={\displaystyle \frac{\mathrm{f}_0}{2\mathrm{k}_0\mathrm{A}_{\mathrm{osc}}}}`$ (9)
$`\times {\displaystyle \frac{}{V_{ts}}}[F_e(z+A_{osc}/2)F_e(zA_{osc}/2)]`$ (10)
To calculate the contribution of electron state i to the derivative in Eq. (10), inserting $`\mathrm{F}_{\mathrm{e},\text{i}}(\mathrm{z})`$ from Eq. (4) and neglecting small terms, we get

$`{\displaystyle \frac{}{\mathrm{V}_{\mathrm{ts}}}}\delta \mathrm{f}_\text{i}{\displaystyle \frac{\mathrm{h}_\text{i}\mathrm{f}_0\mathrm{V}_{\mathrm{ts}}}{\mathrm{A}_{\mathrm{osc}}\mathrm{k}_0ϵ_\mathrm{r}(\mathrm{z}+\mathrm{d}/ϵ_\mathrm{r})^2}}`$ (11)
$`\times {\displaystyle \frac{}{V_{ts}}}[q_\text{i}(z+A_{osc}/2)q_\text{i}(zA_{osc}/2)]`$ (12)
In the zero temperature limit, Fermi-Dirac distribution which determines the charging of the electron states approaches a step function. Therefore, in this limit, Eq. (12) predicts two delta functions for each state i below the tip, appearing at tip-sample voltages that depend on tip-sample separation, overall semi-insulating layer thickness, the oscillation amplitude of the cantilever as well as the spatial location of the state and its energy with respect to the bulk fermi level of the $`\mathrm{n}^+`$ GaAs region. The peaks in $`(\delta \mathrm{f})/\mathrm{V}_{\mathrm{ts}}`$ occur when the condition

$`\mathrm{E}_{\text{i},0}={\displaystyle \frac{\mathrm{eV}_{\mathrm{ts}}\mathrm{h}_\text{i}}{ϵ_\mathrm{r}(\mathrm{z}\pm \mathrm{A}_{\mathrm{osc}}/2)+\mathrm{d}}}`$ (13)
is satisfied.

In the finite temperature limit, further information can be obtained from Eq. (12) as it estimates two peaks of opposite sign with magnitudes and widths determined by the height $`\mathrm{h}_\text{i}`$ of level i above the $`\mathrm{n}^+`$ substrate. The derivative $`\mathrm{q}_\text{i}(\mathrm{z},\mathrm{V}_{\mathrm{ts}})/\mathrm{V}_{\mathrm{ts}}`$ is

$`{\displaystyle \frac{}{\mathrm{V}_{\mathrm{ts}}}}\mathrm{q}_\text{i}(\mathrm{z},\mathrm{V}_{\mathrm{ts}})={\displaystyle \frac{\mathrm{e}^2\mathrm{h}_\text{i}}{\mathrm{kT}(ϵ_\mathrm{r}\mathrm{z}+\mathrm{d})}}`$ (14)
$`\times {\displaystyle \frac{\mathrm{exp}[(E_\text{i}(V_{ts})E_f)/kT]}{\{1+\mathrm{exp}[(E_\text{i}(V_{ts})E_f)/kT]\}^2}}`$ (15)
The width of the individual peaks can be approximated by

$`\mathrm{\Delta }\mathrm{V}_{\mathrm{ts}}={\displaystyle \frac{2\mathrm{k}\mathrm{T}(ϵ_\mathrm{r}\mathrm{z}+\mathrm{d})}{\mathrm{eh}_\text{i}}}`$ (16)
By analyzing EFS data for different tip-sample surface separations and cantilever oscillation amplitudes in a parameter range where the parallel plate approximation is valid, using Eq. (13) and Eq. (16) one can solve for $`\mathrm{h}_\text{i}`$ and $`\mathrm{E}_\text{i}`$ and extract information on the location and the energy of states. Repeating the procedure at multiple locations on the sample, a 3D mapping of the localized density of states can be obtained.

The contact mode image shown in Fig. 1a shows two locations where the EFS was performed at a tip-sample surface separation of 13 nm. The obtained frequency shift data are plotted in Fig. 2. Calibration of the tilt of the sample prior to EFS measurements ensured that the tip-sample separation were identical for these two points. The drift of the scanner was also measured to be insignificant during the data acquisition period. Discrete jumps in the cantilever frequency were observed on top of a QD having a 40 nm base diameter and a height of 17 nm. These jumps disappeared as the tip moved away from the QD in the plane of the surface, while the height was kept constant.

Based on the calculations of QD electron energy levels, we expect to see two s-like states whose energy degeneracy is lifted by an on-site Coulomb charging energy. In addition, four p-like states whose energy degeneracies are lifted both by on-site Coulomb charging effect and strain-induced anisotropy are expected. According to calculations done for various sized QDs  , the on-site Coulomb charging energies for s-like and p-like states differ and are estimated to be about 18 meV and 10 meV respectively, for 20 nm base diameter QDs in a semi-insulating GaAs matrix.

The charging energies decrease to 11 meV and 5 meV for the s-like and p-like states in 40 nm base diameter QDs. A first-principles calculation  that takes into account the strain anisotropy in the QDs predicts the four p-like states to form two pairs of states that are separated by about 25 meV.

Applying the above mentioned model to the experimental data shown in Fig. 2, allows estimation of electron energy levels for the first two states (s-like states) of 148 and 157 meV with respect to the InAs conduction band minimum. The four p-like states are also identified, and calculated to be 188, 194 , 216, and 222 meV above the InAs conduction band minimum. Since band bending effects have not been considered in the calculation, and the work function difference of the tip and sample is known only approximately, these energies are correct only to within an overall offset. Using these QD energies in the electrostatic model described above, a theoretical calculation of the expected frequency shift versus bias voltage is plotted in Fig. 3. The data in Fig. 2a were measured on top of a QD having a 40 nm base diameter. The observed charging energies of 9 meV for the s-like states and 6 mev for the p-like states in EFS data agrees well with theory in Ref. 10. A comparison of electron energy levels for 20 nm base diameter InAs QDs measured through conventional capacitance spectroscopy on ensembles of QDs (Ref. 4) with results of EFS measurement on a single 40 nm base QD is given in Table I.

## III Conclusion

In conclusion, we have demonstrated an electrostatic force microscopy technique for identifying the charge state of a single QD. Our results on uncapped dots of 40 nm base diameter agree well with the theoretical prediction for the charging energies for the s-like and p-like states and and agree qualitatively with theoretical estimates of quantized energy levels for this size QDs. The EFS method presented has the advantage that it can be applied without ultra-high vacuum (UHV) conditions since the states probed can be below a capping layer. It can also be extended to the study of states at interfaces of properly designed MBE structures and of surfaces with adsorbates.

## IV Acknowledgments

The authors would like to thank Glenn Solomon for valuable discussions on InAs QDs.


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# Metal–Boron Nanotubes

## I Introduction

Soon after the discovery of carbon nanotubes,ijima91  it was recognized that these compounds can have electronic properties ranging from semiconducting to metallic, depending on the details of their atomic structure (see chapter 19 in Ref. dresselhaus96, ). This has led to much speculation about nanotubular systems becoming the materials of choice for future miniaturizations of electronic devices towards the nanodomain.collins00  Some major challenges are the control of the growth mechanism in order to obtain carbon nanotubes with specific electronic properties, and the development of techniques to wire together semiconducting and metallic nanotubes in a controlled manner. One approach for connecting carbon nanotube devices could be the use of other metallic nanotubes that function as wires on the same length scale.

In an earlier publication,boustani99  we discussed the possible existence of metallic boron nanotubes that could serve such a purpose. Boron nanotubes can be constructed from the so-called Aufbau principle for the formation of stable boron compounds formulated in Ref. boustani97b, . This Aufbau principle identifies a small set of simple structural features characteristic of the most stable isomers of pure boron clusters and proposes that highly stable boron clusters, surfaces, and networks can be constructed using only these structural elements. Crystalline $`\alpha `$-boron has long been the paradigm for boron bonding. It is comprised of B12 icosahedra with six-fold inverse-umbrella coordination,muetterties67  a configuration that obeys the Aufbau principle. The coordination in the proposed boron nanotubes is very different – hexagonal pyramidal – but also follows the Aufbau principle. In a recent study of clusters of 96 boron atoms,boustani00  we showed that the formation of large quasi–planar and tubular systems with six-fold pyramidal bonding is favored over the formation of cluster aggregates typical for crystalline $`\alpha `$–boron. We also found that the strain energy of boron nanotubes relative to the corresponding sheets is intermediate between those of the carbon and boron–nitride systems,boustani99  another favorable condition for the formation of boron nanotubes.

In this paper, the large family of layered metal diborides is used as a starting point for investigating metal-boron nanotubes. Diborides of the AlB2 lattice type have graphene-like layers of boron atoms, with metal atoms located halfway between the boron layers. These structures are similar to the pure boron surfaces discussed in Ref. boustani97a, . In fact, in Ref. boustani99, , the AlB2 system was used to help elucidate the quasi-planar configurations found for pure boron. Here we extend the analogy to the tubular systems. Density functional calculations are used to explore the geometry, stability, and electronic structure of some prototype Al-B nanotube materials. The prototype nanotubular systems presented here are found to be energetically competitive with the corresponding bulk counterparts, suggesting that synthesis of such nanotubes might be possible.

The remainder of this paper is organized as follows. Sec. II is devoted to the structural properties of the diboride systems. We analyze the AlB2 lattice type, describe some of the basic physical properties of diborides, and illustrate the geometric construction of metal–boron nanotubes starting from metal–diboride systems. In Sec. III, the technical details of the ab initio calculations are given. In Sec. IV, we present some prototypical Al-B nanotubular structures that are calculated to be energetically favorable, and we discuss the bonding and electronic structure of these systems. Conclusions and remarks about future work are given in Sec. V. The present study proposes a new class of nanotubular materials and opens the door to a range of interesting problems for future studies.

