text:
# The Origin of X-shaped Radio Galaxies: Clues from the Z-symmetric Secondary Lobes

## 1 Introduction

Although the characteristic morphology of powerful (FR II) radio galaxies is a pair of radio lobes containing hotspots straddling the parent elliptical galaxy (Fanaroff & Riley 1974), almost 10% of the weaker FR II radio galaxies have a strikingly different morphology: they possess two misaligned pairs of radio lobes of comparable extent (e.g. Leahy & Parma 1992). While the existence of such X-shaped, also called winged, radio galaxies (RGs) was already recognized three decades ago (e.g. 3C 315, Högbom & Carlson 1974), it is only very recently that they have shot into prominence. This is due to the growing realization that the origin of the X-shaped radio morphology may be a marker of the coalescence of two supermassive black holes (SMBH) previously hosted by a pair of merging galaxies.

Such an interaction can lead to a rapid realignment of the angular momentum, or spin-flip, of the active SMBH, accompanied by emission of gravitational radiation of high intensity and angular momentum (e.g. Rottmann 2001; Zier & Biermann 2001, 2002; Chirvasa 2002; Merritt & Ekers 2002; Biermann et al. 2003). In a related approach, Dennett-Thorpe et al. (2002) have concluded that a rapid jet reorientation could also arise from instabilities in the accretion disk, though they agreed that minor mergers were likely to be better explanations for the reorientations in 3C 223.1 and 3C 403, sources they studied in detail. A somewhat related suggestion was that of Ekers et al. (1978), who noted the possibility of a secular precession of the jets due to a mismatch between their direction and the galaxy axis.

An alternative and long discussed mechanism for the X-shaped morphology is based on the idea that the back-flowing plasma from the radio hotspots can be diverted due to pressure gradients in the external gas (e.g. Leahy & Williams 1984; Worrall, Birkinshaw & Cameron 1995). Arguing strongly for this general picture, Capetti et al. (2002) have recently pointed out that X-shaped radio structures occur preferentially in galaxies of high ellipticity and, furthermore, the secondary lobe pair (or wings) is usually closely aligned with the minor axis of the host galaxy, i.e., towards the steepest pressure gradient of the ambient medium as determined by the galaxy potential. Based on their two-dimensional hydrodynamical simulations (which, however, assumed a reflection symmetry that artificially enhances the numerically observed perpendicular outflow), Capetti et al. (2002) have further argued that the principal driving mechanism for the backflow diversion, appearing as ordered outflows along the galaxy minor axes, is the over-pressure of the radio cocoon, which, aided by buoyancy forces, can conceivably lead to the secondary lobes growing as rapidly as the main lobe pair.

Clearly, a basic difference between the backflow-diversion and spin-flip scenarios is that whereas in the former case both the primary and the secondary lobe pairs are envisioned to form quasi-simultaneously, the creation of the secondary (in the sense of lacking hotspots) lobe pair in the spin-flip scenario occurs prior to the spin-flip event, while the currently active jets (i.e., after the spin-flip) feed the primary lobes, which usually contain hotspots, and are thus classified as FR II sources.

## 2 Rotating ISM and Z-symmetric jet bending

We wish to draw attention to an apparently hitherto unnoticed morphological feature of X-shaped RGs which is very difficult to reconcile with either of the two proposed models mentioned above. Inspection of the high resolution VLA maps of the prominent X-shaped RGs (XRGs) 3C 52 (Leahy & Williams 1984) and NGC 326 (e.g. Murgia et al. 2001) shows that the ridge lines of the two extended secondary lobes are not aligned with each other. The lobes are clearly offset from each other laterally by roughly their widths (Fig. 1), with the inner edges of the secondary lobes aligned with each other and with the galactic nucleus. Thus, instead of extending in diametrically opposite directions from the galactic nucleus, the secondary lobes exhibit an approximately Z-shaped symmetry about the nucleus. Since a rather special aspect angle, in addition to high angular resolution, is a prerequisite for being able to view such an offset, it is quite conceivable that a Z-symmetry of the secondary lobe pair is actually a common feature of XRGs; another possible example is 3C 223.1 (Capetti et al. 2002).

It is not obvious how the lateral offset of the secondary lobes, which gives rise to their Z-symmetry, can arise naturally either in the spin-flip case, or in the backflow-diversion model, particularly when the axes of the primary and secondary lobes are roughly orthogonal to each other, as they are in both of these cases. In a variant of the original backflow-diversion picture (e.g. Leahy & Williams 1984), the Z-symmetry of the secondary lobes could, conceivably, be enforced by the diversion of the backflow by a giant disk of denser material associated with the host galaxy and oriented roughly perpendicular to the primary radio axis (Gopal-Krishna & Wiita 2000). The existence of such superdisks has been inferred in several FR II radio galaxies from the sharp strip-like emission gaps observed between their radio lobes (Gopal-Krishna & Wiita 2000). However, superdisks also seem to provide only a partial explanation for the Z-symmetries. Firstly, it is unclear how a nearly vertical infall of the back-flowing plasma onto the superdisk could lead to its diversion to just one side of the primary lobe axis. Furthermore, this mechanism could not explain what makes the plume-like secondary lobes as long as, or even longer, than the directly powered main lobes. In at least some cases this cannot be due to projection effects; e.g., for NGC 326 the jets are almost certainly close to the plane of the sky (Murgia et al. 2001).

To address these shortcomings, we propose a new model for the XRGs which encompasses an important modification to the spin-flip scenario. Basically, it takes into account the dynamical effect on the jets of the large-scale rotational field, which is naturally set up in the ambient medium, as the captured galaxy, along with its SMBH, spirals in towards the core of the RG. These gas motions can bend the original jets (existing prior to the SMBH coalescence) into a Z-symmetric shape. Eventually, the coalescence of the two SMBHs produces a concomitant spin-flip of the active SMBH; its jets then create a new pair of (essentially unbent primary) radio lobes.

Z-symmetric bending of radio jets/lobes on kiloparsec (or larger) scales is not a rare occurrence among radio galaxies, especially those of the FR I type (e.g. Miley 1980). A likely explanation for such morphology can be given in terms of a rotating ISM which can bend sufficiently ‘soft’ radio jets. A recent study of 21 nearby FR I RG hosts was able to detect significant rotation in the H$`\alpha `$ emitting gas in the nuclear regions of 14 of them, and most of the remainder were essentially face-on (Noel-Storr et al. 2003); hence, significant amounts of rotating gas are very possibly ubiquitous in RG hosts. The rapidly rotating ISM can be associated with the kpc-scale disks (or partial rings) which now have been found around the nuclei of many early-type galaxies; in some cases these disks are able to survive long after the galaxy merger as regular H I structures (e.g. Oosterloo et al. 2002; Hibbard & van Gorkom 1996). Dense clouds containing both H I gas and molecular gas at radial distances of $``$10 kpc from the nucleus have been clearly detected in the nearest radio galaxy, Cen A (Schiminovich et al. 1994; Charmandaris, Combes & van der Hulst 2000). The association of these dense clouds with some of the stellar shells originally found by Malin (1979) and Malin, Quinn & Graham (1983) shows that they are remnants of a merged gas-rich galaxy. Charmandaris et al. (2000) showed that the association of these gaseous features with the stellar shells even at radial distances of many kpc can be understood within the standard picture of shell formation through galactic mergers (e.g. Quinn 1984), if one takes into account that the ISM of the merged galaxy is clumpy, and hence not highly dissipative.

The scenario of jet bending as a result of a jet–shell interaction was originally proposed immediately after the discovery of optical shells (Gopal-Krishna & Chitre 1983) and discussed in detail in the context of Cen A (Gopal-Krishna & Saripalli 1984). This possibility was indirectly supported by numerical simulations of jets being bent by winds in both two-dimensional and three-dimensional simulations (e.g. Loken et al. 1995), and is strongly favored by the recent discoveries of H I and H2 components of some of the stellar shells in Cen A, as mentioned above. The measured radial velocities of the two diametrically opposite molecular clouds straddling the active nucleus differ by 380 km s-1 (Charmandaris et al. 2000). While not all of this is likely due to rotational motion around the nucleus, it does indicate a rotational speed of $``$100 km s-1 for the clouds at a radial distance of $``$15 kpc from the nucleus. The diameter of these clouds is $``$3 kpc, and thus their estimated masses of $`4\times 10^7M_{}`$ imply an average gas density $`4\times 10^2\mathrm{cm}^3`$. The corresponding sideways dynamical pressure acting on the jets, $`p_{\mathrm{dyn}}=\rho _{\mathrm{ISM}}v_{\mathrm{ISM}}^2`$, is thus $`6\times 10^{12}`$ dyne, with $`\rho _{\mathrm{ISM}}`$ the mean mass density of the clouds and $`v_{\mathrm{ISM}}`$ their rotational velocity. Independent estimates of the energy densities in the inner radio lobes, located roughly between 3 and 7 kpc from the galactic center, range from $`19\times 10^{11}`$ erg cm-3 (Gopal-Krishna & Saripalli 1984; Burns, Feigelson & Schreier 1983; Feigelson et al. 1981). In that the energy density in the jets should have declined somewhat by the time they propagate out to the distance of the clearly detected moving shells, the ram pressure the latter could exert is sufficient to bend the jets enough to deflect them into the giant lobes. Three-dimensional numerical simulations of light jets striking massive clouds with sizes several times the jet radius confirm that stable bendings of $`>`$45 are possible (Higgins, O’Brien & Dunlop 1999; Wang, Wiita & Hooda 2000).

For NGC 326, Murgia et al. (2001) determine energy densities in the West wing of $`8\times 10^{13}`$ erg cm-3 and in the East wing of $`3\times 10^{12}`$ erg cm-3 in the regions where they are being bent. They point out that while the primary lobes are in rough equilibrium with respect to the surrounding intracluster medium, which has a pressure of roughly $`5\times 10^{12}`$ dyne cm-2 (Worrall & Birkinshaw 2000), the wings appear underpressured even with respect to the ICM. In the case of NGC 326 no direct evidence is available as yet for the existence of gas clouds within the ISM (though its association with a dumbbell galaxy clearly points to a merger-prone environment, e.g. Colina & de Juan 1995), but if they are present and have properties similar to those in Cen A, then they would easily be able to bend the secondary lobes. For the XRGs 3C 52 and 3C 223.1, evidence for a recent galaxy merger exists in the form of dust disks detected on the HST images (de Koff et al. 1996).

More generally, one can obtain rough constraints on the necessary parameters of the rotating ISM with respect to those of the jets through the Euler equation applied to jet flows (e.g. O’Donoghue, Eilek & Owen 1993)

$$\rho v^2/l_{\mathrm{bend}}\rho _{\mathrm{ISM}}v_{\mathrm{ISM}}^2/l_{\mathrm{pres}},$$
(1)
where $`\rho `$ is the density in the jet, $`v`$ the flow velocity through it, $`l_{\mathrm{bend}}`$ the scale over which the jet bends, and $`l_{\mathrm{pres}}`$ is the length scale over which the ISM applies the pressure to the jet; this last quantity can be no less than the radius of the jet, $`R_j`$1 kpc. Assuming the clouds in Cen A as reasonable for the ISM and that the jet is sub-relativistic and made of ordinary proton-electron plasma (pair plasma jets would be easier to bend), we can normalize quantities as follows: $`l_{b,1}=l_{\mathrm{bend}}/10`$ kpc, $`l_{p,0}=l_{\mathrm{pres}}/1`$ kpc, $`n_{\mathrm{ISM},1}=n_{\mathrm{ISM}}/0.1`$ cm-3, $`v_{\mathrm{ISM},2}=v_{\mathrm{ISM}}/100`$ km s-1. We then have, $`nv^210^4l_{b,1}l_{p,0}^1n_{\mathrm{ISM},1}v_{\mathrm{ISM},2}^2`$, with the particle number density in the jet, $`n`$, in cm-3 and $`v`$ in km s-1. If the jet velocity is semi-relativistic on these scales, i.e., $`v10^5`$ km s-1, we require $`n10^6`$ cm-3 if bending is to be possible; this is a low, but certainly plausible, density. Somewhat higher densities in a bent jet can be accommodated if the jet flow is slower or if the ISM ram pressure is higher; however, if the jet thrust is very high, as is the case for powerful FR II sources, even a clumpy ISM will have little impact on the jets (Higgins et al. 1999; Wang et al. 2000).

