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# References

Eur. Phys. J. B — rapid communication

A New Universality
for

Random Sequential Deposition of Needles

N.Vandewalle1,2, S.Galam2 and M.Kramer1,3

1 GRASP, Institut de Physique B5, Université de Liège,

B-4000 Liège, Belgium.

2 Laboratoire des Milieux Désordonnés et Hétérogènes,

Tour 13, Case 86, 4 place Jussieu, 75252 Paris Cedex 05, France.

3 2, rue Kockelberg, L-9252 Diekirch, Luxembourg.

PACS: 05.40.+j — 64.60.Ak

Abstract

Percolation and jamming phenomena are investigated for random sequential deposition of rectangular needles on $`d=2`$ square lattices. Associated thresholds $`p_c^{perc}`$ and $`p_c^{jam}`$ are determined for various needle sizes. Their ratios $`p_c^{perc}/p_c^{jam}`$ are found to be a constant $`0.62\pm 0.01`$ for all sizes. In addition the ratio of jamming thresholds for respectively square blocks and needles is also found to be a constant $`0.79\pm 0.01`$. These constants exhibit some universal connexion in the geometry of jamming and percolation for both anisotropic shapes (needles versus square lattices) and isotropic shapes (square blocks on square lattices). A universal empirical law is proposed for all three thresholds as a function of $`a`$.

Percolation phenomena are generic in the study of disordered media like porous materials, alloys, ecosystems, etc… . A percolation transition is based on calculating the probability of occurrence of an infinite connectivity between elements of the random medium as a function of the fraction $`p`$ of constitutive elements. The usually concerned object is the percolating cluster connecting distant borders of the medium. At the critical point $`p_c^{perc}`$, this cluster is very tortuous and is a fractal object. Even though some advances have been made in the understanding of percolation, numerous questions remains unanswered today . Among others, the exact values of many thresholds are still not known though some powerful conjectures have been proposed for a rather large class of lattices .

Beside connectivity properties, another fundamental question related to disordered structures is the construction of randomly packed structures. Among other models, the random deposition also called Random Sequential Adsorption (RSA), leads to a critical phenomenon. Above a critical fraction $`p_c^{jam}`$ of occupied sites, the medium becomes fully saturated. No more object can be inserted in it . At this stage the packing density of (identical) objects filling nearly the whole medium is at maximum.

In this paper, we investigate both percolation and jamming phenomena of non-overlapping anisotropic objects (needles) on strictly $`d=2`$ square lattices, needles having commensurate scales with respect to the lattice spacing. The study of packed anisotropic objects is relevant for geometrical–physical properties of granular media like the electrical properties of metallic needles  or the compaction properties of granules . We will see that both phenomena (percolation and jamming) become highly related to each other independently of the aspect ratio $`a`$ of the needles.

Earlier studies of needles within the percolation framework have been investigated in the overlapping case only and have been introduced for e.g. mimicking the formation of microfractures in a brittle material . The percolation of non-overlapping needles has never been studied to our knowledge. The RSA of needles has only been considered for specific aspect ratio values, e.g. $`a=2`$ on $`d=2`$ lattices , and for off-lattice cases . It seems that the RSA of needles on discrete lattices has not been considered up to now. The RSA of (isotropic) blocks on a square lattice has been numerically investigated by Nakamura  and thereafter confirmed in . We will also compare our work to Nakamura’s result in order to emphasize the effect of anisotropy. Also, an unexpected needle-block relationship will be emphasized in the following!