## II Construction of nanotubes from crystalline AlB2

The typical diboride structure is the AlB2 lattice, which is composed of two parallel systems of flat layers.muetterties67  One layer contains boron atoms arranged in a honeycomb lattice like a graphene sheet (see Fig.1(a)). The Al atoms form a triangular lattice that is located halfway between the graphene-like sheets, positioned so that the Al atoms project down onto the centers of the boron hexagons (see Fig.1(b)). The space group is $`P6/mmm`$, and the primitive cell is hexagonal with one formula unit per cell. Typically, the in-plane lattice constant is around $`a=3.1`$ Å.muetterties67  This corresponds to an in-plane B-B distance of about 1.8 Å, which is similar to the B-B bondlength in $`\alpha `$-boron. The interplanar B-B distance is significantly larger, with typical $`c/a`$ ratios of about 1.1.muetterties67

The family of diborides of the AlB2 type comprises materials with a wide variety of metal atoms substituting for the Al position. There are at least 22 members of the family,muetterties67  ranging from MnB2 with an effective metallic radius of 1.29 Å to GdB2 with an effective metallic radius of 1.81 Å. Simple $`sp`$ elements, as well as $`d`$\- and $`f`$-electron atoms can be accommodated. The ability of the AlB2 lattice to incorporate metals that differ so much in size and electronic structure is remarkable, and it raises the possibility of forming alloys between members of this family.

The construction of nanotubular structures from the AlB2 lattice type is shown in Fig. 1. Ignoring the amplitudes of the Al atoms for the moment (Fig.1(b)), we see that AlB2 nanotubes can be generated by the same cut-and-paste procedure used to generate carbon nanotubes from graphene sheets.dresselhaus96  Nanotubes may be classified by a pair of integers $`(N,M)`$, that specify a cut along a vector $`N𝐛_1+M𝐛_2`$, where $`𝐛_1`$ and $`𝐛_2`$ are primitive lattice vectors for the honeycomb lattice. This first cut is followed by a second cut perpendicular to this direction that continues until another atom of the honeycomb lattice is hit. Figure 1 shows the resulting sheet for a (6,6) type of nanotube in both systems. Rolling up a general sheet and pasting it along the perpendicular direction from both ends of the $`(N,M)`$ cut vector generates the basic unit cell of an $`(N,M)`$ nanotube. For the purpose of ab initio simulations, it is common practice to place these tubes side by side on a hexagonal superlattice,dresselhaus96 ; boustani99  thereby approximating the bundles in which these compounds form in Nature.

It is interesting to note that if B is substituted for Al in Fig. 1(b), the structure becomes a puckered layer of six-fold coordinated boron. If the construction described above is applied, we obtain the pure boron nanotubes described in Ref. boustani99, , where we also introduced a different but equivalent construction procedure labelled by a pair of integers that describes cuts along the unit vectors of a triangular lattice. We conjectured that the best way to put boron nanotubes on a hexagonal superlattice would be to arrange them such that pairs of boron atoms meet along the directions of the underlying hexagonal lattice.boustani99  Such an arrangement leads to a type of chemical bonding between the tubes that is analogous to what is found for planar forms of pure boron. In the planar systems, pairwise bonds between 7-fold coordinated boron sticking out of puckered 6-fold coordinated layers of boron were found to be the most favorable arrangement for binding single sheets together to form layered systems.boustani97a

In earlier studies,boustani00  we found that tubular boron systems could stand alone, i.e., like carbon nanotubes, they like to bundle in the form of a hexagonal superlattice, but they do not have to. For the diboride system, the situation may be different. Studies of small boron clusters indicate that neither the honeycomb lattice nor the related carbon–type nanotube structure is stable for boron.boustani97b  In fact, the local atomic structure of the diboride systems suggests that metal atoms are necessary to stabilize honeycomb boron layers or the tubes derived from such layers. The metal atoms themselves have to bind to a sufficient number of boron atoms (12 in the case of the AlB2 lattice). It is not clear a priori whether one could simply bind metal atoms inside or outside of a carbon–type boron tube to stabilize a single tube, or whether those tubes are more likely to come in larger bundles of carbon–type boron nanotubes with metal atoms both inside and between the tubes, serving in part to bind the tubes together. For Al-B tubes, our ab initio calculations show that the latter arrangement is preferred, as discussed in Sec.IV.

## III Technical Details

Calculations were carried out using the VASP package,kresse96a ; kresse96b  a density functionalkohn64 ; kohn65  based ab initio total-energy code using plane-wave basis sets and ultrasoft pseudopotentials.vanderbilt90 ; kresse94  When performing structural optimizations, we let all degrees of freedom relax, i.e., the complete set of atomic positions as well as the parameters of the unit cell. The optimal configurations as well as the electronic structure for each relaxation step were determined using preconditioned conjugate gradient procedures.payne92 ; teter89

The kinetic-energy cutoffs used for the plane-wave expansion of electronic wavefunctions were 358.2 eV for C (which we use as a reference system), 161.5 eV for Al, and 321.4 eV for B and all of the Al-B systems. The Brillouin zone was sampled on grids of (13x13x13) k-points in the cases of crystalline AlB2 and fcc Al, (8x8x8) k-points in the case of graphite, and (5x5x5) k-points in the case of all tubular systems with the exception of the (6,6) carbon nanotube for which (4x4x4) k-points were used. These meshes yield meV accuracy in the binding energies, and their differing sizes reflect differences in unit-cell sizes. Care was taken to include a sufficient number of bands above the Fermi level to avoid numerical problems in the iterative diagonalization scheme.

Although the calculations were well converged with respect to the number of plane waves and k-points, the results presented in Sec. IV have to be interpreted with care. In particular, the ultrasoft pseudopotential for boron seems to overbind $`\alpha `$-boron by about 0.7 eV/atom as compared to results for the same system obtained with harder norm-conserving pseudopotentials.emin91 ; lee90  On the other hand, the cohesive energy we calculate for the diboride AlB2 is in excellent agreement with recent all–electron LDA calculations on diboride systems.ivanovskii00  This suggests that the ultrasoft pseudopotential for boron has difficulty describing the inverse-umbrella bonding in $`\alpha `$-boron, but it nevertheless gives an accurate description for nearly planar configurations of boron like the ones found in the diborides, quasi-planar boron sheets, and their related nanotubes.

Another potential problem is the fact that the conjugate gradient optimization does not guarantee the detection of a global minimum. Given the reported pathology of the energy hypersurfaces of boron clusters,boustani97b  it is likely that for the large systems discussed below, we relax into local minima rather than global minima. However, as discussed in Ref. boustani97b, , it is also likely that the relaxed structures capture the right chemistry, and all we have to worry about is the fact that the cohesive energies corresponding to these local minima will be slightly higher than those of the global minimum.

## IV Results and discussion

Unlike pure boron and pure carbon nanotubes, the Al-B nanotubes we investigated do not appear to be stable as stand-alone tubes. We were unable to converge structural optimizations of isolated tubes constructed by rolling up puckered sheets of AlB2. Furthermore, in structural optimizations of Al-B nanotubes on periodic superlattices, the tubes always ended up packed closely together, even if they started out well separated. Hence, for the remainder of this paper, we focus on results for Al-B tubes arranged on a hexagonal superlattice. For comparison, parallel calculations were performed for pure boron and pure carbon nanotubes. In each case, the (6,6) nanotube was used as a prototype.

The first step was to generate reference data for atomic structure and cohesive energies. This data is listed in the lower part of Table 1. Fcc Al and $`\alpha `$-boron serve as basic reference structures for the Al-B systems. Phase-separated AlB2 (into fcc Al and $`\alpha `$-boron) is calculated to have a cohesive energy of 6.38 eV/atom. As can be seen in Table 1, crystalline AlB2 is calculated to be only slightly stable against phase separation. However, the validity of this result is questionable in light of the known stability of crystalline AlB2.muetterties67  As we did a full relaxation on all systems, with high plane-wave cutoffs and many k-points, we attribute the problem to the overbinding of $`\alpha `$-boron discussed in Sec. III. As already mentioned, the cohesive energy of AlB2 obtained in a recent all-electron calculationivanovskii00  is in excellent agreement with our value listed in Table 1.

The same considerations apply when we examine the stability of the (6,6) boron nanotube. The results in Table 1 indicate that the (6,6) boron nanotube is unstable by 0.5 eV/atom compared to crystalline $`\alpha `$-boron. This is in contrast to our recent all–electron ab initio calculations, which found that for B96 clusters, the nanotubular isomers challenge or exceed the stability of cluster aggregates found in $`\alpha `$-boron.boustani00  Again, we attribute this discrepancy to the overbinding of $`\alpha `$-boron by the ultrasoft pseudopotential used.

The situation looks more promising when we analyze the chemistry of the boron nanotubes. The relaxed structure for the (6,6) boron nanotube is shown in Fig. 2(b). Note that the representation of the tubes in Fig. 2 is perhaps unusual in that no tube is shown in its entirety. Instead, this representation is used to emphasize the chemical bonding between nanotubes sitting on the hexagonal superlattice. Prominent boron to boron bonding along the direction of the lattice is evident in Fig. 2(b). Further, there is a slight faceting due to undulations from the basic hexagonal lattice of the quasiplanar reference structure. Both of these features are in perfect agreement with the structure and the chemical bonding found in boron sheets.boustani97a  Therefore, it is reasonable to take the relaxed (6,6) boron nanotube as a good starting structure when looking for nanotubes of the Al-B type.