## 3 Discussion and Conclusions

As discussed above, $`10^7`$ years before the merger of the two SMBHs, a thick disk or torus-like rotational field on the kpc scale can be expected to be established in the ISM of the RG, roughly along the orbital plane of the captured galaxy’s core. For the interesting case when the infalling black hole with mass $`M_2`$ has a significant mass compared to the active SMBH with mass $`M_1`$ (say $`M_2>0.5M_1`$), the spin vector of the SMBH after the black holes’ merger will be essentially along the orbital angular momentum vector of the captured black hole (Zier & Biermann 2002); but even if $`M_20.05M_1`$, a significant reorientation of the SMBHs spin axis to a direction predominantly along the original orbital angular momentum is generally expected (Merritt & Ekers 2002). Since, prior to the merger, the jets of the RG will typically be oriented at a large angle to the orbital angular momentum vector, they would be subject to the sideways dynamic pressure exerted by the rotating ISM and would, consequently, develop a Z-symmetric distortion unless their kinetic power is quite high. Such distorted radio structures are detected in several nearby galaxies with radio jets, such as M84 (Laing & Bridle 1987), Cen A (Gopal-Krishna & Saripalli, 1984; Schiminovich et al. 1997) and IRAS 04210+0400 (Holloway et al. 1996).

After the merger of the two SMBH, which is estimated to occur on a time scale of $`10^7`$ yr on the pc scale (Zier & Biermann 2001; Biermann et al. 2003), the two jets would be ejected from the merged SMBH along the new spin axis of the SMBH, and hence may face little bending from the ISM, whose rotation axis may be derived from the orbit of the captured galaxy. The rotation axes of the ISM and the merged black hole may be quite similar for cases when the two black hole masses are not grossly unequal. At the same time, the synchrotron plasma back-flowing from each hotspot would expand into the nearest pre-existing, well established (low-density) secondary lobe. This injection of the back-flowing plasma into the (Z-symmetric) secondary lobe pair would prolong their radio visibility, while the pair of the newly created primary lobes continue to move ahead. In common with the standard spin-flip picture, one could see secondary lobes of greater length than the primary lobes, something that is quite implausible in any type of pure back-flow model. Note that the diffusion of the back-flowing plasma from the primary lobes into the pre-existing secondary lobes would be facilitated through the buoyancy forces acting on the plasma. This effect would be most pronounced in the case when the secondary lobes happen to extend roughly along the steepest ISM pressure gradient, i.e., along the minor axis of the active elliptical galaxy (e.g. Wiita 1978), thus explaining the correlation between secondary lobe direction and optical galaxy morphology noted by Capetti et al. (2002).

Thus, to sum up, the scenario sketched here can provide a fairly natural explanation for the main morphological properties of X-shaped RGs (§1; Fig. 1). Simultaneously, it can account for the strong tendency of XRGs to be associated with relatively weak FR II radio sources (e.g. Leahy & Parma 1992; Capetti et al. 2002). This is because, if the lobes created after the SMBH merger are of very low radio luminosity, and thus have a pure FR I morphology, they would advance subsonically, like a plume of synchrotron plasma (e.g. Gopal-Krishna & Wiita 1988, 2001; Bicknell 1995). As soon as these advancing plumes approach the low-density channels associated with the pre-existing secondary lobes, they would be diverted into those lobes, instead of advancing straight ahead, as do the FR II lobes with jet-driven hot spots. Then no large-scale primary lobes would develop and one would only find a Z-symmetric FR I radio source. On the other hand, very powerful FR II sources will traverse the ISM quickly, and only a small amount of cocoon plasma is likely to flow into the remnant lobes from pre-realignment activity. Thus any bright, reactivated regions of such lobes will typically be much smaller than the newly created lobes; such sources are expected to have somewhat broader than usual cocoons near the host galaxy but would not appear as clearly X-shaped, or winged, RGs. Also recall that only a fraction of Z-symmetric XRGs will be oriented suitably that we can observe the offsets of the secondary lobes, so the number of XRGs with Z-symmetries is certainly significantly larger than the number identified so far.

It is also interesting to note that the primary radio lobes of both sources in Fig. 1 exhibit a mild “C-symmetry”. Such a jet bending can be understood in our model as arising from the linear momentum imparted to the radio-loud SMBH by the merged SMBH. Also, just during the merger of the two black holes, the accretion disk and the base of the jet will be destroyed, but will be reestablished a short time later; the consequences of the dip in the radiation field and the realignment of the beamed emission may entail observable effects.

In the model proposed here, the sources evolve along a Z – X morphological sequence. If basically correct, this picture can provide radio signatures of an impending merger of the SMBHs associated with two colliding galaxies. A Z-symmetric radio morphology would often precede the SMBH merger, which would itself be manifested subsequently by the XRG phenomenon. Another important manifestation predicted is the general relativistic emission of gravitational waves during the SMBH merger (e.g. Rottmann 2001; Zier & Biermann 2001; Chirvasa 2002; Merritt & Ekers 2002; Biermann et al. 2003). We finally note that, in addition to accounting for all the major observational attributes of XRGs, our model can be potentially useful for inferring the sense of spin of the merged SMBH, since its spin would normally be dominated by the orbital angular momentum vector of the infalling core of the captured galaxy (e.g. Zier & Biermann 2002) which, in turn, can be inferred from the observed bending of the secondary lobes into a Z-symmetric form. This is an encouraging prospect, since the possibility of also inferring the spin direction of the SMBH from circular polarization measurements at centimeter wavelengths has recently been discussed in the context of the cores of quasars (Ensslin 2003).

G-K thanks Prof. F. Combes for helpful discussions and acknowledges a senior Alexander von-Humboldt fellowship and hospitality at MPIfR. PLB’s work is mainly supported through the AUGER theory and membership grant 05 CU1ERA/3 through DESY/BMBF (Germany). PJW appreciates partial support from RPE funds to PEGA at GSU and hospitality at Princeton University. Thanks are also due to Herr W. Fusshöller for artwork and to Drs. Leahy and Murgia for permission to reproduce their radio maps.

Fig. 1.— VLA maps of two prominent XRGs are shown: 3C 52 (Leahy & Williams 1984, ©RAS) in the upper panel, and NGC 326 (Murgia et al. 2001, ©ESO) in the lower panel, where several of the contours have been omitted to improve clarity. The second image of 3C 52 on the right in the upper panel illustrates our model schematically. The ridge lines of the two secondary lobes are marked with dotted lines. The partial elliptical ring around the nucleus represents the postulated shell-like features discussed in the text, whose direction of rotation is indicated by the arrow.


format: text

text:
# Nuclear spin relaxation probed by a single quantum dot

(June 11, 2003)

## Abstract

We present measurements on nuclear spin relaxation probed by a single quantum dot in a high-mobility electron gas. Current passing through the dot leads to a spin transfer from the electronic to the nuclear spin system. Applying electron spin resonance the transfer mechanism can directly be tuned. Additionally, the dependence of nuclear spin relaxation on the dot gate voltage is observed. We find electron-nuclear relaxation times of the order of 10 minutes.

Introduction– The ever increasing demand for computing power as well as theoretical considerations on the basic notions of information processing info\_is\_physical  have led to the development of the new concept of quantum computing textbook\_on\_computing . Different experimental systems have been suggested performing quantum computational tasks bouwmeester\_poqi . Among the most promising of these are quantum dots review  which can by now be fabricated with great accuracy in a whole variety of circuits enabling not only probing molecular binding mechanisms in coupled dots science\_holleitner , but also the definition of quantum bits pra\_loss ; ieee\_blick .

One of the key questions in quantum information processing is how to efficiently store such quantum bits with a sufficient life time. As suggested by Kane kane  one system for achieving this would be a tunable electron-nuclear spin system, such as a quantum dot coupling to nuclear spins of the embedding crystal matrix. For isolated electron spins trapped in electrostatically defined quantum dots, the theoretical possibilities of realizing qubit operations have already been investigated in great detail pra\_loss . Furthermore, it has been demonstrated that controlled spin transfer between electrons and nuclei is possible in spin polarized two-dimensional nature\_smet  and one-dimensional systems prl\_wald  and can be detected using electron or nuclear spin resonance techniques prl\_dobers\_88 .

In constrast to these earlier works which beautifully demonstrated tuning of the coupling of a two-dimensional electron system (2DES) to the nuclear spin lattice, as well as controlling and manipulating nuclear spin relaxation nature\_smet , we focus on the interaction of electrons confined in a single quantum dot with a much smaller number of nuclei, approaching a mesoscopic regime and strongly localizing the polarization. In addition, we address recent work by Lyanda-Geller et al. lyanda  who consider nuclear spin relaxation (NSR) caused by a quantum dot coupling to the nuclear magnetic moments. The nuclear system’s relaxation time can be several hours, being perfectly suited for phase coherent storage of quantum information. As will be seen below we find according to the predictions of Ref. lyanda  the relaxation time to depend on the single electron tunneling resonance condition of the dot. We have to note that in our experiment we concentrate on a single quantum dot as compared to recently reported measurements by Ono and Tarucha ono02:H245  on a coupled dot.

The main ingredient of our approach is the preparation of a specific quantum dot state, adjacent to a region of spin blockade of transport as discussed earlier rok ; weinmann ; andi . As our measurements in a bi-axial magnet at low fields show, the dot state also possesses a large angular momentum $`L`$. This effect leads to a spin current, continuously flipping nuclear spins and hence transferring and storing the magnetic momentum through the hyperfine interaction. As expected for this case, electron spin resonance strongly enhances the NSR. This part of the experiment is based on earlier work on photon assisted tunneling in quantum dots leo ; robert ; robert\_esr  and is partly inspired by theoretical work of Engel and Loss engel .

Methods– A typical conductance trace characterizing the quantum dot is shown in Fig. 1. The dot measured here is defined electrostatically in the 2DES of an epitaxially grown AlGaAs/GaAs heterostructure: a split gate geometry is written by electron beam lithography on the crystal surface. By negatively charging the gate electrodes, in the 2DES $`120\mathrm{nm}`$ below the surface a quantum dot containing approximately $`85`$ electrons is formed. The data are taken at a bath temperature of $`40\mathrm{mK}`$ and an electron temperature of $`80\mathrm{mK}`$ in a 3He/4He dilution refrigerator system. A similar conductance pattern as in Fig. 1 was obtained in our earlier work on spin blockade in a dot containing about 50 electrons andi . At $`4.2\mathrm{K}`$ the carrier density of the 2DES is $`1.8\times 10^{15}\mathrm{m}^2`$ and the electron mobility is $`75\mathrm{m}^2/\mathrm{Vs}`$. For DC measurements, a source-drain voltage of $`20\mu `$V is provided. The addition energy of the dot is given by $`E_C1.25\mathrm{meV}`$, as indicated by the dotted line in Fig. 1.