On the square lattice, touching needles are needles which have at least one cell side in common. Figure 1 illustrates both percolation and jamming clusters for the particular aspect ratio $`a=4`$. The figure presents a $`16\times 16`$ square lattice at $`p_c^{perc}`$ and $`p_c^{jam}`$ for the case of $`4\times 1`$ needles, and a jammed phase for $`4\times 4`$ blocks. In the case of needles, one observes that both transitions take place at quite different values of the fraction $`p`$ of occupied sites. As we will see below, the percolation threshold is “low” implying that the unoccupied sites (holes) can form open and large pores. At the percolation threshold, the needle structure is highly heterogeneous. When the fraction of needles increases, the large pores are filled up to the jamming situation. Near the jamming transition, some short range order appears. Indeed, a close packing of needles oriented in the same direction is observed. Close (oriented) packed needles seem to form blocks of size $`a\times a`$! In order to emphasize this ordering, a typical jamming phase is presented in Figure 2 for $`L=400`$ and for $`a=20`$. Horizontal and vertical orientations of needles are represented in different grey levels. The different colors put into evidence the short range ordering. More precisely, some domains of horizontal or vertical needles are seen.

In the third case illustrated in Figure 1, $`4\times 4`$ blocks are seen in the jamming phase. Large spanning clusters of connected blocks are not formed. One should note that percolation does not occur below the jamming threshold in the case of blocks. However, percolation always takes place before jamming in the case of needles. This makes a big difference between the deposition of anisotropic and isotropic non-overlapping objects on square lattices.

In order to determine the thresholds for both phenomena, numerical simulations have been performed on $`d=2`$ square lattices containing up to $`2000\times 2000`$ sites. Starting from an empty lattice, needles are added sequentially such that $`p`$ increases linearly. The percolation and jamming phenomena are checked until they are found. The first percolation threshold, i.e. when two distant borders are connected, is considered here, in contrast to the second percolation threshold which is obtained when the four borders are connected . The probability $`P_{perc}`$ to find a percolating cluster and the probability $`P_{jam}`$ to find a jamming phase are fitted by the error function

$$P=\frac{1}{\sqrt{2\pi }\mathrm{\Delta }}_{\mathrm{}}^p\mathrm{exp}\left[\frac{1}{2}\left(\frac{p^{}p_c}{\mathrm{\Delta }}\right)^2\right]𝑑p^{}$$
(1)
where $`p_c`$ is the critical point and $`\mathrm{\Delta }`$ is the width of the transition. Our assumption that the distribution of critical points is a Gaussian is sufficient from a practical point of view, though not claimed to be exact . One should also note that the jamming transition is always sharper than the percolation transition, i.e. $`\mathrm{\Delta }_{jam}<\mathrm{\Delta }_{perc}`$. The length $`\mathrm{\Delta }`$ vanishes  as a power of the system size $`L`$. One has

$$\mathrm{\Delta }L^{1/\nu }$$
(2)
where $``$ means asymptotic proportionality. This allows for the measure of the exponent $`\nu `$ for the correlation length $`\xi `$ which diverges at the critical point as $`\xi |p_cp|^\nu `$. The above relationship (2) means that the transition is sharper for larger lattice sizes. As expected, the exponent value has been found to be $`\nu _{perc}=1.35\pm 0.02`$ compatible with the $`\nu _{perc}=4/3`$ value known for $`d=2`$ percolation with isotropic particles. Another exponent value is found for the jamming transition: $`\nu _{jam}=1.0\pm 0.1`$, a value also reported in the work of Nakamura  about the jamming of blocks. Both values $`\nu _{perc}`$ and $`\nu _{jam}`$ have been found to be independent of the aspect ratio $`a`$ of the needles. It seems at first that both critical phenomena are independent of each other since critical exponents and thresholds are different. However, we will see herebelow that a relationship between percolation and jamming thresholds nevertheless exists!

The threshold values are slightly dependent on the system size $`L`$. The following dependence

$$p_c(\mathrm{})p_c(L)L^{1/\nu }$$
(3)
has been established for percolation . The latter relationship allows us to extrapolate the threshold for an infinite system $`L\mathrm{}`$. Table I summarizes some of the extrapolated values of $`p_c`$ for both percolation and jamming phenomena for typical values of $`a`$. When the aspect ratio $`a`$ of the needles increases, both thresholds expectedly decrease. Figure 3 presents both $`p_c^{perc}`$ and $`p_c^{jam}`$ as a function of $`a`$. Curves are guides for the eye.