Table 1 includes an additional set of benchmarks. By comparing graphite and the (6,6) carbon nanotube (Fig. 2(a)), we get a realistic measure for the energetic difference between comparable carbon nanotubes and their layered reference structure. We calculate the (6,6) carbon nanotube to be about 0.14 eV/atom higher in energy than graphite. Tubes with larger radii would have even smaller instabilities.dresselhaus96

Among the many variants of Al-B nanotubes that we explored, we focus on the two shown in Figs. 2(c) and (d). Our approach was to start with the relaxed B nanotube and substitute Al for B. The structure shown in Fig. 2(c) has composition Al3B30 and was generated from the (6,6) nanotube by removing pairs of boron atoms located along the directions of the hexagonal lattice, and substituting them by single Al atoms. This can happen at three different places within the unit cell, and the Al atom then sees a local atomic environment similar to AlB2. Indeed, after full relaxation, the system tends to recreate these local environments, and the tube as a whole becomes less puckered (compare Fig. 2(c) to the puckered B tube in Fig. 2(b) and the unpuckered C tube in Fig. 2(a)). However, the energetic gain is not substantial: the cohesive energy of phase-separated Al3B30 is about 7.2 eV/atom, so there is only a small improvement in stability as compared to the (6,6) boron tube.

Figure 2(d) shows an Al-B nanotube system with stoichiometry AlB2. This configuration is calculated to be unstable by only 0.23 eV/atom compared to crystalline AlB2. While this energy difference is not quite as small as that between the (6,6) carbon tube and graphite, it is close. The structure was generated from the (6,6) boron nanotube by substituting Al for boron at the six positions located along the directions of the hexagonal superlattice, which are on the outside layer of the puckered tube, and at six positions on the inside layer of the tube. In the optimized structure, the tubes are rotated from the orientations they adopt in the superlattice of pure boron nanotubes in such a way that Al atoms sticking out from adjacent tubes do not face each other, but rather sit between boron layers. Such an arrangement locks the tubes together in a gear-like fashion, and creates a local environment similar to that in crystalline AlB2. The inclusion of Al atoms inside the tube is found to be important for stabilizing this structure.

The electronic densities of states (DOS) calculated for crystalline AlB2 as well as the (6,6) B, Al3B30, and AlB2 tubes are plotted in Fig. 3. All of the tubes are metallic. This result was predicted in Ref. boustani99,  based on qualitative arguments related to hexagonal tight-binding models,pettifor95  as well as on static ab initio calculations. The present results show that these predictions even hold after a complete structural relaxation. The overall shape of the DOS for crystalline and tubular AlB2 are similar due to similarities in local atomic environments. The DOS of the AlB2 nanotube, however, has much more fine structure, which can be understood in terms of a backfolding of the bands of crystalline AlB2 into the reduced Brillouin zone of the tubular lattice. The DOS of Al3B30 plotted in Fig. 3(c) on the other hand shows some similarity to the DOS of the (6,6) boron nanotube depicted in Fig. 3(b), with some distortion due to the modest content of Al atoms.

## V Conclusions

We have explored the plausibility of metal-boron nanotubular systems derived from diboride materials. Our data suggests that it may be possible to synthesize such systems. We predict that metal–boron nanotubular materials will likely form in bundles built from rolled up graphene-like sheets of boron, with metal atoms sitting inside and outside the tubes, preserving as much as possible the local atomic environments found in the AlB2 lattice. Ab initio calculations of their basic electronic properties show that such tubular metal-boron systems are metallic.

There are numerous issues of interest for future studies. First, a comparison of the properties expected for nanotubes derived from different diboride compounds – including an assessment of which, if any, form stand-alone tubes – would be of interest. Continuing along those lines, it may be possible to tune some of the properties of the metal-boron tubes by forming alloys. Alternatively, substitution of boron atoms by carbon is likely to have a serious impact on the electronic structure of the resulting tubular materials, bringing them closer to BN materials.muetterties67  Also, the recent discovery of superconductivity in MgB2 raises the question of whether some of the diboride-derived tubular materials might superconduct.akimitsu01  Finally, and most importantly, we look forward to cooperating with experimental groups that may be able to synthesize tubular metal-boron materials.

###### Acknowledgements.

We thank Rodney Ruoff for valuable discussions and for his encouragement to follow up on our study of the diboride systems. This work was supported by the National Science Foundation under Grant DMR-9973225. AYL acknowledges support from the U.S. Navy – ASEE Faculty Sabbatical Leave Program.


text:
# Pulling strings at finite temperature: Another force-extension formula for the Worm-Like Chain Model

## Introduction.

The worm-like chain (WLC) model  is the quintessential model of entropic elasticity from a flexible, but unstretchable fiber, string, or thread. The model is conceptually simple, mathematically minimalist, and widely used to interpret experiments that involve pulling at strings at finite temperature. Thus recent single-molecule experiments in biological physics cause new interest in this old model from polymer physics. It was successfully employed to model the experimental force-extension relationship of double-stranded DNA  some years ago. Also, the force-extension relations for the giant muscle protein titin , the polysaccharide dextran , and single molecules of xanthan  were explained with the WLC model. A refined analysis of DNA’s force-extension relationship in terms of the WLC model was recently presented in . The relaxation dynamics of extended DNA molecules, measured with millisecond resolution and femtonewton force spectroscopy, was interpreted using the WLC model in . In , the WLC model was used to interpret stretching of single collapsed DNA molecules. Furthermore, the WLC model was extended with stretch  and twist \[16, 17, 18, 19, and references therein\] to model also these property of double stranded DNA.

## The WLC model.

The WLC-models describes a string of vanishing cross section, unstretchable, but flexible. As it cannot stretch, the string can only bend, and it resists even that with a force (per unit length) proportional to its curvature. The constant of proportionality, $`A`$, is called the bending modules, and has dimension energy per unit length of string, per unit curvature squared. Thus the bending energy of the string is

$$E[\stackrel{}{t}]=\frac{A}{2}_0^{L_0}𝑑s\left(\frac{d\stackrel{}{t}}{ds}(s)\right)^2,$$
(1)
where $`L_0`$ is the length of the string; $`s`$ parametrizes points on the string by their distance from one end, as measured along the string, $`s[0,L_0]`$; $`\stackrel{}{t}(s)`$ is the tangent vector to the string at its point at $`s`$. This energy is evidently minimal for a straight string, since a straight string has constant tangent vector.

When the string is submerged in a heat bath, a bending energy of order $`k_\mathrm{B}T`$ is available to each of its degrees of freedom. The string consequently bends in a random manner obeying Boltzmann statistics, and an attempt to pull apart its ends is resisted with a force $`\stackrel{}{F}`$ which depends on the string’s end-to-end separation $`\stackrel{}{R}`$, $`\stackrel{}{F}=\stackrel{}{F}(\stackrel{}{R})`$. Because of the isotropy of space and the rotational invariance of the bending energy in Eq. (1), $`\stackrel{}{F}(\stackrel{}{R})`$ is anti-parallel to $`\stackrel{}{R}`$, and $`|\stackrel{}{F}|`$ depends only on $`R|\stackrel{}{R}|`$. Because the string is unstretchable, the largest possible end-to-end separation is $`R=L_0`$. So a natural dimensionless measure of the end-to-end separation is $`rR/L_0[0,1]`$.

Despite its simplicity, the WLC model cannot be solved analytically in general. When its ends are left free, a small calculation based on the Boltzmann weight factor $`\mathrm{exp}(E[\stackrel{}{t}]/k_\mathrm{B}T)`$, results in the correlation function $`\stackrel{}{t}(s_1)\stackrel{}{t}(s_2)=\mathrm{exp}(|s_1s_2|/L_\mathrm{p})`$, where the persistence length $`L_\mathrm{p}`$ is inversely proportional to the temperature: $`L_\mathrm{p}=A/k_\mathrm{B}T`$ . In the limit $`L_\mathrm{p}/L_0\mathrm{}`$ where the string is much longer than its persistence length, $`L_\mathrm{p}F(r)/k_\mathrm{B}T`$ is a dimensionless function of the dimensionless variable $`r`$, only. But not even in this convenient limit is an exact analytical solution possible. A numerical solution for the force-extension relationship is not difficult to obtain , and is given in a useful form in .

## The Marko-Siggia interpolation formula.

It is sometimes convenient, however, to have a simple analytical expression for the force-extension relationship, even if only an approximate one. Marko and Siggia presented such a relationship in :

$$\frac{L_\mathrm{p}F_{\mathrm{MS}}(r)}{k_\mathrm{B}T}=\frac{1}{4(1r)^2}\frac{1}{4}+r.$$
(2)
This formula was derived by calculating the force-extension relationship analytically to leading order in the limit of very large force, where the string is nearly fully stretched, $`r1`$ . That yielded

$$\frac{L_\mathrm{p}F_{\mathrm{exact}}(r)}{k_\mathrm{B}T}=\frac{1}{4(1r)^2}+\text{unknown subdominant terms.}$$
(3)
An attempt to use the known part of this result for all forces/all $`r[0,1]`$ fails at small forces/small $`r`$, where a calculation  shows that

$$\frac{L_\mathrm{p}F_{\mathrm{exact}}(r)}{k_\mathrm{B}T}\frac{3}{2}r\text{ for }r0.$$
(4)
The explicit term in Eq. (3) does not satisfy Eq. (4). The last two terms on the right-hand-side of Eq. (2) were added to ensure Eq. (4) is satisfied. We note that this procedure does not compromise the validity of the result, Eq. (2), at $`r1`$, because the two terms added remain finite in that limit. The result is accurate to 17% when at its worst—see Fig. 1—and is by construction asymptotically correct for $`r0`$ and for $`r1`$.

## Another interpolation formula.

Now consider the exact force-extension relationship. Suppose we could calculate the string’s free energy, $``$, analytically at given temperature and end-to-end separation $`\stackrel{}{R}`$. Then we could calculate its force-extension relationship as

$$\stackrel{}{F}(\stackrel{}{R})=\frac{}{\stackrel{}{R}}.$$
(5)
We cannot do this, but we know that the free energy is independent of the direction of $`\stackrel{}{R}`$. It depends only on $`R|\stackrel{}{R}|`$. Furthermore, we expect the free energy to be an analytical function of $`\stackrel{}{R}`$ for $`|\stackrel{}{R}|<L_0`$, hence analytical in $`\stackrel{}{R}=\stackrel{}{0}`$. Arguments for analyticity may be given , or one may regard analyticity as a conjecture or postulate. Or one may simply disregard the issue; the interpolation formulas given below have the precision demonstrated in Fig. 1 no matter how we arrive at the formulas. Faulty logic works fine here.