Experiment– In the conductance spectrum of Fig. 1, a sequence of three peaks is marked by the letters A, B, C. Peak A displays conventional conductance, whereas peak B is nearly completely blocked at low transport voltage and peak C shows a response smaller than average. In subsequent measurements, the suspended loop antenna visible in the inset of Fig. 1 is emitting microwave radiation onto the sample chip: Fig. 2(a) again displays the three peaks now showing the induced photocurrent under irradiation at 10.01 GHz. It is important to note that prior to taking these data traces the perpendicular magnetic field was ramped from $`B_{}`$ = $`0\mathrm{T}`$ up to $`B_{,\mathrm{max}}0.5\mathrm{T}`$ in $`t_r=11\mathrm{min}`$, maintained at this value for $`t_m=8\mathrm{min}`$, and subsequently reduced to $`B_{}=0\mathrm{T}`$ within $`11\mathrm{min}`$. As seen peak A gives the conventional rectification signal with a forward and backward pumped current weis . Surprisingly, the spin blockade transition at B reveals a backward current only. This can be explained by strongly differing excitation energies of the quantum dot at subsequent electron numbers, consistent with level scrambling causing spin blockade type-II.

The assumption of a certain spin texture gains evidence when focussing on resonance C – which, being located next to the spin blocked peak, can feature a high spin as well: after ramping $`B_{}`$ the relaxation of the current trace requires additionally more than $`10\mathrm{min}`$. Testing the available parameter ranges, we found $`B_{,\mathrm{max}}=40\mathrm{mT}`$, as well as ramp times and a waiting period of $`t_{r/m}=6\mathrm{min}`$ to be sufficient for clearly demonstrating the effect.

This time dependence is attributed to the observation of a slowly decaying nuclear spin polarization, which has been induced during the magnetic field sweep by dynamic polarization processes. Here, the accessibility of transport channels depends on the population of spin states nature\_smet ; prl\_wald . In a quantum dot in an AlGaAs/GaAs-heterostructure with a diameter and height of 125 nm and 10 nm $`\stackrel{~}{N}2.2\times 10^7`$ nuclei are engulfed by the electronic volume. For comparison, a rough estimate gives $`10^8`$$`10^9`$ electrons passing the dot during the magnetic field sweep of $`30\mathrm{min}`$. In addition, a completely polarized nuclear spin population has been shown to give rise to local magnetic fields of up to several Tesla nature\_smet ; paget . Even partial polarization or polarization within a small volume is expected to have a clearly visible effect.

The inset in Fig. 2(a) gives an identical measurement for peak C in a cycled magnetic field parallel to the 2DES – as seen no memory effect is observed. This leads us to the conclusion that orbital effects bound to a particular spin state are responsible for coupling to the nuclear magnetic moments. A pure spin flip would obey Zeeman splitting in a parallel magnetic field as well, and the phenomenon should persist in this case. In an intuitive picture, at peak C the electrons tunneling through the quantum dot can be thought to be passing through a high-$`L`$ state, circulating at the edge and allowing to transfer momentum from the electronic to the nuclear system.

A possible level scenario of the spin flip operation is given in the diagram of Fig. 2(c): as measured, we assume the direct transition probability between the $`N`$ and $`(N+1)`$ electron ground states to be low; single electron tunneling is partly suppressed. An increase in current via the excited $`(N+1)`$ electron state takes place as soon as irradiation enhances the energy available. Relaxation into the ground state via hyperfine coupling to the nuclear spin system comprises a change in spin quantum number by $`\mathrm{\Delta }S=1`$, spin conservation in the hyperfine interaction results in a flip-flop process of electron and nuclear spins prl\_wald . This brings the spin of a nearby nucleus from $`|_\mathrm{n}`$ into the state $`|_\mathrm{n}`$. The dot remains in the $`(N+1)`$ electron ground state until the electron tunnels out via the ground state transition and the cycle restarts. On the timescale given, the spin flip rate required for polarization is consistent with theoretical predictions for a similar quantum dot erlingsson , where the energy mismatch between electronic and nuclear Zeeman splitting, otherwise suppressing this process, is compensated by phonon emission.

However, the relaxation by flip-flop processes is only possible as long as sufficient nuclei with appropriate spin direction are available. Assuming a nonzero polarization, hyperfine relaxation decreases, and the trapping effect described above is deactivated, leading to an increase in current. This gives a possible mechanism of detection of the gradual depolarization after ramping down the magnetic field. Other mechanisms include a shift of electronic levels induced by a remaining effective nuclear magnetic field. The quantum dot operates as partial spin filter and inverter; a weak polarization of the nuclear spins even without supporting microwave radiation is possible, as long as a magnetic field perpendicular to the surface provides an orientation.

Subsequently we want to address the change in nuclear relaxation time in dependence of the quantum dot’s resonance state as Lyanda-Geller et al. investigated in their calculations lyanda : Again we focus on resonance C in a perpendicular field orientation with the field cycling as introduced above.

The main difference now is that relaxation of the photocurrent trace after switching off $`B_{}`$ is not monitored sweeping continuously over the gate voltage range. A first current trace is recorded; then the gate voltage is kept either at SET resonance $`V_g^{\mathrm{res}}`$ or off resonance $`V_g^{\mathrm{off}}`$, as shown schematically in the insets of Fig. 3. $`10\mathrm{min}`$ later, an additional trace of the peak is taken. Obviously, in the case of SET resonance the relaxation slows down considerably. As shown by the authors of Ref. lyanda , a non-negligible spin-orbit interaction andi  in combination with the differing nature of coupling processes in separate gate voltage regimes causes such behaviour.

In analyzing the relaxation process quantitatively we compare the integrated difference of relaxed and excited photocurrent traces and finally normalize it with respect to the relaxed curve. This is defined by a function

$$E[t]\frac{\underset{V_{G1}}{\overset{V_{G2}}{}}𝑑V_G|I(V_G,t)I(V_G,\mathrm{})|}{\underset{V_{G1}}{\overset{V_{G2}}{}}𝑑V_G|I(V_G,\mathrm{})|}.$$
(1)
The characteristic decay time constant of $`E[t]`$ corresponds to the nuclear spin relaxation time $`T_1`$ and typically assumes values of $`\tau 5\mathrm{}12\mathrm{min}`$. In the measurement described above, we find as relaxation times for $`E[t]`$ depending on the gate voltage during waiting $`\tau _{\mathrm{res}}=6.6`$ min and $`\tau _{\mathrm{off}}=3.5`$ min, hence again supporting the theoretical assumptions of Lyanda-Geller et al.

In extending the discussion above we now can apply classical electron spin resonance to tune the nuclear relaxation time. This is performed by again irradiating at $`10.01\mathrm{GHz}`$ and measuring $`E[t]`$ for different values of an additional parallel magnetic field which couples to the spin only. The perpendicular field is sequentially polarizing the nuclear spins through the quantum dot at 200 mT. The maximal amplitude at $`t=0`$, i.e. directly after the external field $`B_{}`$ has been brought to zero, is given by $`E[0]`$ and corresponds to maximal polarization of the nuclear spin system within our interval of observation. $`E[t]`$ then decays exponentially, as can be seen in the exemplary plot of Fig. 4(a).

In Fig. 4(b) at 10.01 GHz we obviously find for a field of $`B_{}=1.7`$ T a clear resonant feature in the NSR time which agrees with the value obtained from $`E_Z=g\mu _BB`$ assuming $`g=0.42`$. Particularly, the life time reduction in resonance supports the level diagram sketched in Fig. 2(c): the electron spin resonance leads to a mixing of the ground and excited states with a spin change of $`\mathrm{\Delta }S=1`$. This it to be considered as bypassing the pumping of nuclear spins through an electron spin transition. As seen we are able to achieve a change of over 50% in NSR time.

Conclusions– Relating to SET blockade regimes in a single quantum dot we find strong coupling of electron and nuclear spins via the hyperfine interaction. This leads to measured nuclear relaxation times exceeding 10 min. In accordance with reference lyanda  we find that NSR is maximal in the regime of Coulomb blockade. Electron spin resonance is applied to broadly vary NSR. As we observe electron-nuclear spin coupling at moderate fields of some 50 mT in conjunction with the tuning mechanisms introduced, we conclude that – although in our case still a large number of nuclei is addressed simultaneously – this will strongly support quantum information processing in solid state systems, being a first step towards quantum state transfer and the long-term storage of quantum spin information.

Acknowledgements– We like to thank J.P. Kotthaus, R. Gross, and R. Jalabert for detailed discussions and A. Kriele and K. Neumaier for expert technical help. We acknowledge financial support by the Deutsche Forschungsgemeinschaft through the Schwerpunkt ’Quanteninformationsverarbeitung’ (Bl/487-2-2) and the Defense Advanced Research Projects Agency (EOARD project: F61775-01-WE037). AKH gratefully acknowledges support by the Studienstiftung des deutschen Volkes.


text:
# Theoretical study on RbCl crystal with Möbius inverse potentials

## 1 Introduction

During the past 60 years the alkali halides have been well studied for their thermodynamic, elastic and structural properties. The Tosi-Fumi potential model2 is usually employed. Among those available models that can correctly describe the alkali halides, the pairwise interionic potentials always include two parts: the long-range Coulomb term and the short-range term. The Coulomb term is of the form $`Z_iZ_j/r_{ij}`$, where $`r_{ij}`$ represents the distance between the $`i`$th and the $`j`$th ions, $`Z_i`$ and $`Z_j`$ represent their effective charges. While there is not a definitive form of the short-range term. Tosi-Fumi model uses the forms as

$$\frac{C_{ij}}{r_{ij}^6}\frac{D_{ij}}{r_{ij}^8}+A_{ij}exp(B_{ij}r_{ij})$$

, which represent dipole-dipole, dipole-quadrupole, and repulsion terms respectively. However, if we have the short-range potential curves, any compatible function forms will be fitted to the potential curves with adaptive parameters. In pervious models2 the parameterization of potentials is usually obtained by empirical fitting which depends on experimental data. These empirical potentials are only applicable with certainty over the range of interionic distances used in the fitting procedure, which may lead to problems if the potential is used in a calculation that accesses distances outside this range. Here we find the way based on the Möbius lattice inversion method to avoid these problems. Using the lattice inversion method we get the short-range potential curves solely from the cohesive energy curves which can be calculated with quantum mechanics. It is to say that our short-range potential curves are derived without any experimental data. This method will be discussed in detail later. Another question is how to define the effective charges of cations and anions. One possible choice is to assign cations and anions with formal charges as Rb+1 and Cl-1. But here we use another way to decide the effective charges which is depicted in part II. We consider nonintegral charges are more reasonable. This paper is organized as follows: First, we introduce our Möbius inverse potential model in detail. Further, some structural and elastic properties of B1-RbCl crystal are calculated and compared with experimental data. Second, we study the high-pressure-induced transition from B1 structure to B2 structure with our model, the transition point is also provid8ed. Finally, we simulate the melting of B1-RbCl crystal with molecular dynamics employing our model and calculate the correct melting temperature with a coexist-phase method. Thus we come to the conclusion that our Möbius inverse potential model is successful in describing the RbCl alkali halide and this lattice inversion technique should have a wider perspective.