In order to search for a possible relationship between both thresholds if any, we have calculated the ratio $`p_c^{perc}/p_c^{jam}`$ (see the third column of Table I). Surprisingly, this latter ratio is found to be a constant $`0.62\pm 0.01`$ whatever the aspect ratio value $`a`$! Small deviations from the 0.62 value are only observed for large $`a`$ values; those deviations are certainly due to the particle/lattice finite size. The universal ratio is unexpected and suggests that both critical phenomena are intimately related, although we have found that the critical exponent values are different. In fact, this result indicates that the percolation cluster should be a fundamental cluster (like a skeleton) for the jamming phase!

It should be noted that the scaling properties of the jamming phase are not similar to those of dense systems otherwise the threshold $`p_c^{jam}`$ would be independent of $`a`$. In the case of the jamming transition, a power law behavior

$$p_c^{jam}a^\delta $$
(4)
with an exponent $`\delta 0.20`$ has been proposed for off-lattice RSA of rectangles . These authors  have suggested that the power law (4) indicates that the network of needles is fractal with a dimension $`2\delta `$ at $`p_c^{jam}`$ at scales below $`a`$. Moreover, systematic deviations from Eq.(4) appear for large $`a`$ values. It seems that both thresholds are decaying in a slower fashion than a power of $`a`$ (not shown in Figure 3). An empirical law will be proposed in the following.

Consider now the Nakamura work. The ratio between the thresholds $`p_c^{jam}`$ for blocks and needles seems also to be a universal constant (see the last column of Table I)! This remarkable result suggests that there is also a relationship between needles and blocks for the jamming phase. Of course, we have seen above that close packed needles form clusters which can be seen as blocks of size $`a\times a`$.

Let us interpret our results by considering a coarse grained view of the disordered systems. In a coarse grained view, i.e. at a scale larger than $`a`$, the notion of anisotropy should disappear. Needles of size $`a`$ are replaced by blocks of size $`a\times a`$. The threshold is then expected to be that of classical square objects. Since the notion of anisotropy disappears at larger scales, the fraction of occupied sites $`p^{}`$ in a coarse grained view is larger than the true fraction of occupied sites $`p`$. We propose the equation

$$p=p^{}\left[1\gamma \left(\frac{a1}{a}\right)^2\right]$$
(5)
where $`\gamma `$ is a constant. The factor in the r.h.s. represents the fraction of free sites remaining if two perpendicular needles are touching in any $`a\times a`$ “supersite”. This term represents the loss of information when one looks for the connectivity of the packing in a coarse grained view. This term represents also the jamming phase since no more needles can be added in a “supersite” which contains already 2 perpendicular touching needles. The parameter $`\gamma `$ should depend only on geometrical aspects and should be independent of $`a`$. Using the relationship (5), one expects that both thresholds scale as

$$p_c(a)=C\left[1\gamma \left(\frac{a1}{a}\right)^2\right]$$
(6)
where $`C`$ is a constant. The law (6) fits the data and is illustrated in Figure 4. The agreement is quite remarkable. The coefficient $`\gamma `$ is found: $`\gamma =0.31\pm 0.01`$ in all cases, providing a constant ratio of thresholds. One should note that the Eq.(6) is not valid for $`a=1`$ which is a particular (isotropic needles!) point.

In the Nakamura case (blocks of size $`a`$), one has a loss of information due to block edges. The empirical law of Eq.(6) is found to hold also in that case! This good agreement suggests that our physical arguments are appropriate to the study of packed anisotropic objects.

In summary, we have investigated two phenomena, i.e. percolation and jamming, which have been independently studied up to now. We have found that they are closely related in the case of anisotropic objects (needles). We have interpreted this effect assuming a loss of information in a coarse grained view. Fundamental laws have been obtained theoretically. Finite size and shape effects seem to have been captured in a scaling law of $`(11/a)^2`$ for needles.