Analyticity of $`(\stackrel{}{R})`$ in $`\stackrel{}{R}=\stackrel{}{0}`$ implies that $`(\stackrel{}{R})`$ has a Taylor series expansion in powers of $`\stackrel{}{R}`$’s components. Rotational invariance consequently implies that $`\stackrel{}{R}`$’s components only occur in the combination $`\stackrel{}{R}^2`$ in this Taylor series. Consequently, $``$ is an analytical function of $`\stackrel{}{R}^2`$, $`=(\stackrel{}{R}^2)`$. Thus $``$ is an even analytical function of $`\stackrel{}{R}`$. From Eq. (5) then follows that $`\stackrel{}{F}(\stackrel{}{R})`$ must be an odd analytical function of $`\stackrel{}{R}`$.

Marko and Siggia’s interpolation formula, Eq. (2), is not an odd analytical function of $`r`$. But if we retrace its derivation from Eq. (3), we note that this expression already contains what it takes to mend it: we extrapolate Eq. (3) from the limit $`r1`$ to lower values of $`r`$ in an odd manner by realizing that the factor 1 in the numerator really is $`r`$, while the factor 4 in the denominator is $`(1+r)^2`$. Thus we arrive at a new analytical interpolation formula for the force-extension relationship of the WLC model:

$$\frac{L_\mathrm{p}F_{8\%}(r)}{k_\mathrm{B}T}=\frac{r}{(1r^2)^2}+\frac{1}{2}r.$$
(6)
The last term on the right-hand-side has been added to ensure that Eq. (4) is satisfied, entirely in the spirit of Marko and Siggia’s derivation of their formula.

$`F_{8\%}(r)`$ should be a better approximation than $`F_{\mathrm{MS}}(r)`$, because it respects rotational symmetry and correctly captures all odd terms in the Taylor series for the exact result. They vanish in the exact result, and they vanish in $`F_{8\%}(r)`$. Figure 1 illustrates this improvement: $`F_{8\%}(r)`$ is much closer to the exact result than $`F_{\mathrm{MS}}(r)`$ is. Its differs less than 8%, at most, while $`F_{\mathrm{MS}}(r)`$ differs up to 17%. At low values of $`r`$, $`F_{8\%}(r)`$ represents an improvement by much more than a factor two. For larger values of $`r`$, the improvement is approximately a factor two. Note that $`F_{8\%}`$ achieves this doubled precision with half as much “patching” at $`r0`$: only one correcting term was added.

## Yet another interpolation formula.

Moroz and Nelson have calculated the first correction term to Eq. (3) :

$$\frac{L_\mathrm{p}F_{\mathrm{MN}}(r)}{k_\mathrm{B}T}=\frac{1}{4(1r)^2}+\frac{1}{32}+𝒪\left(1r\right).$$
(7)
This result also is not an odd function of $`r`$. But again this is easily remedied. The first term on the right-hand-side was treated above, and the next two terms are treated similarly, yielding

$$\frac{L_\mathrm{p}F(r)}{k_\mathrm{B}T}=\frac{r}{(1r^2)^2}+\frac{r}{32}+𝒪\left(r(1r^2)\right).$$
(8)
This last expression is an odd analytical function of $`r`$, but it does not satisfy Eq. (4), and we cannot mend that simply by adding terms which remain finite for $`r=1`$, as Marko and Siggia did. But we can proceed entirely in their spirit, and add terms of same order as the neglected terms, in the present case $`𝒪\left(r(1r^2)\right)`$. Doing that, we arrive at

$$\frac{L_\mathrm{p}F_{1\%}(r)}{k_\mathrm{B}T}=\frac{r}{(1r^2)^2}+\frac{r}{32}+\frac{15}{32}r(1r^2).$$
(9)
Figure 1 shows that $`F_{1\%}(r)`$ reproduces $`F_{\mathrm{exact}}`$ to within 1.5%.

## Discussion.

It is clear from the procedure we have used that one may continue it systematically by calculating more terms in the two series for $`F_{\mathrm{exact}}(r)`$’s asymptotic behavior at $`r=0`$ and $`r=1`$, respectively. This exact asymptotic information can then be incorporated in an increasingly complex result, by including an increasing number of terms of the general form $`r^{2n+1}(1r^2)^m`$, with suitable coefficients and exponents $`n`$ and $`m`$. In view of the accuracy already achieved with Eq. (9), this is hardly worthwhile for most purposes.

For one purpose, however, it looks promising: as a way to present a high-precision analytical interpolation formula meant for numerical evaluation . At weak and strong force (small and large end-to-end separations) where numerical methods typically fail unless special care is taken, such a result is exact to a chosen order in perturbation theory. And chosen properly, this order renders the result uniformly good to a desired precision, for all forces/end-to-end separations. Bouchiet et al.’s numerical interpolation formula  is of this nature, being exact to leading order at small and large force, and uniformly good to 1% .

The improved force-extension formulas presented here remain valid when the WLC model is extended to describe a somewhat stretchable string as done in . This because the extension consists in allowing $`L_0`$ to stretch in a simple manner depending on $`R`$, while $`F(r)=F(R/L_0)`$ is left unchanged.

It may be of interest to apply the approach used here to the WLC model extended with twist. This model is analyzed with strong-force perturbation theory in . So the results obtained there might have their range of validity for a given precision extended down to lower force.

## Acknowledgments.

This work was prompted by work with the Optical Tweezer Group at the Niels Bohr Institute and by Workshop on Models of Biological Motion at Collegium Budapest, June 19–22, 2000. Thanks to T. Vicsek for the invitation, and to F. Jülicher, J. Prost, and M. D. Wang for discussions.


text:
# Thermal versus Direct 𝐽/Ψ Production in Ultrarelativistic Heavy-Ion Collisions

\[

## Abstract

The production of $`J/\mathrm{\Psi }`$ mesons in central collisions of heavy nuclei is investigated as a function of collision energy. Two contributions are considered simultaneously: early (hard) production coupled with subsequent suppression in a Quark-Gluon Plasma, as well as thermal recombination of primordially produced $`c`$ and $`\overline{c}`$ quarks at the hadronization transition. Whereas the former still constitutes the major fraction of the observed $`J/\mathrm{\Psi }`$ abundance at SpS energies, the latter dominates the yield at RHIC. The resulting excitation function for the number of $`J/\mathrm{\Psi }`$’s over open charm pairs exhibits nontrivial structure around $`\sqrt{s}30`$ AGeV, evolving into a significant rise towards maximal RHIC energy. We study this feature within different (thermal) scenarios for $`J/\mathrm{\Psi }`$ suppression, including parton-induced quasifree destruction as a novel mechanism.

\]

A promising probe for hot and dense QCD matter as created in the early phases of heavy-ion reactions is the abundance of $`J/\mathrm{\Psi }`$ mesons, measured via their decay branching into dilepton final states. Their production is expected to be significantly reduced in the case of Quark-Gluon Plasma (QGP) formation in sufficiently energetic collisions of large nuclei. In such a picture, $`J/\mathrm{\Psi }`$ mesons are exclusively formed primordially (i.e., upon first impact of the colliding nucleons), and subsequently dissociated by (i) nuclear absorption, (ii) parton-induced destruction in a QGP  and/or Debye screening , and (iii) inelastic scattering on “comoving” hadrons in the final hadron gas phase of the reaction. The identification of the plasma effect thus requires a reliable knowledge of both (i) and (iii). Nuclear absorption is appreciable and has been thoroughly investigated in $`p`$-$`A`$ and light-ion reactions, whereas the impact of hadronic interactions is not yet well under control, although its net effect seems to be rather moderate, see, e.g., Refs. . Within this framework the data of the NA50 collaboration at the SpS have been interpreted as evidence for QGP formation in the most central $`Pb`$(158 AGeV)-$`Pb`$ collisions .

Recently, an alternative view of $`J/\mathrm{\Psi }`$ production in heavy-ion reactions has been put forward. Prompted by the observation that the $`J/\mathrm{\Psi }`$ yield per charged hadron is remarkably constant as a function of impact parameter, it has been argued in Ref.  that all $`J/\mathrm{\Psi }`$’s are created statistically at the hadronization transition. The deduced temperature of $`T175`$ MeV is well in line with the so-called chemical freeze-out of light hadron production . However, no reference is made to an underlying mechanism for $`c\overline{c}`$ creation. In a somewhat different approach, Braun-Munzinger and Stachel have extended their thermal model analysis  to include (open and hidden) charm hadrons  (see Ref.  for an update of this analysis). Together with the (dynamically well justified) proposition that $`c\overline{c}`$ pairs at SpS energies are exclusively produced primordially, the $`J/\mathrm{\Psi }`$ abundance in sufficiently central $`Pb`$-$`Pb`$ collisions can be accounted for by statistical recombination of $`c`$ and $`\overline{c}`$ quarks at the earlier inferred hadro-chemical freeze-out without introduction of new parameters. In a subsequent analysis , this approach was reiterated using a more complete set of charmed hadrons and enforcing exact (local) charm conservation within a canonical-ensemble treatment. Requiring to reproduce the NA50 measurements for $`J/\mathrm{\Psi }`$ production, an open-charm enhancement factor of $``$ 3 relative to $`N_p^{4/3}`$ times the value in $`N`$-$`N`$ collisions was deduced for central $`Pb`$-$`Pb`$ collisions ($`N_p`$: number of participant nucleons). This coincides with the enhancement needed to explain the NA50 intermediate-mass region (IMR) dilepton spectra solely in terms of increased open-charm production***In this paper we adopt a scenario without any “anomalous” open-charm enhancement, attributing the NA50 IMR dilepton excess to thermal radiation .. As first pointed out in Ref. , the application of the thermal production framework to RHIC energies could in fact lead to an enhancement of $`J/\mathrm{\Psi }`$’s over its primordial production rate (see also Ref. ).