## 2 Möbius inverse pairwise interionic potentials

The main idea of Möbius lattice inversion method can be described simply as follows5,6: For a single element crystal, the cohesive energy can be expressed as

$$E(x)=\frac{1}{2}\underset{n=1}{\overset{\mathrm{}}{}}r_0(n)\varphi (b_0(n)x)$$
(1)
where $`x`$ is the nearest-neighbor distance, $`r_0(n)`$ is the $`n`$th neighbor, and $`\varphi (x)`$ is the pair potential. By a self-multiplicative process from $`\{b_0(n)\}`$, the $`\{b(n)\}`$ is formed, a multiplicative closed semi-group. This implies that a lot of virtual lattice points are involved, but the corresponding virtual coordination number is zero. In the $`\{b(n)\}`$, for any two integers m and n, there is a sole integer $`k`$ such that $`b(k)=b(m)b(n)`$. Hence, the equation above can be rewritten as

$$E(x)=\frac{1}{2}\underset{n=1}{\overset{\mathrm{}}{}}r(n)\varphi (b(n)x)$$
(2)
where

$$r(n)=\{\begin{array}{cc}r_0(b_0^1[b(n)]),& b(n)\{b_0(n)\}\\ 0,& b(n)\{b_0(n)\}\end{array}$$
(3)
Then the general equation for the pairwise interatomic potential obtained from Möbius inversion can be expressed as

$$\varphi (x)=2\underset{n=1}{\overset{\mathrm{}}{}}I(n)E(b(n)x)$$
(4)
where I(n) has the characteristics of

$$\underset{b(d)|b(n)}{}I(d)r\left(b^1\left[\frac{b(n)}{b(d)}\right]\right)=\delta _{n1}$$
(5)
Thus we get the pair potential just from the cohesive energy curve. But we encounter some obstacles when we try to get the interionic pair potentials from the B1-RbCl cohesive energy curve. First, we have to know the effective charges of cations and anions so that we can remove the Coulomb energy from the total energy and remain only the short-range terms. Then we use Möbius lattice inversion to obtain the short-range potentials from the so called short-range-energy curve. However, there are still three types of short-range potentials as Rb-Rb, Rb-Cl, Cl-Cl, and it is impossible to find a lattice constructed only with one kind of ion. To solve this problem we build several virtual structures of lattice that may be not real for RbCl crystal. These virtual structures have some similar traits with the real B1-strucure. For example, one of them, the B3 structure has the same sublattice of Rb-Rb and Cl-Cl with the B1 structure. That means the B3 structure contains the same contributions of cation-cation interaction and anion-anion interaction with the B1 structure. When the short-range-energy curve of the B1-structure is subtracted by that of the B3-structure, we clearly get the energy that contains only the contribution of cation-anion interaction and its relationship with lattice constant.

The total energies of B1, B3, T1, and B2 structures are calculated with CASTEP7,8,9 (Cambridge Serial Total Energy Package). The ultra-soft pseudopotentials for rubidium and chlorine ions are adopted and the GGA-PW method is used to cope the exchange-correlation energy. And the k-mesh points over Brillouin zone are generated with parameters $`4\times 4\times 4`$ for the biggest reciprocal space and $`1\times 1\times 1`$ for the smallest one by the Monkhorst-Pack-scheme10 corresponding to lattice constant a. The energy tolerance for SCF convergence is $`2\times 106`$ eV/atom, and the kinetic energy cutoff for plane wave basis set is 260 eV.

To decide the effective charges we process as follows: Since the short-range parts are quickly convergent when the lattice constant increases, the total contribution of energy with the lattice constant larger than 10.0 $`\AA `$ is almost completely from the Coulomb part. Then, by using the Madelung constants of B1 and B3-structure11 we can determine the effective charges of ions from the energy difference between the total energies of B1 and B3-structure RbCl crystals of large lattice constant.

After having known the effective charges we may calculate the Coulomb energies of different structures employing the Ewald summation12 and remove this part of energy from the total cohesive energy. Then we start the lattice inversion from the short-range-energy curve.

For B1-structure

$$E_{SR}^{B_1}(a)=E_{++}^{B_1}(a)+E_{}^{B_1}(a)+E_+^{B_1}(a)+E_i$$
(6)
where ESR means the short-range parts of the total energy, $`E_{++}`$, $`E_{}`$ and $`E_+`$ are the energy contributions of cation-cation, anion-anion and cation-anion respectively, $`E_i`$ refers to the energy of an isolated ion, and a is the lattice constant. All energy terms are averaged to each ion. Further we have

$$E_{++}^{B_1}(a)=\frac{1}{4}\underset{i,j,k0}{}\varphi _{++}\left(\frac{a}{2}\sqrt{(i+k)^2+(i+j)^2+(j+k)^2}\right)$$
(7)
$$E_{}^{B_1}(a)=\frac{1}{4}\underset{i,j,k0}{}\varphi _{}\left(\frac{a}{2}\sqrt{(i+k)^2+(i+j)^2+(j+k)^2}\right)$$
(8)
$$E_+^{B_1}(a)=\frac{1}{2}\underset{i,j,k0}{}\varphi _+\left(\frac{a}{2}\sqrt{(i+k1)^2+(i+j1)^2+(j+k1)^2}\right)$$
(9)
Where $`\varphi _{++}`$, $`\varphi _{}`$, and $`\varphi _+`$ are the short-range interionic potentials of cation-cation, anion-anion and cation-anion respectively.

For B3-structure

$$E_{SR}^{B_3}(a)=E_{++}^{B_3}(a)+E_{}^{B_3}(a)+E_+^{B_3}(a)+E_i$$
(10)
and

$$E_{++}^{B_3}(a)=\frac{1}{4}\underset{i,j,k0}{}\varphi _{++}\left(\frac{a}{2}\sqrt{(i+k)^2+(i+j)^2+(j+k)^2}\right)$$
(11)
$$E_{}^{B_3}(a)=\frac{1}{4}\underset{i,j,k0}{}\varphi _{}\left(\frac{a}{2}\sqrt{(i+k)^2+(i+j)^2+(j+k)^2}\right)$$
(12)
$$E_+^{B_3}(a)=\frac{1}{2}\underset{i,j,k0}{}\varphi _+\left(\frac{a}{2}\sqrt{(i+k\frac{1}{2})^2+(i+j\frac{1}{2})^2+(j+k\frac{1}{2})^2}\right)$$
(13)
As we can see, the difference is just between the cation-anion interactions.

So we have

$$\begin{array}{cc}\hfill \mathrm{\Delta }E_+^{SR}(a)& =E_{SR}^{B_1}(a)E_{SR}^{B_3}(a)\hfill \\ & =E_+^{B_1}(a)E_+^{B_3}(a)\hfill \\ & =\frac{1}{2}\underset{i,j,k0}{}\varphi _+\left(\frac{a}{2}\sqrt{(i+k1)^2+(i+j1)^2+(j+k1)^2}\right)\hfill \\ & \frac{1}{2}\underset{i,j,k0}{}\varphi _+\left(\frac{a}{2}\sqrt{(i+k\frac{1}{2})^2+(i+j\frac{1}{2})^2+(j+k\frac{1}{2})^2}\right)\hfill \end{array}$$
(14)
Note that the isolated-ion energy is also gone.

This equation may be rewritten as

$$\mathrm{\Delta }E_+^{SR}(x)=\frac{1}{2}\underset{n=1}{\overset{\mathrm{}}{}}R_+(n)\mathrm{\Phi }_+[B_+(n)x]$$
(15)
in which we substitute lattice constant a with the nearest cation-anion distance x. Then we follow the way discussed at the beginning of this part to obtain the curve of $`\mathrm{\Phi }_+(x)`$. The derivation of cation-cation and anion-anion short-range potentials is of the same manner. For instance, in order to extract the anion-anion short-range interaction we build a T1-structure lattice. The T1-structure lattice has the same sublattice of Rb-Rb with B1-structure. So the short-range energy difference between those two structures is dedicated by the cation-anion and the anion-anion interactions and we can exclude the cation-anion part since the cation-anion interionic potential is already known. For the cation-cation one we simply use the B2 and B1-structure lattices, extract the cation-cation interaction with the cation-anion and the anion-anion potentials available. The whole process can be illustrated in Fig.1. After all the short-range-potential curves are attained, we use several forms of functions to fit these curves and get the suited parameters. We choose an exponential repulsive function for cation-anion and a Morse-stretch function for anion-anion. We find that among the three short-range potentials the cation-anion one is excessively more important than the other two while the cation-cation one is much smaller even than the anion-anion’s, almost can be neglected. This leads us to ignore the cation-cation short-range interaction for saving calculation time.

So the potentials can be expressed as

$$\mathrm{\Phi }_+(x)=D_+exp\left[\gamma _+\left(1\frac{x}{R_+}\right)\right]+\frac{q_+q_{}}{4\pi ϵ_0x}$$
(16)
$$\mathrm{\Phi }_{}(x)=D_{}\left(\left\{1exp\left[\gamma _{}\left(1\frac{x}{R_{}}\right)\right]\right\}^21\right)+\frac{q_{}q_{}}{4\pi ϵ_0x}$$
(17)
$$\mathrm{\Phi }_{++}(x)=\frac{q_+q_+}{4\pi ϵ_0x}$$
(18)
The potential parameters for RbCl are listed in Table I.

With this potential model we calculate some structural and elastic properties of B1-RbCl crystal at 0K. The results are listed in Table II. Compared with experimental data at room temperature13, the results show a good agreement.

## 3 High-pressure-induced B1-B2 transition

Most alkali halides crystallize in the B1 (NaCl-like) structure under ambient temperature and pressure but turn into the B2 (CsCl-like) structure under a highly external hydrostatic pressure. Since Slater1 first described this phase transition in 1924, it has been considered to be one of the simplest first-order transitions of alkali halides. However, its mechanism still remains uncertain14. If we restrict this transition to a single-step process without intermediate structures15, there are some mechanisms that may be taken into account. One of them is the Buerger mechanism16, according to which pressure contracts the B1 primitive rhombohedral cell along the  axis, leading to the B2 phase. Another one is proposed as the WTM mechanism17 that concerns with the relative displacement of consecutive  planes. The third mechanism18 is closely related to the Buerger one and concerns with the orientational relations in a pressure-induced transition.

In our present work, we do not want to discuss the mechanism so we just select the Buerger mechanism for its simplicity. We try to explain the reason of transition using the energy minimization technique. Here we introduce the Gibbs free energy G=U+PV, to represent the total crystal energy, where U refers to the whole cohesive energy (including the Coulomb part and the short-range parts), P is the external pressure, V is the lattice volume, and PV indicates the contribution of external pressure. We don’t consider the temperature factor, so that all the calculations are under absolute zero.

Due to its too many freedom-degrees, the Gibbs free energy surface is a hypersurface that can not be drawn on a 2-dimension plane. However, we may fix the symmetry of the primitive cell as $`R\overline{3}m`$ , change the lattice constant simultaneously with the rhombohedral angle along the B1-B2 transition path, as described in the Buerger mechanism. Then make the lattice constant as X-coordinate, the rhombohedral angle as Y-coordinate and the Gibbs free energy as the function of both lattice constant and rhombohedral angle. Thus we can draw the Gibbs free energy surface with a 2-dimension expression.

The Gibbs free energy surface at zero pressure is shown in Fig.2 (a). From the scheme we can see at zero pressure the B1 and B2-structure are both local minima which mean stable and obviously the B1-structure has a lower energy position than the B2-structure. When we add an external pressure to the cell, the whole energy surface will rise and the B1 minimum rises faster relatively to the B2 minimum. But the B1 minimum remains lower than the B2 minimum until the external pressure is high enough and then a phase transition may occur. For this reason, we can expect the B1-structure to be a more stable structure than the B2-structure under a external pressure beneath the transition-pressure.