Acknowledgements

NV thanks the FNRS for financial support. A critical reading of the manuscript by R.Cloots and M.Ausloos is gratefully acknowledged.

| $`a`$ | needles | | | blocks |  |
| --- | --- | --- | --- | --- | --- |
|  | $`p_c^{perc}`$ | $`p_c^{jam}`$ | $`\frac{p_c^{perc}}{p_c^{jam}}`$ | $`p_c^{jam}`$ | $`\frac{p_c^{jam}(blocks)}{p_c^{jam}(needles)}`$ |
| 2 | 0.562 | 0.906 | 0.621 | 0.749 | 0.827 |
| 3 | 0.528 | 0.847 | 0.623 | 0.681 | 0.804 |
| 4 | 0.504 | 0.811 | 0.622 | 0.646 | 0.797 |
| 5 | 0.490 | 0.787 | 0.623 | 0.628 | 0.798 |
| 6 | 0.479 | 0.770 | 0.622 | 0.620 | 0.805 |
| 8 | 0.474 | 0.757 | 0.626 | 0.603 | 0.797 |
| 10 | 0.467 | 0.741 | 0.630 | 0.593 | 0.800 |

Table I — List of some thresholds $`p_c`$ for both percolation and jamming phenomena for typical values of the needle aspect ratio $`a`$. The ratio $`p_c^{perc}/p_c^{jam}`$ is also given in the fourth column. The Nakamura thresholds for blocks in the jamming phase are given in the fifth column. In that case, $`a`$ represents the block width. The last column gives the ratios for blocks and needles thresholds $`p_c^{jam}`$.

Figure captions

Figure 1 — (a) Percolation cluster of non-overlapping needles of aspect ration $`a=4`$. (b) The largest cluster at the jamming transition.

Figure 2 — Jamming phase for $`a=20`$ needles. The lattice size is $`500\times 500`$. Vertical and horizontal orientations are represented by different grey levels.

Figure 3 — The thresholds $`p_c^{perc}`$ and $`p_c^{jam}`$ as a function of the needle aspect ratio $`a`$. The nakamura results are also illustrated. The curves are only guides for the eye.

Figure 4 — The thresholds $`p_c^{perc}`$ and $`p_c^{jam}`$ as a function of $`(a1)^2/a^2`$. The Nakamura results are also illustrated. The straight lines are fits using Eq.(6).


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# Oscillatory Exchange Coupling and Positive Magnetoresistance in Epitaxial Oxide Heterostructures

## Abstract

Oscillations in the exchange coupling between ferromagnetic $`La_{2/3}Ba_{1/3}MnO_3`$ layers with paramagnetic $`LaNiO_3`$ spacer layer thickness has been observed in epitaxial heterostructures of the two oxides. This behavior is explained within the RKKY model employing an ab initio calculated band structure of $`LaNiO_3`$, taking into account strong electron scattering in the spacer. Antiferromagnetically coupled superlattices exhibit a positive current-in-plane magnetoresistance.

Since the discovery of giant magnetoresistance  and oscillatory interlayer coupling , metallic magnetic multilayers have been the subject of intensive research . A physical picture of the coupling is provided in terms of quantum interference due to confinement of electrons in the nonmagnetic spacers . Ruderman-Kittel-Kasuya-Yosida (RKKY) theory , successfully used to describe the effect, appears to be a limiting case of a more general approach . The prediction that oscillations periods are determined by the extremal spanning vectors of the Fermi surface of the nonmagnetic spacer is now supported by a wealth of experimental data . The phase and magnitude of the coupling oscillations apparently are sensitive to the interface matching of the electron bands for a particular magnetic configuration of the layers .

While these effects have been studied in many simple metal and alloy systems, little progress has been achieved in investigating them in multilayers consisting entirely of compounds . In this Letter we report the first observation of oscillatory coupling in heterostructures fabricated entirely of oxides, thus extending the field to a novel class of materials. The ferromagnetic layer material, barium-doped lanthanum manganese oxide $`La_{2/3}Ba_{1/3}MnO_3`$ belongs to the family of metallic manganese oxides that exhibit very large (colossal) magnetoresistance . Double exchange ferromagnetism  predicts half-metallicity in these compounds, which has been justified by ab initio band structure calculations  as well as confirmed (to a certain degree) experimentally . As a spacer layer material, we have employed $`LaNiO_3`$, which is lattice-matched to $`La_{2/3}Ba_{1/3}MnO_3`$, and is the only rare earth nickelate that is a paramagnetic metal . Its susceptibility is strongly enhanced by electron-electron exchange interactions . In thin film form, it is a better conductor (resistivity of $`50100\mu \mathrm{\Omega }cm`$) than the manganites (resistivity of $`300500\mu \mathrm{\Omega }cm`$). Although advances in oxide film growth permit the fabrication of atomically defined layered structures with nanometer scale periodicity , the very strict control over stoichiometry and deposition conditions required to produce multilayers remains a significant experimental challenge.