One of the main assumptions in the thermal model analyses is that primordial production of $`J/\mathrm{\Psi }`$’s is absent, i.e., they either do not form or are fully suppressed before the hadronization transition. Under SpS conditions with supposedly rather short plasma lifetimes of $`1`$-$`2`$ fm/c, this assertion is, however, not easily realized. In this article we therefore attempt a combined description of thermal and primordial production, the latter being subjected to nuclear absorption and plasma dissociation in an expanding fireball model around midrapidities. The focus will be on central $`Pb`$-$`Pb`$ ($`Au`$-$`Au`$) collisions at varying $`CMS`$ energy, covering the SpS and RHIC regime. We fix the participant number at $`N_p360`$ (corresponding to an impact parameter $`b1.5`$ fm) to avoid complications associated with transverse-energy fluctuations in the most central collisions . Also, $`c\overline{c}`$ pairs will be allowed to coalesce into charmonium states only over a limited range of rapidities.

Let us start by discussing our implementation of the contribution from primordial production and subsequent suppression. As in Ref. , we assume that the production of $`c\overline{c}`$ pairs entirely occurs in primary (hard) nucleon-nucleon collisions (secondary creation in a partonic medium has been shown to be negligible even at full RHIC energy ). In free space a certain fraction $`F_\mathrm{\Psi }`$ of these pairs combines into a final number $`N_{J/\mathrm{\Psi }}^{dir}`$ of directly produced $`J/\mathrm{\Psi }`$ mesons ($`F_\mathrm{\Psi }2.5`$% in the SpS energy regime ). In a heavy-ion environment, the first phase of suppression is characterized by interactions of the (pre-resonant) bound state with interpenetrating nucleons. It leads to a rather well understood $`(N_{p1}N_{p2})^\alpha `$ suppression of the cross section with $`\alpha =0.92\pm 0.01`$ as inferred from $`p`$-$`A`$ and $`A`$-$`B`$ reactions with light projectile nuclei (see also Ref. ). This factor equally applies to other charmonium states ($`\chi _c`$, $`\mathrm{\Psi }^{}`$), which contribute via their decay branchings into $`J/\mathrm{\Psi }+X`$ final states (“feeddown”). We model this so-called nuclear absorption using a Glauber model with a phenomenological constant cross section $`\sigma _{\mathrm{\Psi }N}5.8`$ mb .

In the second phase of suppression – the QGP – charmonium destruction has been discussed in both static screening-type pictures as well as dynamical ones via inelastic collisions with partons, most notably the QCD analogue of photo-dissociation, $`g+J/\mathrm{\Psi }c\overline{c}`$ . Within an expanding fireball model (see below) we follow the dynamical picture, accounting, however, for a reduced $`J/\mathrm{\Psi }`$ binding energy. The dissociation rate is calculated from

$$\mathrm{\Gamma }_{diss}=\underset{i=q,g}{}\underset{k_{min}}{\overset{\mathrm{}}{}}\frac{d^3k}{(2\pi )^3}f^i(k;T)\sigma _{diss}(s)$$
(1)
with $`k_{min}`$ denoting the minimal on-shell momentum of a quark or gluon from the heat bath necessary to dissolve an in-medium charmonium bound state into a (free) $`c\overline{c}`$ pair. The binding is characterized by a temperature-dependent dissociation energy $`E_{diss}`$ taken from Ref.  using a Debye screening mass $`m_D^2=g^2T^2`$ with a typical $`g1.7`$; this entails $`E_{diss}(T=180\mathrm{M}\mathrm{e}\mathrm{V})220`$ MeV, dropping to $``$ 100 MeV at $`T=240`$ MeV but crossing zero only around $`T_{Debye}`$ 400 MeV. With such a decrease in the $`J/\mathrm{\Psi }`$ binding energy, the break-up kinematics render the photo-dissociation process increasingly inefficient. For a loosely bound charmonium state, a more important mechanism turns out to be given by inelastic parton scattering, $`g(q,\overline{q})+J/\mathrm{\Psi }g(q,\overline{q})+c+\overline{c}`$. We evaluate the respective cross sections in quasifree approximation using leading-order QCD  for $`gcgc`$ ($`qcqc`$) and the appropriate break-up kinematics. In addition to a gluon screening mass, thermal quasiparticle masses for light quarks ($`m_{u,d}^2=g^2T^2/6`$, $`m_s^2=m_0^2+g^2T^2/6`$) and gluons ($`m_g^2=g^2T^2/2`$ are included. The resulting dissociation times, $`\tau _{diss}=\mathrm{\Gamma }_{diss}^1`$, are shown in Fig. 1 and compared to calculations with a constant break-up cross section of 1.5 mb, as well as to the photo-dissociation mechanism without medium effects in the $`J/\mathrm{\Psi }`$ bound state energy (as it has been employed in the literature before).

At temperatures relevant for SpS conditions, the quasifree dissociation process (full line) is more efficient than photo-dissociation (dotted line). At higher temperatures, it becomes less efficient due to an increasing gluon screening mass which suppresses the $`t`$-channel exchange graphs for $`g(q,\overline{q})+J/\mathrm{\Psi }g(q,\overline{q})+c+\overline{c}`$.

The temperature (time) dependence of the dissociation rate has to be coupled with a model for the space-time evolution of the reaction dynamics. To facilitate the calculations we here employ a thermal fireball description in line with earlier analyses of dilepton radiation at both SpS  and RHIC . Let us briefly recall its essential elements. After initial impact of two colliding $`Au`$ (or $`Pb`$) nuclei the system is assumed to be thermalized after a formation time $`\tau _0`$. Thereafter, the fireball undergoes isentropic expansion characterized by conserved entropy and (net) baryon number which defines a thermodynamic trajectory in the $`\mu _BT`$ plane of the phase diagram. Above the critical temperature $`T_c`$ a (quasiparticle) QGP equation of state is used, and a resonance hadron gas one below. The transition is modeled by a standard mixed phase construction ,

$$S/V(t)=fs_{HG}(T_c)+(1f)s_{QGP}(T_c),$$
(2)
justified for a sufficiently sharp increase of the entropy density around $`T_c`$ ($`f`$: fraction of matter in the hadronic phase, $`s_{HG}`$ ($`s_{QGP}`$): entropy density in the hadronic (plasma) phase). $`S`$ denotes the total entropy in the considered rapidity interval, and $`V(t)`$ the time dependent volume therein, which we simulate by two fireballs with cylindrical expansion as

$$V(t)=2\left(z_0+v_zt+a_z\frac{t^2}{2}\right)\pi \left(r_{}+a_{}\frac{t^2}{2}\right)^2.$$
(3)
The parameters $`\{v_z,a_z,a_{}\}`$ are adjusted to finally observed flow velocities in connection with total fireball lifetimes of around 15 fm/c. The $`\sqrt{s}`$-dependence of the collisions is constructed as follows: the formation time $`\tau _0`$ is taken to be $`1`$ fm/c at SpS and $`\frac{1}{3}`$ fm/c at full RHIC energy (with a powerlike interpolation in $`\sqrt{s}`$), resulting in initial temperatures of $`T_0205`$ MeV and 390 MeV, respectively. We assume the transition temperature $`T_c`$ to smoothly increase from $`T_c=170`$ MeV at $`\sqrt{s}=17.3`$ GeV to $`T_c=180`$ MeV at $`\sqrt{s}=200`$ GeV (with approximately constant critical entropy density in the hadronic phase). SpS and first RHIC data (at $`\sqrt{s}=56`$ GeV and $`130`$ GeV) on total multiplicities  and $`\overline{p}/p`$, $`\overline{\mathrm{\Lambda }}/\mathrm{\Lambda }`$ ratios  are used to estimate the total entropy as well as baryon and strange-quark chemical potentials. This description of the collision gives results consistent with hydrodynamical calculations, e.g., a pure QGP lifetime of $`1.5`$ fm/c (3.5 fm/c) at SpS (RHIC), and a mixed phase until $`5`$ fm/c ($`7.5`$ fm/c). The QGP suppression factor $`𝒮_{QGP}`$ of $`J/\mathrm{\Psi }`$ mesons follows from integrating the dissociation rate over the space-time evolution. The resulting direct yields per central collision (including nuclear absorption) are listed in Tab. I.

The second source of charmonium states originates from thermal production at hadronizationIn principle, $`J/\mathrm{\Psi }`$ formation can also occur above $`T_c`$  through the reverse of the dissociation process, i.e., $`c\overline{c}gJ/\mathrm{\Psi }g`$; however, due to the smallness of the $`J/\mathrm{\Psi }`$ binding energy in the plasma, implying large formation times, we neglect formation above $`T_c`$, thus possibly underestimating thermal production somewhat.. The underlying picture  is a statistical coalescence of $`c`$ and $`\overline{c}`$ quarks at $`T_c`$. In thermal models, hadron production is determined by the available phase space at $`T_c`$. The total number of particle species $`j`$ then is

$$N_j=\frac{d_jV}{2\pi ^2}\underset{0}{\overset{\mathrm{}}{}}p^2𝑑p\left[\mathrm{exp}\left(\frac{\sqrt{p^2+m_j^2}\mu _j}{T}\right)\pm 1\right]^1,$$
(4)
where $`d_j`$ denotes the degeneracy factor, $`\mu _j`$ the pertinent chemical potential, $`\mu _j=B_j\mu _B+s_j\mu _s+c_j\mu _c`$, and $`V`$ the hadronic fireball volume at $`T_c`$. Since at CERN-SpS $`N_{c\overline{c}}1`$, exact charm conservation is enforced within a canonical-ensemble treatment (see, e.g., Refs. ). We include all known charmed hadrons  and fix the number $`N_{c\overline{c}}^{dir}`$ of $`c\overline{c}`$ pairs from primordial $`NN`$ collisions in our restricted rapidity range as given by PYTHIA computations  upscaled by an empirical $`K`$ factor, $`K5`$ . This necessitates the introduction of a fugacity $`\gamma _c=\gamma _{\overline{c}}`$ for charm and anticharm quarks according to

$$N_{c\overline{c}}^{dir}=\frac{1}{2}\gamma _cN_{open}\frac{I_1\left(\gamma _cN_{open}\right)}{I_0\left(\gamma _cN_{open}\right)}+\gamma _c^2N_{hidden},$$
(5)
where $`N_{open}`$ ($`N_{hidden}`$) denotes the thermal abundance of open (hidden) charm hadrons ($`I_{0,1}`$ are modified Bessel functions). Hence, the total contribution to statistical $`J/\mathrm{\Psi }`$ production (including strong and electromagnetic feeddown) follows as $`J/\mathrm{\Psi }=\gamma _c^2N_{J/\mathrm{\Psi }}^{tot}`$, cf. Tab. I for selected collision energies.