In order to find the transition-point we calculate the Gibbs free energies of relaxed B1 and B2-structure at different external pressures by energy minimization. Both Gibbs free energies increase with the external pressure and they have one crosspoint at about 1.09GPa, beneath this value of pressure, the Gibbs free energy of B1-structure is lower than that of B2-structure, while above this value, the situation is just the opposite, as shown in Fig.3. It indicates that, at an external pressure above 1.09GPa, the B2-structure is more stable than B1, so the transition-point is approximately 1.09GPa. This estimated transition-point accords well with the experimental data about 10kbar in Ref.13.

From the Gibbs free energy surface at the transition pressure, shown in Fig.2 (b), we can see the B1 and B2 minima are of the same depth which means the B1 and B2-structure are of the same stability at this time. However, it is difficult for a B1-structure to turn into a B2-structure spontaneously by energy minimization because there is still an energy barrier between the two minima. With the further increase of external pressure the B1 minimum will become higher and higher. Finally, the B1-structure will turn to a saddle point while the B2-structure remains a minimum and there is clearly a downhill path from B1 to B2, as shown in Fig.2 (c). Then we may achieve the process from B1-B2 using the energy minimization method.

## 4 Molecular dynamic simulation of RbCl melting

To perform our model to the thermal properties of B1-RbCl we employ a MD technique. A detailed description of the molecular dynamics method may be found elsewhere19. In our work, the simulations are performed using the MSI dynamics engine20. The successful runs rely on the size of system (number of particles $`N`$), size of timestep ($`\mathrm{\Delta }t`$), the total running time (total steps of run $`n_{steps}`$), as well as the parameters of the temperature and pressure control methods. After some test runs we find the correct results can be obtained with $`N=512`$, $`\mathrm{\Delta }t=5`$ fs, $`n_{steps}=10000`$. And we choose Hoover method to control the temperature and Andersen method to control the pressure exactly at 0GPa. The NPT (constant N is the number of particles, T is the temperature and P is pressure) ensemble is adopted.

First we simulate the thermal expansion of B1-RbCl below the melting point. The volume-temperature curve is shown in Fig.4. We also approximately calculate the linear coefficient of thermal expansion $`\alpha `$ at different temperatures, listed in Table III. Compared with the experimental data13, the calculated values are reasonable.

However, we encounter a discrepance when we try to decide the melt-point by heating the perfect lattice until it melts. The abrupt change of volume which indicates the solid-liquid transition occurs at the temperature of about 1260K, much higher than the real melting temperature Tm 988K13. And the lattice remains solid at the temperature under which it is expected to have been melted. This over-heat problem has been discussed in some papers21,22,23. It is said that the calculated melt-point with a perfect lattice as the initial configuration will be somewhat larger than the real melt-point, even larger by an amount of the order of 20-30%21. And it is caused by the lack of nucleation sites for the liquid phase as the crystal is heated.

To avoid the over-heat problem and get the correct melt-point we use a coexist-phase lattice as the initial configuration22,23, which means half of the particles are solid and the rest are liquid. This coexist-phase lattice can be obtained in the following manner: First, we build a superlattice of 512 particles (256 Rb+ and 256 Cl- respectively). Then, with half of the particles fixed, a MD run is carried out at a high enough temperature to make sure the movable part can completely melt. Thus the coexist-phase lattice with a common interface of the solid part and the liquid part is obtained, as shown in Fig.6 (a). Using this coexist-phase lattice as the initial configuration, a series of MD runs at different temperatures are performed and the final configurations are saved and analyzed. We find the abrupt change of volume happens at about 995K, very close to the real melting temperature, as shown in Fig.5. From the saved trajectory files we calculate the radial distribution function (RDF) and the mean-square displacement (MSD) of the final configurations at different temperatures. The abrupt changes of RDF and MSD also indicate the occurrence of melting, as shown in Fig.7, Fig.8. Further more, we pick up two final configurations which represent complete-solidification and complete-melting as shown in Fig.6 (b), (c). We can see the final configurations are disparate on two sides of the melt-point even though they have the same initial configurations. For comparison, the V-T curve with a perfect lattice as the initial configuration is also shown in Fig.5. The difference between the two calculated ”melt-point” is about 260K. So we prefer the coexist-phase method as the correct method to calculate the melt-point of RbCl.

The MD simulations above are all carried out at 0 GPa. With an external hydrostatic pressure adding to the superlattice, a more serious over-heat problem will have to be taken into account. Detailed discussion can be found in Ref.23.

Actually, the calculated ”melt-point” with an initial configuration of prefect lattice is not a denotation of melting, but of the mechanical instability of the chosen model. One must be sure not to confuse with these two conceptions.

## 5 Conclusion

Based on the Möbius inverse potential model, we have studied the static structural and elastic properties of B1-RbCl crystal. The calculated value are in good agreement with experimental data. The high-pressure-induced B1-B2 transition of RbCl crystal is also studied. The estimated transition-pressure is about 1.09GPa, consistent with experimental data13. Using the MD technique we have simulated the melting of RbCl crystal at 0GPa and calculated the correct melt-point with a coexist-phase method.

For these applications of the Möbius inverse potentials, we consider it as a reliable model although it is derived just from the cohesive energy curve without any empirical data employed.

However, there are still some defects in our model. First, using the Möbius inversion method can only obtain the pairwise potential, so that we must add a 3-body or more potential when it is needed24. Second, due to the infinite terms of summation as , a quickly convergent E(x) is demanded. That is the reason why we need to remove the Coulomb part from the total cohesive energy while dealing with the ionic crystals.

Despite these flaws, we can see the simplicity and validity of this Möbius lattice inversion method. This method has successfully been used to obtain the interatomic potentials in rare-earth metals and intermetallic compounds25, and now the interionic potentials of alkali halides.

## Acknowledgements

Thanks for financial support from the National Nature Science Foundation of China and the National Advanced Materials Committee of China. Special support from the 973 Project in China, No.G2000067101, is hereby acknowledged.


text:
# 1 Introduction

## 1 Introduction

During the past years many simulations have been performed to investigate the prospects of measuring Higgs boson properties at future Linear Colliders . The main focus was set to Higgs masses $`m_\mathrm{H}`$ below the $`\mathrm{WW}`$-threshold which is the mass region prefered by recent electroweak data.

In high energy $`\mathrm{e}^+\mathrm{e}^{}`$ collisions Higgs bosons can be produced in two dominant production processes: Higgsstrahlung $`\mathrm{e}^+\mathrm{e}^{}\mathrm{HZ}`$ and $`\mathrm{WW}`$-fusion $`\mathrm{e}^+\mathrm{e}^{}\mathrm{H}\nu _\mathrm{e}\overline{\nu _\mathrm{e}}`$, see Fig. 1. For lower collision energies $`\sqrt{s}`$, Higgsstrahlung with $`\sigma _{\mathrm{HZ}}1/s`$ dominates, while $`\mathrm{WW}`$-fusion becomes the major production mode due its $`\sigma _{\mathrm{H}\nu _\mathrm{e}\overline{\nu _\mathrm{e}}}\mathrm{log}s`$ cross-section rise if $`\sqrt{s}`$ is large compared to $`m_\mathrm{H}`$. The cross sections of both processes for the considered range of Higgs masses are plotted in Fig. 2.

Higgs bosons couple to mass and therefore decay in general to the heaviest particles possible. In the Standard Model (SM) and most of its extensions, the total Higgs decay width is expected to be very small for Higgs masses below the $`\mathrm{WW}`$-threshold. Fig. 3 shows the SM prediction. Only if the Higgs width is as large as few $`\mathrm{GeV}`$ can it be determined from the observed Higgs lineshape. This is not possible for smaller widths due to limited detector resolution, but the width can only be determined indirectly via the Higgs couplings .

From the lineshape not only the width, but also the mass and event rate can be determined in a model-independent way. The signal and background processes studied are specified in Sec. 2. Event selection is described in Sec. 3 followed by the methods of estimating detector resolution in Sec. 4. For this, a separation of $`\mathrm{H}\mathrm{WW}`$ and $`\mathrm{H}\mathrm{ZZ}`$ decays is necessary, which can be interpreted as branching fraction measurements assuming that there are no other major decay modes. The note continues with details on the reconstruction of Higgs resonance parameters in Sec. 5. Results are summarized and discussed in Sec. 6.

## 2 Signal and Background

Higgs bosons with Standard Model couplings are studied. The parameter space of interest ranges from $`m_\mathrm{H}=200\mathrm{GeV}`$ to $`320\mathrm{GeV}`$, where both cross section and width are large enough for precision measurements.

SM Higgs bosons in the mass range under study, decay almost exclusively to pairs of massive gauge bosons. The final state of interest therefore is $`\mathrm{e}^+\mathrm{e}^{}\mathrm{H}(\mathrm{Z})\mathrm{WW}/\mathrm{ZZ}(\mathrm{Z})`$. All successive decay modes are listed in Tab. 1.

Approximately one third of the $`\mathrm{HZ}`$-events contain more than one neutrino and thus a precise mass reconstruction is difficult. For the rest, the fully hadronic final state is by far dominant. But also, this is the channel where the largest background contributions are expected (e.g. $`\mathrm{e}^+\mathrm{e}^{}\mathrm{t}\overline{\mathrm{t}}`$). The same is true for the next-to-dominant decay mode (hadronic $`\mathrm{Z}`$-decay plus semi-leptonic decay of the $`\mathrm{W}`$-pair). On the contrary, the gold-plated channel with six leptons in the final state is too rare for precision measurements. Channel 4 with one leptonic $`\mathrm{Z}`$-decay and hadronic $`\mathrm{W}`$\- or $`\mathrm{Z}`$-pair decays is a good compromise between signal rate and background contamination.

Since $`\tau `$-decays always include neutrinos, only $`\mathrm{}=\mathrm{e},\mu `$ are considered to achieve the best mass reconstruction. So, from here on lepton only means electron or muon.

All background processes with two charged leptons plus jets are considered. They can be classified as follows:

* Six fermion proceses, $`\mathrm{e}^+\mathrm{e}^{}2\mathrm{}\mathrm{\hspace{0.33em}4}\mathrm{q}`$, yield events with the same final state as signal events. As will be shown later, this is the dominant class of background processes.
* Four fermion processes including $`\mathrm{ZZ}`$-pair production, $`\mathrm{e}^+\mathrm{e}^{}2\mathrm{}\mathrm{\hspace{0.33em}2}\mathrm{q}`$. First of all, this class of processes is problematic because of huge cross sections. However, event topology differs from signal events.
* Top quark pair production, $`\mathrm{e}^+\mathrm{e}^{}\mathrm{t}\overline{\mathrm{t}}\mathrm{b}\overline{\mathrm{b}}\mathrm{W}^+\mathrm{W}^{}`$. Here, high energetic leptons might not only occur in $`\mathrm{W}`$\- but also in $`\mathrm{b}`$-decays. Therefore, all decays $`\mathrm{W}\mathrm{q}\overline{\mathrm{q}}`$ and $`\mathrm{W}\mathrm{}\nu `$ are considered. Again it is not event topology but large cross section which makes this backgroud possibly dangerous.

Other processes (e.g. $`\mathrm{e}^+\mathrm{e}^{}\mathrm{WW}\mathrm{qq}\mathrm{}\nu `$) are expected to be negligible due to missing isolated leptons, large missing energy or low mass of the hadronic system.