In our previous paper  we presented the evidence for antiferromagnetic (AFM) interlayer coupling in this system. Here we demonstrate that the initially AFM coupling becomes ferromagnetic (FM) at larger spacer thicknesses and explain this behavior within the RKKY model.

Superlattices were grown on heated $`SrTiO_3(001)`$ substrates by block-by-block molecular beam epitaxy (MBE)  in the presence of an ozone flux, using previously described procedure . The RHEED patterns observed during the block-by-block deposition, indicated smooth surfaces at the completion of each monolayer throughout the entire process of growth. Characterization by high resolution X-ray diffraction showed that the films were monocrystalline with $`c`$-axis oriented perpendicular to the substrate. Well-defined satellite peaks indicated the sharpness of the interfaces and good superlattice periodicity . Cross-sectional transmission electron microscopy demonstrated the continuity of the layers over macroscopic scales, and notably defect-free structures on atomic length scales.

For a single very thin manganite film encapsulated between two nickelate layers, hysteresis loops with the field applied in various directions in the (001) plane of the film can be described by a biaxial magnetocrystalline anisotropy. This demonstrates that domain-wall pinning is negligible and justifies a model of coherent rotation of the magnetization in the analysis of hysteresis.

Figure 1 shows typical M-H curves for a series of ($`La_{2/3}Ba_{1/3}MnO_3`$ / $`LaNiO_3`$)10 (001) superlattices. The thickness of each manganite layer was fixed at 12 unit cells (u.c.), while that of nickelate varied from 3 u.c. to 10 u.c. . For protection, the structures were encapsulated between two $`50\AA `$-thick nickelate layers.

The magnetic field was directed along the  direction, coinciding with the easy axis of the manganite films. Samples with spacer layers three- and four-unit-cell thick, showed zero remanence and high saturation fields typical of AFM coupling. The spontaneous magnetizations of these samples at low temperatures were less than one percent of saturation, illustrating that all the periods have the same thickness and composition, and that there were no pinholes bridging between layers. However, the shape of the magnetization curves suggests a substantial biquadratic contribution to the interlayer coupling . For thicker spacer structures, hysteresis loops had high remanence and the saturation fields were much lower. The coupling constants were estimated by fitting hysteresis curves with those calculated from a model with coherent rotations .

To estimate the coupling constants of small magnitude anticipated for structures with thicker spacer layers, a series of samples with varied spacer layer thickness $`t`$ were grown in a ”spin-valve”  four-layer geometry: $`La_{2/3}Ba_{1/3}MnO_3`$ 12 u.c. / $`LaNiO_3`$ $`t`$ / $`La_{2/3}Ba_{1/3}MnO_3`$ 12 u.c. / $`La_{1/3}Ca_{2/3}MnO_3`$. In this configuration the magnetization of one manganite layer is free to rotate while the other one is pinned by the 150Å-thick epitaxial layer of the antiferromagnet, $`La_{1/3}Ca_{2/3}MnO_3`$ . Measurements were performed on field-cooled films with a magnetic field applied along the  direction. As an example, a hysteresis loop of a structure with an eight-unit-cell thick spacer is shown in Fig. 2. The inset shows the hysteresis loop corresponding to an unbiased FM layer (”minor” loop). The magnetic coupling between the manganite layers leads to a change of an external field at which the magnetization of the unbiased layer flips. This results in a shift of the minor loop along the field axis, the sign and magnitude of the shift being a quantitative measure of the interlayer coupling. No such displacement was detected for samples with thicker spacers, demonstrating that the magnetic layers are decoupled. For nickelate spacers six-and seven-unit-cell thick single hysteresis loops were observed with the magnetizations of both layers reversing their orientations simultaneously. This is indicative of a strong FM interaction. A lower limit on the strength of the coupling can be set by the difference of the coercive fields of the biased and free FM layers. In agreement with the superlattice data, the hysteresis loop of the structure with a thin (four-unit-cell thick) spacer layer reflected the presence of strong bilinear AFM and biquadratic couplings.