Combining the two sources of $`J/\mathrm{\Psi }`$’s (the suppressed direct as well as the statistical (or thermal) production), we calculate excitation functions from SpS to RHIC energies. Fig. 2 displays the ratio of the observed number of $`J/\mathrm{\Psi }`$’s over the primordially produced one.

The thermal source accounts for one fourth of the yield at SpS, but dominates at higher energies implying a possible $`J/\mathrm{\Psi }`$ enhancement at RHIC .

In anticipation of open-charm measurements at both RHIC and SpS , one can make closer contact to observables by plotting the ratio of the final number of $`J/\mathrm{\Psi }`$’s over the primordial number of $`c\overline{c}`$ pairs, cf. Fig. 3.

This ratio exhibits a minimum for $`\sqrt{s}30`$ GeV when the thermal and direct contributions are about equal. A similar minimum stucture has been found in Ref. , where, however, the $`J/\mathrm{\Psi }`$ yield at all energies was entirely attributed to statistical production.

The largest sensitivity in our calculation is attached to primordial $`c\overline{c}`$ production as indicated by the band enclosed by the dotted lines in Fig. 3. The lower limit is estimated from next-to-leading order pQCD calculations  in connection with a lower bound in $`J/\mathrm{\Psi }`$ production from available data (supplemented by a phenomenological fit at higher energies ). The upper limit is obtained from a PYTHIA calculation for $`c\overline{c}`$ production using GRV-HO structure functions (which tends to give the largest yield towards RHIC energies) in connection with $`J/\mathrm{\Psi }`$ production from Ref. . We also checked that there is only moderate sensitivity to variations in the hadronization temperature: decreasing $`T_c`$ to 170 MeV at $`\sqrt{s}=200`$ GeV (with an accompanying increase in the hadronization volume, but at fixed $`N_{c\overline{c}}`$) entails a 10% larger yield of thermal $`J/\mathrm{\Psi }`$’s (the decrease in the thermal density is overcompensated by the increase in volume and, more importantly, by the higher charm-quark fugacities). Within the uncertainties the plotted ratio persists to exhibit a very different behavior (i.e., an increase with $`CMS`$ energy) from the one expected in the standard scenario of $`J/\mathrm{\Psi }`$ suppression.

Finally, we investigate the sensitivity of the minimum structure with respect to different QGP suppression mechanisms. Upon replacing the quasifree destruction process by the gluon photo-dissociation process shown in Fig. 1 (dotted line), we observe a slight overall increase in the yield without significant alteration of the shape. Thirdly, in a more extreme scenario based on Debye-screening, we assume $`J/\mathrm{\Psi }`$ mesons to be entirely suppressed if they are formed in a region with initial energy density $`ϵ_0(r)>ϵ_{Debye}`$ (along the lines of Ref. ). Within the Glauber model, the spatial distribution of primordial $`J/\mathrm{\Psi }`$’s is inferred from the nuclear thickness function $`T_{AB}(r)`$ (characterizing the number of $`N`$-$`N`$ collisions), whereas the energy-density profile is taken to be proportional to the density of participants in the transverse plane. We fix $`ϵ_{Debye}`$ to obtain a suppression consistent with the NA50 data at $`\sqrt{s}=17.3`$ GeV (translating into $`T_{Debye}220`$ MeV). As expected, the pertinent excitation function exhibits a stronger suppression pattern with increasing $`\sqrt{s}`$, generating a more pronounced minimum structure (at similar position) in the ratios $`N_{J/\mathrm{\Psi }}/N_{J/\mathrm{\Psi }}^{dir}`$ and $`N_{J/\mathrm{\Psi }}/N_{c\overline{c}}^{dir}`$ than found with dynamical dissociation processes, cf. Fig. 4.

In summary, we have proposed a “combined” approach to evaluate $`J/\mathrm{\Psi }`$ yields in heavy-ion collisions which includes (i) a direct contribution of prompt $`J/\mathrm{\Psi }`$’s subject to nuclear and Quark-Gluon Plasma absorption and, (ii) a thermal contribution of $`J/\mathrm{\Psi }`$’s emerging from recombination of $`c`$ and $`\overline{c}`$ quarks at hadronization. The employed framework is consistent with earlier calculations of thermal dilepton spectra; in particular, no enhancement in open-charm production has been invoked. The resulting $`J/\mathrm{\Psi }`$ excitation function exhibits a transition from mostly primordial to dominantly thermal production when going from SpS to RHIC. Such an interplay could be mapped out by a systematic variation in collision energies accessible at RHIC. The predicted increase in $`J/\mathrm{\Psi }`$ yields will render $`J/\mathrm{\Psi }`$ suppression difficult to identify as a QGP signature. However, the excitation function might serve as a sensitive probe of the hadronization dynamics at the QCD phase transition, provided an accurate knowledge of primordial $`c\overline{c}`$ abundances. We also note that our description might imply significant changes in the $`J/\mathrm{\Psi }`$ transverse-momentum distributions. At the highest RHIC energies, one expects essentially thermal shapes (accompanied by a flow component from the QGP phase), which should be distinguishable from hard production prevalent at the SpS.

In this work, we did not address phenomena in the later hadronic stages of the collision, e.g., possible consequences of (the approach towards) chiral symmetry restoration via in-medium modifications of $`D`$-meson masses which might play an important role for the $`\mathrm{\Psi }^{}/\mathrm{\Psi }`$ ratio . An extension of our approach along these lines together with a detailed comparison to available data on centrality and projectile dependence is in progress .

###### Acknowledgements.

We thank E.V. Shuryak for valuable comments throughout the course of this work and J. Hüfner for an interesting discussion. This work was supported by the U.S. Department of Energy under Grant No. DE-FG02-88ER40388.


text:
# 1 Circles: response versus correlation for size 32³, 𝛽𝐽=∞ and 𝛽𝜇=10. Dashed straight line: same fit of Ref. []. Solid line: function corresponding to the equilibrium 𝑃(𝑞) plotted in Fig. . The dotted line is 1-𝑥.

Comment on “Two Time Scales and Violation of the Fluctuation-Dissipation Theorem in a Finite Dimensional Model for Structural Glasses”

In a recent paper, Ricci-Tersenghi et al.  show that, in the frustrated Ising lattice gas (FILG) , the fluctuation-dissipation relation between density-density correlations and associated responses, following a quench in the chemical potential, is characterized by two linear regimes, with a piecewise constant fluctuation-dissipation ratio (FDR). The authors take the value $`\beta J=10`$ of the coupling between particles, and quench the system from a low value of $`\beta \mu `$, in the liquid phase, to $`\beta \mu =10`$, deep in the glassy phase. After a waiting time $`t_w`$ they apply a small random perturbation in the chemical potential, and measure the correlation $`C(t_w,t)`$ and the integrated response $`T\kappa (t_w,t)`$. For $`tt_wt_w`$ they find the linear FDT regime $`T\kappa (t_w,t)=1C(t_w,t)`$, and for $`tt_wt_w`$ the linear out of equilibrium regime $`T\kappa (t_w,t)=(1q_{EA})+X(q_{EA}C(t_w,t))`$, with $`X=0.64(3)`$ and $`q_{EA}=0.92(1)`$. We have repeated the experiment for size $`32^3`$, taking this time for convenience the value $`\beta J=\mathrm{}`$ and quenching to the same value $`\beta \mu =10`$, with $`t_w=10^5`$ and a perturbation $`\beta ϵ=0.1`$. The result is shown in Fig. 1 (circles): it is compatible within the errors with the two linear regimes found in Ref.  (dashed line). Here we want to suggest that it is plausible that this behavior does not correspond to the asymptotic regime, which should be given by the solid line of Fig. 1.

It has been recently proved  that, for systems in which the free energy density tends asymptotically to the equilibrium one, and in which the stochastic stability holds, the FDR function $`X(q)`$ is connected to the equilibrium overlap distribution $`P(q)`$. The piecewise constant FDR found in Ref.  would then correspond, for the density overlap of the FILG, to the distribution $`P(q)=X\delta (qq_{\text{min}})+(1X)\delta (qq_{EA})`$, where $`q_{\text{min}}=C(t_w,t\mathrm{})`$. We have measured $`P(q)`$ on a system of size $`10^3`$ using the Parallel Tempering technique, with $`\beta J=\mathrm{}`$ and 25 chemical potentials between $`\beta \mu =1`$ and $`\beta \mu =10`$, averaging over 32 disorder configurations. We have checked the thermalization of the system looking at the symmetry of the spin overlap distribution. In Fig. 2 we show the result for $`\beta \mu =10`$ (solid line), together with the two delta functions corresponding to the FDR of Ref. . Of course for finite size the delta functions will be smeared out, and one must expect two non-zero width peaks, but also taking this in account the two distributions are definitely different. For a crossed check, in Fig. 1 we plot the function that would correspond to the equilibrium $`P(q)`$ (solid line): it is definitely not compatible with the measured $`T\kappa (t_w,t)`$ versus $`C(t_w,t)`$.

It is important to point out that the overlap distribution $`P(q)`$ shown here has been measured using a particularly efficient algorithm, and taking care that the system had indeed thermalized. Therefore we believe that the susceptibility deduced from the $`P(q)`$ is more reliable than the one measured in the off-equilibrium experiment. Indeed the latter may suffer from a number of problems, for example that at $`t_w`$ one time observables have not yet reached the equilibrium values.