Signal as well as background events are generated using WHiZard 1.22 , except $`\mathrm{t}\overline{\mathrm{t}}`$-events for which PYTHIA 6.2  is used. Both initial state radiation ISR and beamstrahlung  are taken into account. For this analysis, no significant signal over background enhancement is expected for polarized beams, so the possibility of beam polarization is not studied. Cuts on fermion-pair invariant masses $`m_{\mathrm{}\mathrm{}}/m_{\mathrm{qq}}>10\mathrm{GeV}`$ for any lepton-/quark-pair are applied on MC level to save CPU power. These events anyhow are far from the parameter space of interest.

Detector response is simulated using the fast Monte Carlo SIMDET 4  which parameterizes detector performance as described in the TESLA TDR .

## 3 Event Selection

In all events, energy flow objects, which are classified as lepton (electron or muon) are searched for. The most energetic of these objects is combined with any other identified lepton. The pair with invariant mass closest to $`m_\mathrm{Z}`$ is selected as $`\mathrm{Z}\mathrm{}\mathrm{}`$ candidate and removed from the event. All other energy flow objects are forced to four jets by the Durham recombination scheme .

The distributions of the most important variables used for background suppression are displayed in Fig. 4. Each event is required to pass the following cuts:

1. The event must contain at least two energy flow objects classified as electron or muon by the detector reconstruction, $`N_{\mathrm{}}2`$.
2. Both leptons from the $`\mathrm{Z}`$-decay must satisfy $`\left|\mathrm{cos}\theta _{\mathrm{}}\right|<0.99`$, where $`\mathrm{cos}\theta _{\mathrm{}}`$ is the lepton’s polar angle.
3. All jets must satisfy $`\left|\mathrm{cos}\theta _{\mathrm{jet}}\right|<0.95`$.
4. The two lepton invariant mass must be close to the $`\mathrm{Z}`$-mass, $`\left|m_{\mathrm{}\mathrm{}}m_\mathrm{Z}\right|<5\mathrm{GeV}`$. This reduces background events with non-resonant lepton pairs.
5. The sum of the energy of both leptons must be significantly less than the beam energy, $`E_{\mathrm{}\mathrm{}}<225\mathrm{GeV}=0.45\sqrt{s}`$. In events from $`\mathrm{Z}`$-pair production, each $`\mathrm{Z}`$-boson carries half of the event energy, so events of this type are reduced.
6. The hadronic system must be four-jet like, $`y_{34}>10^3`$. Here, $`y_{34}`$ is the separation parameter between three (small $`y_{34}`$) and four (large $`y_{34}`$) jets of the jet finder. This cut reduces most of the remaining four-fermion events with non-resonant leptons still left after the $`m_{\mathrm{}\mathrm{}}`$ cut.

In addition, a kinematic fit with four constraints is applied. The aim is to improve the mass resolution and to group the four jets into two pairs. The constraints are as follows:

1. Conservation of transverse momentum:
$`p_x=0`$, $`p_y=0`$;
2. Conservation of energy and longitudinal momentum allowing for one initial hard photon in $`\pm z`$-direction:
$`(E\sqrt{s})^2(p_z)^2=0`$;
3. Four jets form two pairs of equal mass:
$`m_{1,2}=m_{3,4}`$.

This fit is performed for all three possible assignements of the four jets to two pairs in the fourth constraint. The combination yielding the best fit $`\chi ^2`$ is used. Events with a probability of this $`\chi ^2`$ below $`PROB(\chi ^2)<10^6`$ are rejected.

Tab. 2 shows the overall performance of the event selection. Background suppression is possible to $`S/B1`$ or better depending on the Higgs mass. Events from four fermion processes and $`\mathrm{t}\overline{\mathrm{t}}`$-pair production can be rejected almost completely. Signal efficiency is stable as a function of $`m_\mathrm{H}`$ and lays above $`ϵ_{signal}>50\%`$.

In the following, only three objects are considered per event: A reconstructed $`\mathrm{Z}`$-boson (the two leptons) and two further objects assumed to be either a pair of $`\mathrm{W}`$\- or $`\mathrm{Z}`$-bosons (the jet pairs).

## 4 Separation of $`𝐇\mathbf{}\mathrm{𝐖𝐖}`$ and $`𝐇\mathbf{}\mathrm{𝐙𝐙}`$

Since it is a priori unknown which two of the three bosons originate from the Higgs decay, a distribution is formed which contains all three possible di-boson masses per event. It is expected that the correct pairing will exhibit a mass peak while the two wrong pairings will form a flat combinatorical background. The invariant di-boson mass spectrum is shown in Fig. 7, where the Higgs resonance is clearly visible for all Higgs masses.

In order to determine the resonance parameters ($`𝒎`$, $`𝚪`$, $`𝑵`$) from this distribution, the theoretical Breit-Wigner shape of the resonance has to be convoluted with a properly tuned detector resolution function. The detector resolution is estimated by using MC with zero Higgs width, $`𝚪_𝐇\mathbf{=}\mathrm{𝟎}`$ and the same selection as described before.

It turns out that this detector resolution is different for $`𝐇\mathbf{}\mathrm{𝐖𝐖}`$ and $`𝐇\mathbf{}\mathrm{𝐙𝐙}`$ decays, both of which enter the di-boson mass spectrum with relative fractions

$$𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐖𝐖}}\mathbf{=}\frac{𝑵_{𝐇\mathbf{}\mathrm{𝐖𝐖}}}{𝑵_{𝐇\mathbf{}\mathrm{𝐖𝐖}}\mathbf{+}𝑵_{𝐇\mathbf{}\mathrm{𝐙𝐙}}}\mathrm{𝐚𝐧𝐝}𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathbf{=}\frac{𝑵_{𝐇\mathbf{}\mathrm{𝐙𝐙}}}{𝑵_{𝐇\mathbf{}\mathrm{𝐖𝐖}}\mathbf{+}𝑵_{𝐇\mathbf{}\mathrm{𝐙𝐙}}}$$

respectively, with $`𝑵`$ being the number of events for each channel after selection. The different resolutions arise from the fact that for $`𝐇\mathbf{}\mathrm{𝐙𝐙}`$ the correct di-boson mass partially is an $`\mathbf{}\mathbf{}\mathrm{𝐪𝐪}`$ invariant mass, while for $`𝐇\mathbf{}\mathrm{𝐖𝐖}`$ it is always $`\mathrm{𝐪𝐪}\mathrm{𝐪𝐪}`$. The different expected mass spectra and the parameterizations111 Detector effects are parameterized separately for $`\mathrm{H}\mathrm{WW}`$ and $`\mathrm{H}\mathrm{ZZ}`$ by multi-gaussian functions. The choice is arbitrary and motivated by the good agreement between MC and parameterization. used for convolution are shown in Fig. 5 for $`𝒎_𝐇\mathbf{=}\mathrm{𝟐𝟎𝟎}\mathrm{𝐆𝐞𝐕}`$. Resolutions for the other Higgs masses are similar.

The fractions $`𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐖𝐖}}`$ and $`𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐙𝐙}}`$ are determined from the di-jet mass as obtained from the kinematic fit. An example for $`𝒎_𝐇\mathbf{=}\mathrm{𝟐𝟎𝟎}\mathrm{𝐆𝐞𝐕}`$ is shown in Fig. 6, where two peaks from $`𝐖`$\- and $`𝐙`$-decays respectively are clearly visible. However, the tails are overlapping.

The di-jet mass spectrum is divided by a (in principle arbitrary) mass cut, choosen to be $`𝒎_{𝒋𝒋}\mathbf{=}\mathrm{𝟖𝟔}\mathrm{𝐆𝐞𝐕}`$. The number of events from all event classes ($`𝐇\mathbf{}\mathrm{𝐖𝐖}`$, $`𝐇\mathbf{}\mathrm{𝐙𝐙}`$ and background), $`𝑵_𝒊`$ is broken up in $`𝑵_𝒊^{\mathbf{}}`$ events below and $`𝑵_𝒊^\mathbf{+}`$ events above this cut. The corresponding probabilities are referred to as $`𝑷_𝒊^\mathbf{\pm }\mathbf{=}𝑵_𝒊^\mathbf{\pm }\mathbf{/}𝑵_𝒊`$. Expectations for $`𝑷_𝒊^\mathbf{\pm }`$ and $`𝑵_{𝒃𝒌𝒈𝒓𝒅}`$ are derived from MC, while the total number $`𝑵_{𝒕𝒐𝒕}^\mathbf{\pm }`$ are counted in data.

From this, the relative fractions can be calculated according to:

$`𝑵_{𝒕𝒐𝒕}^\mathbf{+}`$ $`\mathbf{=}`$ $`𝑵_{𝒃𝒌𝒈𝒓𝒅}^\mathbf{+}\mathbf{+}𝑵_{𝐇\mathbf{}\mathrm{𝐖𝐖}}^\mathbf{+}\mathbf{+}𝑵_{𝐇\mathbf{}\mathrm{𝐙𝐙}}^\mathbf{+}`$
$`\mathbf{=}`$ $`𝑵_{𝒃𝒌𝒈𝒓𝒅}^\mathbf{+}\mathbf{+}𝑵_{𝐇\mathbf{}\mathrm{𝐖𝐖}}𝑷_{𝐇\mathbf{}\mathrm{𝐖𝐖}}^\mathbf{+}\mathbf{+}𝑵_{𝐇\mathbf{}\mathrm{𝐙𝐙}}𝑷_{𝐇\mathbf{}\mathrm{𝐙𝐙}}^\mathbf{+}`$
$`\mathbf{=}`$ $`𝑵_{𝒃𝒌𝒈𝒓𝒅}^\mathbf{+}\mathbf{+}\mathbf{\left(}𝑵_{𝐇\mathbf{}\mathrm{𝐖𝐖}}\mathbf{+}𝑵_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathbf{\right)}\mathbf{\left(}𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐖𝐖}}𝑷_{𝐇\mathbf{}\mathrm{𝐖𝐖}}^\mathbf{+}\mathbf{+}𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐙𝐙}}𝑷_{𝐇\mathbf{}\mathrm{𝐙𝐙}}^\mathbf{+}\mathbf{\right)}`$
$`\mathbf{=}`$ $`𝑵_{𝒃𝒌𝒈𝒓𝒅}^\mathbf{+}\mathbf{+}\mathbf{\left(}𝑵_{𝐇\mathbf{}\mathrm{𝐖𝐖}}\mathbf{+}𝑵_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathbf{\right)}\mathbf{\left(}\mathbf{\left(}\mathrm{𝟏}\mathbf{}𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathbf{\right)}𝑷_{𝐇\mathbf{}\mathrm{𝐖𝐖}}^\mathbf{+}\mathbf{+}𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐙𝐙}}𝑷_{𝐇\mathbf{}\mathrm{𝐙𝐙}}^\mathbf{+}\mathbf{\right)}\mathbf{.}`$
With $`𝑵_{𝐇\mathbf{}\mathrm{𝐖𝐖}}\mathbf{+}𝑵_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathbf{=}𝑵_{𝒕𝒐𝒕}\mathbf{}𝑵_{𝒃𝒌𝒈𝒓𝒅}`$ resulting in