The combined data from both sets of measurements were used to obtain the variation of bilinear coupling strength $`J_1`$ with spacer layer thickness (curve $`a`$ in Fig. 3. As one can see, the initially AFM coupling changes sign before vanishing. The coupling strength is comparable to that found in many conventional systems.

A conventional RKKY model with additional damping caused by strong electron scattering in the nonmagnetic layer has been used to describe the observed variation of the coupling. The topography of the Fermi surface of the nickelate spacer is vital to the description of the exchange coupling. The band structure and density of states of $`LaNiO_3`$ have been computed using the pseudo-potential plane wave approach , and are in good agreement with previous calculations . The Fermi surface of $`LaNiO_3`$ is depicted in Fig. 4$`a`$. For the  direction, there are two apparent extremal spanning vectors associated with long $`T_{LP}=7.2`$ u.c. (Fig. 4$`b`$) and short $`T_{SP}=2.7`$ u.c. (Fig. 4$`c`$) oscillation periods. Due to a much larger radius of curvature of the Fermi surface $`K_F`$ at the long period extremal spanning vector, its contribution is dominant. In addition, short periods are expected to be suppressed by interface roughness. Because of the nested-like feature of the Fermi surface, the asymptotic RKKY formula is not applicable for thin ($`t<K_Fa_0^240`$ u.c.) spacers. Considerations similar to ones used in the case of complete planar nesting  significantly modify the spacer thickness dependence of the coupling strength which is in this case given by: $`J(t)\mathrm{cos}(2\pi t/T_{LP})/t`$, where $`t`$ is the spacer thickness. The comparison with experimental data (curves $`a`$ and $`b`$ in Fig. 3) reveals good agreement in both period and phase. However, the experimentally observed decay rate of the coupling strength is faster than predicted. We argue that strong electron scattering in $`LaNiO_3`$ may account for the oscillation damping of the form of $`\mathrm{exp}(t/\lambda )`$, where $`\lambda `$ is the scattering length of the ”coupling” electrons. An estimate for $`\lambda =3`$ u.c.  obtained from the measured resistivity describes the observed damping reasonably well (see curve $`c`$ in Fig. 3.

Current-in-plane magnetoresistance (MR) measurements were made using a standard four-probe DC technique. Results are shown in Fig. 5 for three superlattices with spacer layer thicknesses of three, four, and six unit cells, respectively. The observed decrease in resistance at large fields originates from the negative MR of the manganite layers. Unlike the case of bulk material and thicker films, substantial negative MR is observed in single ultrathin manganite films well below the Curie temperature . The low-field positive MR is present only in structures that exhibit AFM interlayer coupling. The resistance has a minimum for the AFM configuration, whereas a maximum is seen when the layers become FM aligned. This provides compelling evidence that the phenomenon is associated with the configuration of the magnetizations of adjacent layers. Measurements performed with a field applied at various angles to the direction of current yielded the same result, thus demonstrating the effect is not caused by in-plane MR anisotropy. The positive MR we found is in contrast with the negative magnetoresistance conventionally observed in transition metal multilayers. In latter structures the effect of the positive sign is only observed in systems with spin asymmetries in the electron scattering in successive FM layers .

We speculate that this behavior may be caused by the intrinsic negative MR of the manganite layers. In this model, an indirect exchange interaction affects the transport in the manganites . If one views the superlattice as a parallel resistor network, the low-field positive MR can indeed be achieved if the coupling is AFM with a biquadratic contribution. Alternatively, the effect may originate from the variation of the electronic structure of the system due to the change in the magnetic configuration.