A. de Candia and A. Coniglio,
Università di Napoli “Federico II”
INFM, Unità di Napoli


text:
# Search for T-Violation in 𝐾⁺→𝜋⁰𝜇⁺𝜈 and 𝐾⁺→𝜇⁺𝜈𝛾 Decays

## 1 Introduction

Measurement of the muon transverse polarization, $`P_T`$, in the decays $`K^+\pi ^0\mu ^+\nu `$ ($`K_{\mu 3}`$) and $`K^+\mu ^+\nu \gamma `$ ($`K_{\mu 2\gamma }`$) can provide a clear signature of new physics beyond the Standard Model (SM). In $`K_{\mu 3}`$ decay, $`P_T`$ is a T-odd observable $`𝐬_\mu (𝐩_\pi \times 𝐩_\mu )`$ determined by the $`\pi ^0`$ momentum $`𝐩_\pi `$ and the muon momentum $`𝐩_\mu `$ and spin $`𝐬_\mu `$. In the case of $`K_{\mu 2\gamma }`$ decay, $`P_T`$ is proportional to $`𝐬_\mu (𝐪\times 𝐩_\mu )`$, where $`𝐪`$ is the photon momentum. These observables are very small in the SM , but they are interesting probes of various non-SM CP-violation mechanisms  where $`P_T`$ could be as large as $`10^3`$ in either $`K_{\mu 3}`$ or $`K_{\mu 2\gamma }`$. However, the electromagnetic final-state interactions (FSI) can generate a physics background, i.e. nonvanishing $`P_T`$, in both decays. The value of $`P_T`$ due to the FSI is expected to be about $`4\times 10^6`$ for $`K_{\mu 3}`$ decay , i.e., much smaller than the expected non-SM effects. On the other hand, for the $`K_{\mu 2\gamma }`$ decay, the FSI can induce a $`P_T`$ of $`10^3`$ . In this decay, $`P_T`$ due to FSI depends on the values of an axial vector form factor $`F_A`$ and a vector form factor $`F_V`$. Moreover, $`P_T`$ varies significantly over the Dalitz plot, reaching a maximum value of $`10^310^2`$ at large muon energy, i.e., in the region of high sensitivity to T-violating parameters .

For $`K_{\mu 3}`$ decay, the most general invariant amplitude is

$`M_{K_{\mu 3}}`$ $`=`$ $`{\displaystyle \frac{G_F}{\sqrt{2}}}V_{us}{\displaystyle \frac{1}{\sqrt{2}}}\left[(p_K+p_\pi )_\lambda f_+(t)+(p_Kp_\pi )_\lambda f_{}(t)\right]`$ (1)
$`\times \overline{u}(p_\mu )\gamma _\lambda (1+\gamma _5)v(p_\nu ).`$
Here $`G_F`$ is the Fermi constant; $`V_{us}`$ is the Kobayashi-Maskawa matrix element; $`p_K,p_\pi ,p_\mu ,`$ and $`p_\nu `$ are the momenta of the kaon, pion, muon, and antineutrino, respectively; $`t=(p_Kp_\pi )^2`$ is the momentum transfer to the lepton pair squared. In the $`K^+`$ center of mass system, $`P_T`$ can be expressed as a function of the muon and pion energies

$$P_TIm(\xi )(\frac{m_\mu }{m_K})\frac{|\stackrel{}{p_\mu }|}{[E_\mu +|\stackrel{}{p_\mu }|\stackrel{}{n_\mu }\stackrel{}{n_\nu }m_\mu ^2/m_K]}=Im(\xi )\mathrm{\Phi },$$
(2)
where the parameter $`\xi (q^2)=f_{}(q^2)/f_+(q^2)`$, $`m_\mu `$ and $`m_K`$ are the muon and kaon mass, respectively, $`\stackrel{}{n_\nu }`$ and $`\stackrel{}{n_\mu }`$ are normal vectors along their momenta and $`\mathrm{\Phi }0.3`$ is a kinematical factor. T-invariance constrains the parameter $`\xi `$ to a real value, i.e., a non-vanishing Im$`(\xi )`$ would signal a violation of T-invariance. The value of Im$`(\xi )`$ depends on the model. In the case of models with non-standard scalar interactions, it is proportional to the imaginary part of the scalar coupling values, and measurement of $`P_T`$ is a very efficient instrument to constrain these models (multi-Higgs, leptoquark, minimal SUSY with R-parity violation). In the minimal three Higgs Doublet Model, the indirect limits on $`P_T`$ obtained from the measurements of the neutron dipole moment and $`BX\tau \nu `$ and $`bs\gamma `$ decays are updated in Ref. .

In $`K^+\mu ^+\nu \gamma `$ decay, the T-violating polarization is sensitive to new pseudo-scalar, vector and axial-vector interactions. It can arise from the interference between the tree level amplitude in the SM and the new CP violating amplitudes. The polarization can be as large as $`10^210^3`$ in models with left-right symmetry, multi-Higgs bosons, SUSY, and leptoquarks . As shown in , it is important to study both decays because of existing correlations between T-violating polarizations that could allow one to distinguish new sources of CP violation if $`P_T0`$ in one or both decays, or put new constraints on new CP phases if $`P_T=0`$.

## 2 Detector

Fig. 1 shows the E246 set-up. A separated $`K^+`$ beam ($`\pi /K6`$) of 660 MeV/$`c`$ is produced at the KEK 12-GeV proton synchrotron with a typical intensity of $`3.0\times 10^5`$ kaons per 0.6-s spill duration with a repetition of 3 s.

A $`\stackrel{ˇ}{\mathrm{C}}`$erenkov counter with a multiplicity trigger distinguished $`K^+`$s from $`\pi ^+`$s. Kaons were then slowed in a BeO degrader, and stopped in a target made of 256 scintillating fibers located at the center of a 12-sector superconducting toroidal spectrometer. A $`K_{\mu 3}^+`$ event was identified by analyzing the $`\mu ^+`$ with the spectrometer and detecting the $`\pi ^0`$ with a CsI(Tl) photon detector consisting of 768 modules . In the CsI(Tl) barrel there were twelve holes for muons to pass into the magnet. Since the solid angle coverage of the CsI(Tl) was only 75% of $`4\pi `$, a $`\pi ^0`$ was identified not only as two photons ($`2\gamma `$) giving a $`\pi ^0`$ invariant mass ($`M_{\gamma \gamma }`$), but also as one photon ($`1\gamma `$) with an energy greater than 70 MeV which preserved the directional information of the parent $`\pi ^0`$. Charged particles from the target were tracked by means of multiwire proportional chambers at the entrance (C2) and exit (C3 and C4) of each magnet sector, along with the target and a scintillation ring hodoscope  around the target. The momentum resolution ($`\sigma _p`$=2.6 MeV/$`c`$ at 205 MeV/$`c`$) was adequate to remove the predominant background of $`K^+\pi ^+\pi ^0`$ ($`K_{\pi 2}`$) decay. Positrons from $`K^+\pi ^0e^+\nu `$ in the relevant momentum region 100-190 MeV/c were rejected by time-of-flight. The $`K^+\pi ^+\pi ^0\pi ^0`$ background was negligible because the $`\pi ^+`$ stopped in the Cu degrader and could not reach the polarimeter. Muons entering the polarimeter (Fig. 1c) were degraded by a Cu block and stopped in a stack of pure Al plates. Positron counters with three layers of plastic scintillators were located between the magnet gaps. The time spectra of $`e^+`$ were recorded by multi-stop TDCs up to $`20\mu `$s. Background associated with the beam was suppressed by a veto counter system surrounding the beam region.

$`P_T`$ is directed in a screw sense around the beam axis and generates an asymmetry $`A_T=[N_{cw}N_{ccw}]/[N_{cw}+N_{ccw}][N_{cw}/N_{ccw}1]/2`$ in the counting rate between clockwise ($`cw`$) and counter-clockwise ($`ccw`$) emitted positrons. Here, $`N_{cw}`$ and $`N_{ccw}`$ are the sums of $`cw`$ and $`ccw`$ positron counts over all 12 sectors. The sign of $`P_T`$ of forward-going $`\pi ^0`$ events is opposite to that of backward-going $`\pi ^0`$ events. This allows one to take a double ratio between these two types of events, which is essential for reduction of most systematic errors. $`P_T`$ is related to $`A_T`$ by $`A_T=\alpha fP_T`$, where $`\alpha `$ is the analyzing power of the polarimeter, and $`f`$ is an average angular attenuation factor.

## 3  $`K^+\pi ^0\mu ^+\nu `$

### 3.1 Analysis

The experimental data are analyzed by two groups independently using a so-called “blind” approach. Each analysis selected the $`K_{\mu 3}`$ events in the $`\mu ^+`$ momentum region of 100-190 MeV/$`c`$ that removes the $`K_{\pi 2}`$ decays. Most of the muons from pion decay in-flight in $`K_{\pi 2}`$ are rejected by using the $`\chi ^2`$ cut in tracking. For $`2\gamma `$ events, the $`\pi ^0`$ is identified by $`\gamma \gamma `$ coincidence in the CsI and applying a cut on the pion invariant mass. The $`K_{e3}`$ events which also satisfy these requirements are removed by time-of-flight. The $`K_{\mu 3}`$ events from in-flight kaon decays in the target were rejected by applying a cut on the kaon decay time: the time difference between kaon stop and decay should be more than 2 ns. The “good” $`K_{\mu 3}`$ events were separated into two classes: $`fwd`$ events when the angle between $`\pi ^0`$ and beam directions (z-axis) was less than $`70^{}`$ and $`bwd`$ events when the angle between $`\pi ^0`$ and beam directions was more than $`110^{}`$.