$`𝑵_{𝒕𝒐𝒕}^\mathbf{+}`$ $`\mathbf{=}`$ $`𝑵_{𝒃𝒌𝒈𝒓𝒅}^\mathbf{+}\mathbf{+}\mathbf{\left(}𝑵_{𝒕𝒐𝒕}\mathbf{}𝑵_{𝒃𝒌𝒈𝒓𝒅}\mathbf{\right)}\mathbf{\left(}\mathbf{\left(}\mathrm{𝟏}\mathbf{}𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathbf{\right)}𝑷_{𝐇\mathbf{}\mathrm{𝐖𝐖}}^\mathbf{+}\mathbf{+}𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐙𝐙}}𝑷_{𝐇\mathbf{}\mathrm{𝐙𝐙}}^\mathbf{+}\mathbf{\right)}`$
$`\mathbf{}𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐙𝐙}}`$ $`\mathbf{=}`$ $`{\displaystyle \frac{𝑵_{𝒕𝒐𝒕}^\mathbf{+}\mathbf{}𝑵_{𝒃𝒌𝒈𝒓𝒅}^\mathbf{+}}{\mathbf{\left(}𝑵_{𝒕𝒐𝒕}\mathbf{}𝑵_{𝒃𝒌𝒈𝒓𝒅}\mathbf{\right)}\mathbf{\left(}𝑷_{𝐇\mathbf{}\mathrm{𝐙𝐙}}^\mathbf{+}\mathbf{}𝑷_{𝐇\mathbf{}\mathrm{𝐖𝐖}}^\mathbf{+}\mathbf{\right)}}}\mathbf{}{\displaystyle \frac{𝑷_{𝐇\mathbf{}\mathrm{𝐖𝐖}}^\mathbf{+}}{𝑷_{𝐇\mathbf{}\mathrm{𝐙𝐙}}^\mathbf{+}\mathbf{}𝑷_{𝐇\mathbf{}\mathrm{𝐖𝐖}}^\mathbf{+}}}`$
$`\mathrm{𝐚𝐧𝐝}𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐖𝐖}}`$ $`\mathbf{=}`$ $`\mathrm{𝟏}\mathbf{}𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathbf{=}{\displaystyle \frac{𝑵_{𝒕𝒐𝒕}^{\mathbf{}}\mathbf{}𝑵_{𝒃𝒌𝒈𝒓𝒅}^{\mathbf{}}}{\mathbf{\left(}𝑵_{𝒕𝒐𝒕}\mathbf{}𝑵_{𝒃𝒌𝒈𝒓𝒅}\mathbf{\right)}\mathbf{\left(}𝑷_{𝐇\mathbf{}\mathrm{𝐖𝐖}}^{\mathbf{}}\mathbf{}𝑷_{𝐇\mathbf{}\mathrm{𝐙𝐙}}^{\mathbf{}}\mathbf{\right)}}}\mathbf{}{\displaystyle \frac{𝑷_{𝐇\mathbf{}\mathrm{𝐙𝐙}}^{\mathbf{}}}{𝑷_{𝐇\mathbf{}\mathrm{𝐖𝐖}}^{\mathbf{}}\mathbf{}𝑷_{𝐇\mathbf{}\mathrm{𝐙𝐙}}^{\mathbf{}}}}\mathbf{.}`$
Due to the larger background contributions below the cut, the determination of $`𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐙𝐙}}`$ and calculation of $`𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐖𝐖}}\mathbf{=}\mathrm{𝟏}\mathbf{}𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐙𝐙}}`$ is more accurate than the opposite way. Nevertheless the analogue determination of $`𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐖𝐖}}`$ by considering events below the threshold can be used as a cross-check.

The determination of the relative fractions is model independent. In addition, assuming there are only Higgs decays to $`𝐖`$\- or $`𝐙`$-pairs, the corresponding branching rations $`\mathrm{𝐁𝐑}_{𝐇\mathbf{}\mathrm{𝐖𝐖}}`$ and $`\mathrm{𝐁𝐑}_{𝐇\mathbf{}\mathrm{𝐙𝐙}}`$ can be calculated. For the calculation, the selection efficiencies $`\mathit{ϵ}_{𝐇\mathbf{}\mathrm{𝐖𝐖}}`$ and $`\mathit{ϵ}_{𝐇\mathbf{}\mathrm{𝐙𝐙}}`$ are taken from MC.

The number of events selected is a function of cross section, integrated luminosity, selection efficiency, and branching ratios. Consequently, the relative fraction $`𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐙𝐙}}`$ can be expressed as

$`𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐙𝐙}}`$ $`\mathbf{=}`$ $`{\displaystyle \frac{𝝈_{\mathrm{𝐇𝐙}}\mathbf{}𝓛\mathit{ϵ}_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathrm{𝐁𝐑}_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathrm{𝐁𝐑}_{\mathrm{𝐙𝐙𝐙}\mathbf{}\mathrm{𝟐}\mathbf{}\mathbf{\hspace{0.17em}4}𝐪}}{𝝈_{\mathrm{𝐇𝐙}}\mathbf{}𝓛\mathbf{(}\mathit{ϵ}_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathrm{𝐁𝐑}_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathrm{𝐁𝐑}_{\mathrm{𝐙𝐙𝐙}\mathbf{}\mathrm{𝟐}\mathbf{}\mathbf{\hspace{0.17em}4}𝐪}\mathbf{+}\mathit{ϵ}_{𝐇\mathbf{}\mathrm{𝐖𝐖}}\mathrm{𝐁𝐑}_{𝐇\mathbf{}\mathrm{𝐖𝐖}}\mathrm{𝐁𝐑}_{\mathrm{𝐙𝐖𝐖}\mathbf{}\mathrm{𝟐}\mathbf{}\mathbf{\hspace{0.17em}4}𝐪}\mathbf{)}}}`$
$`\mathbf{=}`$ $`{\displaystyle \frac{\mathit{ϵ}_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathrm{𝐁𝐑}_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathrm{𝐁𝐑}_{\mathrm{𝐙𝐙𝐙}\mathbf{}\mathrm{𝟐}\mathbf{}\mathbf{\hspace{0.17em}4}𝐪}}{\mathit{ϵ}_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathrm{𝐁𝐑}_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathrm{𝐁𝐑}_{\mathrm{𝐙𝐙𝐙}\mathbf{}\mathrm{𝟐}\mathbf{}\mathbf{\hspace{0.17em}4}𝐪}\mathbf{+}\mathit{ϵ}_{𝐇\mathbf{}\mathrm{𝐖𝐖}}\mathrm{𝐁𝐑}_{𝐇\mathbf{}\mathrm{𝐖𝐖}}\mathrm{𝐁𝐑}_{\mathrm{𝐙𝐖𝐖}\mathbf{}\mathrm{𝟐}\mathbf{}\mathbf{\hspace{0.17em}4}𝐪}}}\mathbf{.}`$
With $`\mathrm{𝐁𝐑}_{𝐇\mathbf{}\mathrm{𝐖𝐖}}\mathbf{+}\mathrm{𝐁𝐑}_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathbf{=}𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐖𝐖}}\mathbf{+}𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathbf{=}\mathrm{𝟏}`$ and $`\mathrm{𝐁𝐑}_{\mathrm{𝐙𝐙𝐙}\mathbf{}\mathrm{𝟐}\mathbf{}\mathbf{\hspace{0.17em}4}𝐪}\mathbf{=}\mathrm{𝟑}\mathrm{𝐁𝐑}_{\mathrm{𝐙𝐖𝐖}\mathbf{}\mathrm{𝟐}\mathbf{}\mathbf{\hspace{0.17em}4}𝐪}`$ this transforms to

$`\mathrm{𝐁𝐑}_{𝐇\mathbf{}\mathrm{𝐙𝐙}}`$ $`\mathbf{=}`$ $`{\displaystyle \frac{\mathit{ϵ}_{𝐇\mathbf{}\mathrm{𝐖𝐖}}𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐙𝐙}}}{\mathit{ϵ}_{𝐇\mathbf{}\mathrm{𝐖𝐖}}𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐙𝐙}}\mathbf{+}\mathrm{𝟑}\mathit{ϵ}_{𝐇\mathbf{}\mathrm{𝐙𝐙}}𝑹𝑭_{𝐇\mathbf{}\mathrm{𝐖𝐖}}}}\mathbf{.}`$
The factor 3 arises from the threefold ambiguity in $`\mathrm{𝐙𝐙𝐙}\mathbf{}\mathrm{𝟐}\mathbf{}\mathbf{\hspace{0.17em}4}𝐪`$.

Errors for relative fractions and branching ratios are calculated using error propagation. All parameters derived from MC are assumed to be known exactly, so that $`𝚫𝑵_{𝒕𝒐𝒕}^\mathbf{\pm }\mathbf{=}\sqrt{𝑵_{𝒕𝒐𝒕}^\mathbf{\pm }}`$ are the only errors taken into account. Values obtained are listed in Tab. 3.

## 5 Reconstruction of Higgs Resonance Parameters

Finally, the spectrum of the reconstructed di-boson masses is built. Each event yields three entries for the different combinations possible. This spectrum can be described by following parts:

1. The correct combination of di-bosons form a clear peak. This peak can be described as a theoretical Breit-Wigner function convoluted with the detector resolution. The Breit-Wigner parameters $`𝝁`$, $`𝚪`$ and $`𝑵`$ are free parameters of the fit, while the parameters of the detector resolution are fixed from MC.
2. The wrong combinations of di-boson masses form a flat combinatoric background. The shape is parameterized by a step function whose parameters are fixed from the same MC sample as the detector resolution222Here it is assumed that the shape of the combinatorical background does not depend on the Higgs width. while the number of entries is determined in the fit by the free parameter $`𝑵`$ of the Higgs peak Breit-Wigner function.
3. In addition, there is a flat distribution from background events left after the selection. This physical background is parameterized by a similar step function as the combinatorical background. In this case besides the parameters for the shape also the number of entries is fixed by MC expectation333In later experiments, the background parameters can be determined off-peak in data..

Fig. 7 shows the distributions of reconstructed di-boson masses with the parts described and the fitted function. The fit parameters $`𝝁\mathbf{=}𝒎_𝐇`$, $`𝚪\mathbf{=}𝚪_𝐇`$ and $`𝑵\mathbf{=}𝝈\mathbf{\times }\mathrm{𝐁𝐑}\mathbf{\times }\mathit{ϵ}`$ are determined in 100 independent MC experiments, each corresponding to $`\mathbf{}𝓛\mathbf{=}\mathrm{𝟓𝟎𝟎}\mathrm{𝐟𝐛}^\mathbf{}\mathrm{𝟏}`$ of integrated luminosity. Both mean values and spread of the results lay within statistical expectations, mean values for the measurement precision are listed in Tab. 4.

## 6 Summary and Conclusion

We present a method for measuring Higgs mass, width and event rate in a model independent fit from the reconstructed Higgs lineshape at TESLA. The method is restricted to Higgs bosons with widths as large as few $`\mathrm{𝐆𝐞𝐕}`$. Otherwise, precision is spoiled by detector mass resolution which is in the same order. Assuming the Higgs decays to $`𝐖`$\- and $`𝐙`$-boson pairs only, determination of the corresponding branching ratios $`\mathrm{𝐁𝐑}_{𝐇\mathbf{}\mathrm{𝐖𝐖}}`$ and $`\mathrm{𝐁𝐑}_{𝐇\mathbf{}\mathrm{𝐙𝐙}}`$ is possible as well.

The selection is based on reconstructing $`𝐞^\mathbf{+}𝐞^{\mathbf{}}\mathbf{}\mathrm{𝐇𝐙}`$ events with successive $`𝐇\mathbf{}\mathrm{𝐖𝐖}\mathbf{/}\mathrm{𝐙𝐙}`$ decays. Selecting final states with two charged leptons and four jets gives a good handle on background suppression and high event rates. Since identification of $`𝝉`$-leptons is not modelled in the fast detector simulation used, only electrons and muons are considered.