In conclusion, heterostructures consisting of layers of a colossal magnetoresistance material separated by a nonmagnetic metallic oxide spacers have been successfully grown by MBE method. The high quality of the heterostructures allowed us for the first time to study the magnetic interlayer coupling, and demonstrate the oscillatory dependence of the coupling strength on the spacer thickness. Exchange coupling in this exotic system has been described within the RKKY model. The origin of the positive magnetoresistance with a cusp-like feature at small magnetic fields remains unclear at this time.

This work was supported by the NSF through the MRSEC program, Grant No. NSF/DMR-9809364, by the NSF under Grants No. DMR-9731756 and DMR-9812340, and by the ONR under Grant No. N00014-98-1-0098.


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# References

University of California - Davis   UCD-00-10 hep-ph/0004058 April, 2000

Extra Dimension Kaluza-Klein Excitations and Electroweak Symmetry Breaking111To appear in the Proceedings of the 7th International Symposium on Particles, Strings and Cosmology, PASCOS 99.
J.F. Guniona and B. Grzadkowskib
a Davis Institute for High Energy Physics, University of California at Davis,
Davis, CA 95616, USA
b Inst. for Theoretical Physics, Warsaw University, Warsaw, Poland

## Abstract

We review the possibilities that the Kaluza-Klein excitations of graviton states induce electroweak symmetry breaking and that electroweak symmetry breaking could have a large impact on KK phenomenology.

In one popular approach  to extra dimensions with length scales far larger than the inverse Planck mass , ordinary particles are confined on a brane (having three spatial dimensions) with gravity propagating in the bulk. This talk222Presented by J. Gunion summarizes our paper  showing that the KK modes could have a dramatic impact on electroweak symmetry breaking, possibly providing the EWSB mechanism and how, in turn, EWSB could have a large impact on KK phenomenology.

We consider a theory with $`\delta `$ extra dimensions of compactified size $`L`$. In the standard approach , a linearized approximation is employed in which the metric tensor is expanded to first order in $`\kappa =\sqrt{16\pi G_N}`$ about the flat-space limit to obtain an effective Lagrangian and corresponding equations of motion for the KK modes and Standard Model fields on the brane. Focusing on the Higgs sector, there are three key components to the resulting overall Lagrangian. (a) The Higgs Lagrangian, $`_\mathrm{\Phi }`$, containing an arbitrary Higgs potential $`V(\mathrm{\Phi })`$ that for simplicity we take to be a function of a single real Higgs scalar field $`\mathrm{\Phi }`$. The corresponding contribution to the energy momentum tensor is $`T_{\mu \nu }=\eta _{\mu \nu }V(\mathrm{\Phi })`$. (b) We also have the massive KK states, with masses $`m_{\stackrel{}{n}^2}=\frac{4\pi ^2\stackrel{}{n}^2}{L^2}`$, where $`\stackrel{}{n}=(n_1,n_2,\mathrm{},n_\delta )`$, and corresponding mass-term Lagrangian, $`_{\mathrm{mass}}^{\mathrm{KK}}`$. (c) The third key Lagrangian component is $`_{\mathrm{mix}}`$ which contains the coupling between the graviton KK states and the scalar field, which mixing is automatic since gravity couples to $`T_{\mu \nu }`$.