The signal was extracted by integrating the positron time spectrum from $`\mu ^+e^+\nu \overline{\nu }`$ decays of muons stopped in polarimeter after subtraction of the background. A null asymmetry check ($`A_0=[(N_{cw}/N_{ccw})_{fwd+bwd}1]/2`$ for $`fwd+bwd`$ events) performed in each analysis did not show significant spurious asymmetry. Then the T-violating asymmetry $`A_T`$

$$A_T=\frac{1}{4}\left[\frac{(N_{cw}/N_{ccw})_{fwd}}{(N_{cw}/N_{ccw})_{bwd}}1\right]$$
(3)
was obtained using a combination of both analyses as described in Ref. .

The detector sensitivity to muon polarization (analyzing power $`\alpha `$) can be obtained from the measurement of the normal muon polarization, $`P_N`$, which is an in-plane component of the muon polarization normal to muon momentum. $`P_N`$ is a T-even observable $`𝐬_\mu (𝐩_\mu \times (𝐩_\pi \times 𝐩_\mu ))`$. The value of $`P_N`$ averaged over the accepted part of the $`K_{\mu 3}`$ Dalitz plot is about 0.6 and can be measured if the accepted events are separated into two classes: events when the pion moves into the left hemisphere with respect to the median plane of the given magnet sector and events when the pion moves into the right hemisphere. The values of $`P_N`$ for these two classes should be the same but opposite in sign. In addition, $`P_N`$ decreases as the pion energy increases. The results are presented in Fig. 2.

From this measurement the value of $`\alpha 0.2`$ is extracted. The difference between the left-going and right-going asymmetries is consistent with zero, and that is also a good test of the detector azimuthal symmetry.

The contamination of the beam accidental backgrounds in “good” $`K_{\mu 3}`$ events was about 8% for $`2\gamma `$ events and $`9`$% for $`1\gamma `$ events. The constant background in the polarimeter was $`1112`$%. Both these backgrounds only delute the sensitivity to $`P_T`$ by 10%, but they do not produce any spurious T-violating asymmetry. The main systematics contributions to $`P_T`$ come from the presence of two large components of the muon in-plane polarization, $`P_L`$ which is parallel to the muon momentum and $`P_N`$ ($`P_TP_{N,L}1`$). Most of their contribution is cancelled by the azimuthal symmetry of the detector as well as by the $`fwd/bwd`$ ratio. The largest systematic errors are due to the misalignment of the polarimeter, the asymmetry of magnetic field distribution, and the asymmetrical kaon stopping distribution. The $`fwd/bwd`$ ratio dramatically reduces these contributions. The total systematic error of $`P_T`$ is found to be $`0.9\times 10^3`$ , and is significantly lower than the statistical error.

### 3.2 Results

After the analysis of data taken in 1996 and 1997 we selected about $`3.9\times 10^6`$ good $`fwd+bwd`$ $`K_{\mu 3}`$ events. The value obtained for $`P_T`$ was $`0.0042\pm 0.0049(stat)\pm 0.0009(syst)`$ and Im$`(\xi )=0.013\pm 0.016(stat)\pm 0.003(syst)`$ . Analysis of the 1998 data was recently completed. The results obtained in both analyses are consistent and both show zero transverse muon polarization . The dependence of $`P_T`$ as a function of pion energy for forward- and backward-going pions ($`2\gamma `$ events) is shown in Fig. 3.

The statistical error of $`P_T`$ of the combined 1996-98 result is expected to be about $`3\times 10^3`$ (1$`\sigma `$ level) that corresponds to $`\delta `$Im$`(\xi )1.1\times 10^2`$. The systematic error is three times smaller than the statistical one.

## 4 $`K^+\mu ^+\nu \gamma `$

### 4.1 Analysis

The key problem in the extraction of $`K^+\mu ^+\nu \gamma `$ events is the presence of the intense background from the $`K_{\mu 3}`$ decays when only one photon from the $`\pi ^0`$ decay was detected and the second disappeared in one of 12 holes in the CsI calorimeter. However, due to the precise measurement of the muon momentum and the photon energy and direction, the kinematics of $`K_{\mu 3}`$ and $`K_{\mu 2\gamma }`$ decays can be reconstructed completely. The kinematical parameters such as missing mass squared $`M_{miss}^2`$, the angle between the muon and photon, $`\mathrm{\Theta }_{\mu \gamma }`$, and the neutrino momentum, $`p_\nu `$, can be efficiently used to suppress the $`K_{\mu 3}`$ background. The missing mass squared for 1$`\gamma `$ events is

$`M_{miss}^2=E_{miss}^2𝐩_{miss}^2=(m_KE_\mu E_\gamma )^2(𝐩_K𝐩_\mu 𝐪)^2.`$ (4)
For $`K_{\mu 2\gamma }`$ events, the neutrino is the only missing particle, therefore, $`𝐩_\nu =𝐩_{miss}`$, $`E_\nu =E_{miss}`$ and $`M_{miss}^2=E_\nu ^2𝐩_\nu ^2=0`$, while the $`M_{miss}^2`$ of $`K_{\mu 3}`$ events is distributed over a wide range with the maximum of the broad peak at about 20000 MeV2/$`c^4`$. The best suppression of $`K_{\mu 3}`$ events is reached for a cut on $`|M_{miss}^2|5000`$ MeV2/$`c^4`$. Additional to the $`M_{miss}^2`$ cut is the cut on $`𝐩_\nu =(𝐩_\mu +𝐩_\gamma )`$. Other cuts are the muon momentum, $`𝐩_\mu `$195 MeV/$`c`$ and $`\mathrm{\Theta }_{\mu \gamma }75^{}`$. The reconstructed neutrino momentum of $`1\gamma `$ events after imposing the $`M_{miss}^2,\mathrm{\Theta }_{\mu \gamma },𝐩_\mu `$ cuts and accepting events with $`E_\gamma >50`$ MeV is given in Fig. 4.

The peak at $`p_\nu 220`$ MeV/$`c`$ corresponds to $`K_{\mu 2\gamma }`$ events. In the region with $`p_\nu >200`$ MeV/$`c`$, the contamination of the $`K_{\mu 3}`$ events is estimated to be $``$20%. The accepted $`K_{\mu 2\gamma }`$ events are concentrated in the Dalitz plot region where the inner bremsstrahlung (IB) term dominates and the normal polarization of the muon in the decay plane, $`P_N`$, is about 0.2, as shown in Fig. 5.

It is interesting that $`P_N`$ in $`K_{\mu 2\gamma }`$ and $`K_{\mu 3}`$ have the opposite signs. This provides another test of the $`K_{\mu 2\gamma }`$ events and shows the detector sensitivity to polarization measurements in $`K_{\mu 2\gamma }`$ decay. For the data accumulated in 1998 the values obtained for normal asymmetries for $`1\gamma `$ $`K_{\mu 3}`$ decays for left and right cones were $`A_N^L=(4.89\pm 0.2)\times 10^2`$ and $`A_N^R=(4.36\pm 0.2)\times 10^2`$. The same values for $`K_{\mu 2\gamma }`$ events are $`A_N^L=(0.64\pm 1.16)\times 10^2`$ and $`A_N^R=(2.05\pm 1.16)\times 10^2`$. All these quantities are in agreement with expected polarization values, although the statistical errors are too large in the $`K_{\mu 2\gamma }`$ decay to support a more definite conclusion.

### 4.2 Results

From the data accumulated by E246 in 1996-2000, about $`(23)\times 10^5`$ “good” $`K_{\mu 2\gamma }`$ events are estimated to be extracted. The final sensitivity to T-odd muon polarization in $`K_{\mu 2\gamma }`$ decay is expected to be at the level of about $`1.5\times 10^2`$. The analysis is in progress.

## 5 Future Prospects

The final E246 sensitivity to $`P_T`$ in $`K_{\mu 3}`$ is expected to be $`2\times 10^3`$ corresponding to $`\delta `$Im$`(\xi )`$ of about $`7\times 10^3`$. Since statistics mainly determines the sensitivity, the detector still has a capability to improve the sensitivity at least by a factor of 2 using a more intense kaon beam.

New planned experiments will reach higher sensitivity in measuring both $`K_{\mu 3}`$ and $`K_{\mu 2\gamma }`$ decays. A proposed E923 experiment at BNL  is designed to use in–flight $`K^+`$ decays. A cylindrical active polarimeter around the kaon beam and an electromagnetic calorimeter will be used to reconstruct $`K_{\mu 3}`$ decays and suppress background. The detector acceptance to $`K_{\mu 3}`$ events is about 2.5$`\times 10^5`$ per 2-GeV/$`c`$ kaon. The advantage of the in–flight experiment is thus relatively high detector acceptance. The statistical sensitivity (1$`\sigma `$ level) to $`P_T`$ in this experiment will be about 1.3$`\times 10^4`$ which corresponds to $`\delta `$Im$`(\xi )=7\times 10^4`$. In this experiment sensitivity of $`10^3`$ can be also obtained for $`P_T`$ in $`K_{\mu 2\gamma }`$ decay.

A new approach to measure the T-odd polarization in $`K_{\mu 3}`$ and $`K_{\mu 2\gamma }`$ with a statistical sensitivity to $`P_T`$ at the 1$`\sigma `$ level of about $`10^4`$ using stopped kaons has recently been proposed . The virtue of this experiment is a high resolution measurement of the $`\pi ^0`$ (momentum resolution of $``$ 1–2%) that will allow almost complete suppression of $`K_{\pi 2}`$ decay. Another important detector element is an active muon polarimeter which provides higher sensitivity to the muon polarization and more efficient background suppression than a passive polarimeter by means of complete measurement of the muon track, muon stopping point, and both energy and direction of the positron from muon decay. A calorimeter and an additional highly efficient photon veto system around the polarimeter cover nearly 4$`\pi `$ solid angle. This experiment can be done at the low energy separated kaon beam at JHF .

## 6 Conclusion

The status of measurements of T-violating muon polarization in the decays $`K^+\pi ^0\mu ^+\nu `$ and $`K^+\mu ^+\nu \gamma `$ and future prospects are outlined. These measurements with sensitivity to $`P_T`$ at the level of $`10^310^4`$ could be a good test of non-standard sources of CP violation.

This work was supported by the Russian Foundation for Basic Research Grant No. 99–02–17814.