Four jets are paired to two boson candidates by a 4C kinematic fit, two identified leptons form a third boson candidate. The Higgs resonance is reconstructed as di-boson mass. Higgs event rate, mass and width are extracted from the resonance lineshape in a model independent fit. The results of 100 independent MC experiments each corresponding to $`\mathbf{}𝓛\mathbf{=}\mathrm{𝟓𝟎𝟎}\mathrm{𝐟𝐛}^\mathbf{}\mathrm{𝟏}`$ of integrated luminosity lay within statistical expectation. Mean values of the precision achieved are listed in Tab. 4.

Main motivation for this study was to explore a direct method for measuring the total Higgs width $`𝚪_𝐇`$. Before, this has only be studied for LHC experiments . Results obtained in this study are comparable in precision for mass and width of the resonance. No LHC numbers are available for event rates, and branching ratio determination is impossible from the lineshape reconstruction.

Fig. 8 (left) compares the results obtained in this study on Higgs width and mass with previous TESLA studies on lower Higgs masses. For the Higgs width, the indirect determination via the Higgs coupling to $`𝐖`$-bosons, measured in the cross section of $`\mathrm{𝐖𝐖}`$-fusion , is the most precise method studied so far. However, up to now only $`𝐇\mathbf{}𝐛\overline{𝐛}`$ decays have been investigated, so precision breaks down as does the branching ratio $`\mathrm{𝐁𝐑}_{𝐇\mathbf{}𝐛\overline{𝐛}}`$ at $`𝒎_𝐇\stackrel{\mathbf{>}}{\mathbf{}}\mathrm{𝟏𝟓𝟎}\mathrm{𝐆𝐞𝐕}`$. On the other hand, precision for direct width determinations in the Higgs lineshape are limited by the narrow Higgs width below $`𝒎_𝐇\stackrel{\mathbf{<}}{\mathbf{}}\mathrm{𝟐𝟎𝟎}\mathrm{𝐆𝐞𝐕}`$. The gap could be closed by indirect determinations with the analysis of $`𝐇\mathbf{}\mathrm{𝐖𝐖}`$ decays. The hope is, that combination of direct and indirect measurements significantly improves the precision on the Higgs width for high Higgs masses.

Precisions of the direct method alone may be optimized as well. There are many ways to enhance signal event rates by considering more common final states. For instance, one could include $`𝐙\mathbf{}𝝉^\mathbf{+}𝝉^{\mathbf{}}`$ or study $`\mathrm{𝐇𝐙}\mathbf{}\mathrm{𝐪𝐪𝐪𝐪𝐪𝐪}`$ and $`\mathrm{𝐇𝐙}\mathbf{}\mathrm{𝐪𝐪𝐪𝐪}\mathbf{}𝝂`$ final states. But, the effects of larger background contributions and final state neutrinos need dedicated studies.

It is pointed out that this study is optimized for width determination. Results on mass, event rate and branching ratios are welcome spin-offs, but there might be other processes and methods still to be studied which are more appropriate. As an example, the precision on Higgs mass measurements of previous TESLA studies  is compared to results of this study in Fig. 8 (right). As can be seen, precision is about three times better in the dedicated study. The main reason, is selection of more common signal final states and thus higher statistics.

## Acknowledgements

I would like to thank all members of the FLC group at DESY for their support and fruitful discussions on this work. I am especially grateful to Klaus Desch and Rolf-Dieter Heuer for their support and patience -both professional and private- during the last year.


text:
# Ground state correlations in Deep Inelastic Scattering and the Drell-Yan process.

## 1 Introduction

One of the major goals of present day research is to study the structure of the nucleon and other hadrons in terms of the fundamental quark-gluon dynamics. One would like to gain as good an understanding of hadron structure as our understanding of the compositeness of the nucleus in terms of nucleons and their interaction.

In high energy hadronic processes like deep inelastic scattering (DIS), the Drell-Yan process, jet production, etc. the soft and hard subprocesses can be disentangled. This allows one to apply the well established methods of perturbative QCD for the extraction of the information about the non-perturbative quark and gluon properties in a bound state from the experimental data. This way, for instance, the distributions of partons, having different hadron light cone momentum fractions (parton distribution functions), are found grv . The

described method, based on factorization principle, is analogous to plane wave impulse approximation (PWIA) for the quasi-elastic (e,e’p) scattering in nuclear physics. In the theory of nuclei the importance of the effects beyond the PWIA, e.q. photon radiation, initial state interaction (ISI), and final state interaction (FSI) is well understood. Semi-exclusive processes offer an opportunity to study these effects. Cross section measurements, in which energy and momentum of the nucleon can be determined from the final state kinematics, can thus probe nuclear structure via the spectral function.

The neglected in PWIA initial and final state quark interaction effects on the observable hard scattering cross sections has not been studied yet.

The primordial transverse momentum of the quarks in the nucleon has been

considered in some works kt , but the effect of the parton

virtuality on the observed inclusive and semi-exclusive processes

has not been calculated so far.

As we show below, the off-shellness effects have the same order of magnitude as those of the intrinsic transverse momentum. Thus, the consistent treatment of the both off-shellness and non-collinearity is necessary. By properly taking into account the ISI and off-shell kinematics of quarks, we succeeded to simultaneously describe the experimentally measured fully inclusive

(for example, DIS) as well as semi-inclusive (triple-differential cross section of the Drell-Yan process) cross sections very well.

The applied technique and obtained results are presented in the following sections.

## 2 Method

The basic tool in the calculation of hard processes is the factorization into hard and soft physics:

$$d\sigma =f(Q^2,\xi )d\widehat{\sigma }(\xi ).$$

We additionally took into account the initial state interaction via dressing the incoming quark lines with a spectral function and used the generalized factorization:

$$d\sigma =f(Q^2,p_T,\xi )d\widehat{\sigma }(\xi ,m)Sp(m,\mathrm{\Gamma }),$$

where: $`d\widehat{\sigma }(\xi ,m)`$ \- off-shell partonic cross section, $`Sp(m,\mathrm{\Gamma })`$ \- quark spectral function(s), $`f(Q^2,p_T,\xi )`$ \- unintegrated quark distribution, $`\xi `$ \- hadron light cone momentum fraction carried by the struck parton, $`m`$ \- quark virtuality, $`\mathrm{\Gamma }`$ \- quark width.

The hard part, i.e., partonic cross section is calculated using the rules of perturbative quantum chromodynamics (pQCD). We have calculated the pQCD cross section of electron scattering off a virtual quark and the cross section of the annihilation of an off-shell quark-antiquark pair into a pair of dileptons. Both off-shell cross sections turn out to be gauge invariant. So, the modification of the vertex by the Ward identity was not necessary.

The full kinematics was taken into account as well. In case of DIS it reads:

$$\xi =\frac{x}{Q^2}\left(Q^22\stackrel{}{k}_{}\stackrel{}{q}_{}m_i^2\right),$$

Thus, the struck quark’s virtuality and the hadron light cone momentum fraction, carried by this quark, are linearly connected. This is not the case in the Drell-Yan process. For the kinematics of Drell-Yan process in the hadron center of mass system, we obtained the following relations:

$`M_{DY}^2=m_1^2+m_2^2+\xi _1\xi _2P_1^+P_2^{}+{\displaystyle \frac{\left(m_1^2+\stackrel{}{p}_1^2\right)\left(m_2^2+\stackrel{}{p}_2^2\right)}{\xi _1\xi _2P_1^+P_2^{}}}`$
$`x_F={\displaystyle \frac{1}{\sqrt{S}}}\left(\xi _1P_1^+\xi _2P_2^{}{\displaystyle \frac{\left(m_1^2+\stackrel{}{p}_1^2\right)}{\xi _1P_1^+}}+{\displaystyle \frac{\left(m_2^2+\stackrel{}{p}_2^2\right)}{\xi _1P_2^{}}}\right)`$
In the target rest frame, the connection between the observable mass ($`M_{DY}^2`$), Feynman variable ($`x_F`$), and transverse momentum ($`p_T`$) of the lepton pair on one hand side and the partonic variables on the other hand side is simpler. However, factorization in the usual form is not applicable in this system of

reference us .

The following parameterization is commonly used for the unintegrated parton distributions:

$$f(Q^2,p_T,\xi )=f(p_T)q(Q^2,\xi ),$$

where $`f(p_T)`$ \- a Gaussian, $`q(Q^2,\xi )`$ \- conventional parton distribution functions. For the latter, we used the latest parameterizations by Glueck, Reya, Vogt grv .

In our calculations, a Breit-Wigner parameterizations for the quark spectral function was applied. The width was considered constant for a constant hard scale of the process ($`Q^2`$ for DIS and $`M_{DY}^2+p_T^2`$ for Drell-Yan).

## 3 Results

The result of our calculations for DIS for a range of widths as compared to the parton model is shown in figure 1. We found that the effect of the initial state interaction in DIS is large in the region of small Bjorken x and low momentum transfer $`Q^2`$. For the quark width 200 MeV, the cross section deviation reaches as much as 50% for $`Q^2=10`$ GeV2. On the other hand, for the values of $`Q^2`$ well above the resonance region, e. g. 200 GeV2, the effect of the initial quark off-shellness accounts only to at most 10% of the LO cross section.

The found effect of the parton virtuality in DIS is $`Q^2`$-suppressed (figure 2). For the most of the experimentally investigated values of $`Q^2`$, the ambiguity in the parton distribution function parameterizations due to the renormalization scale uncertainty is of the same order as the ISI effect in DIS. Thus, the value of the quark width in the nucleon cannot be extracted from the DIS data. This is the result which was expected by an analogy to nuclear physics, because the DIS cross section is fully inclusive.

In contrast, for such a semi-exclusive observable as the transverse momentum distribution of the Drell-Yan lepton pair, we have found a substantial dependence on both the dispersion of the quark primordial transverse momentum and the spectral function width (figure 3). The LO QCD prediction for this distribution is the $`\delta `$-function around $`0`$, while the experimentally measured distribution is rather broad.

On the figures 5 and 4 an example of our description of the experimental data is presented. In this data set, the mass of the Drell-Yan pair is around $`7`$ GeV and $`0<x_F<0.2`$. The optimal parameters for these values of $`M_{DY}`$ and $`x_F`$ are 500 MeV for the dispersion and 200 MeV for the width. The data are reproduced very well over the two orders of magnitude. The slight underestimation at $`p_T>2.5`$ GeV is caused by the considerable contribution of the gluon Compton scattering process to the measurable cross section at these high $`p_T`$. Note that the convex shape of the

distribution at small $`p_T`$ cannot be described

without the inclusion of the off-shell effects (figure 3). In addition, by other models, neglecting off-shellness, the magnitude of the cross section is not correctly obtained and an additional overall K-factor is used. Our calculations yield not only the experimentally measured form of the cross section but also its amplitude without any K-factor.

## 4 Summary and outlook

We developed a formalism to study the quark and gluon structure of hadrons going further than the well known picture of collinear non-interacting partons and applied it to calculate cross sections of several high-energy processes. In this paper, the deep inelastic scattering and Drell-Yan pair production are considered. We explicitly took into account the quark initial state interaction, missed in the standard perturbative consideration, by dressing the quark lines with spectral functions and using the method of generalized factorization.

There was discovered a substantial contribution of the quark off-shellness to the transverse momentum distribution of high-mass virtual photons produced in high-energy hadron-hadron collisions. The quark width in proton was estimated from comparison to the resent data of the experiment E866 at Fermilab. For the mass of the Drell-Yan pair around $`7`$ GeV and

$`0<x_F<0.2`$, the quark width is 200 MeV. More details about the method and the results can be found in the long write-up by the same authors us .