We find that the mixing term can lead to non-zero vacuum expectation values for the Higgs field and the tensor and scalar KK fields in a certain class of models. To see this, one considers the extremum of $`V_{\mathrm{tot}}=V(\mathrm{\Phi })_{\mathrm{mass}}^{\mathrm{KK}}_{\mathrm{mix}}`$. After minimizing with respect to the KK fields and substituting into $`V_{\mathrm{tot}}`$, one finds a result denoted by $`\overline{V}_{\mathrm{tot}}`$: $`\overline{V}_{\mathrm{tot}}=V\overline{D}V^2,`$ where $`V`$ stands for $`V(\mathrm{\Phi })`$ and $`\overline{D}=\kappa ^2\frac{\delta 2}{\delta +2}_{\mathrm{all}\stackrel{}{n}}\frac{1}{m_n^2}`$. The extremum with respect to $`\mathrm{\Phi }`$ is given by $`\frac{\overline{V}_{\mathrm{tot}}}{\mathrm{\Phi }}=\frac{V}{\mathrm{\Phi }}\left[12V\overline{D}\right]=0,`$ with solutions $`V=\frac{1}{2\overline{D}}`$ or $`\frac{V}{\mathrm{\Phi }}=0`$. The 2nd solution corresponds to the usual minimum while the first is of a very unusual nature, as we shall summarize. Whichever extremum is appropriate, we denote the extremum values of $`V`$ and $`\mathrm{\Phi }`$ by $`V_0`$ and $`v`$, respectively. If we compare the values of $`\overline{V}_{\mathrm{tot}}`$ at the two extrema, we find that the $`V=\frac{1}{2\overline{D}}`$ extremum is preferred if $`\overline{D}<0`$. Writing  $`\overline{D}=\frac{2}{M_S^4(\delta 2)}`$, where $`M_S`$ is an ultraviolet cutoff, suggests that $`\overline{D}>0`$. However, the ultraviolet cutoff is the point at which the physics of the string enters. The exact manner in which the divergent sum is regularized is thus uncertain and either sign for $`\overline{D}`$ is possible . (A simple example is $`\zeta `$ regularization for which $`\overline{D}<0`$ if $`2\delta /2`$ is odd.) Thus, we consider $`\overline{D}`$ to simply be a parameter determined by the detailed physics at the string scale.

Given a definite minimum, we must consider an appropriate quantum state expansion. To this end, we first note that after substituting the vacuum expectation values for the KK fields into $`V_{\mathrm{tot}}`$, one finds that the derivative terms for $`\mathrm{\Phi }`$ receive contributions both from $`_\mathrm{\Phi }`$ and from $`_{\mathrm{mix}}`$ and take the form $`_\mathrm{\Phi }+_{\mathrm{mix}}\left(1\overline{D}V_0\right)\frac{1}{2}^\rho \mathrm{\Phi }_\rho \mathrm{\Phi },`$ so that, for the $`V_0=\frac{1}{2\overline{D}}`$ minimum, half of the usual $`_\mathrm{\Phi }^{\mathrm{kin}}`$ derivative term is canceled by $`_{\mathrm{mix}}`$ and we must rescale $`\mathrm{\Phi }`$ in order to have canonical normalization for its kinetic energy term. We write $`\mathrm{\Phi }=\widehat{\mathrm{\Phi }}\left(1\overline{D}V_0\right)^{1/2}.`$ The next step is to expand $`V_{\mathrm{tot}}=V(\mathrm{\Phi })_{\mathrm{mass}}^{\mathrm{KK}}_{\mathrm{mix}}`$ about the extremum. The quantum excitation for $`\widehat{\mathrm{\Phi }}`$ is denoted by $`s`$. The important KK states in the expansion of the spin-0 part of the gravitational field are the non-zero ‘trace’ components with quantum excitations denoted $`s_\stackrel{}{n}`$. The excitations of the tensor parts of the gravitational KK modes do not mix with these fields and need not be considered. The resulting form for $`V_{\mathrm{tot}}`$ contains terms proportional to $`s_\stackrel{}{n}^2`$, $`s^2`$, and possibly (see below) $`s_\stackrel{}{n}s`$ (all $`\stackrel{}{n}`$).

The physics at the two different extrema are quite different. If $`\frac{V}{\widehat{\mathrm{\Phi }}}=0`$, the usual type of minimum, one finds that there is no tree-level mixing between the $`s_\stackrel{}{n}`$ and $`s`$. (This is true even at the loop level.) The Higgs and KK modes remain in separate sectors. The case of $`V_0=\frac{1}{2\overline{D}}`$ is more subtle. The mass terms for the quantum fluctuations are of the form $`V_{\mathrm{tot}}\frac{1}{4}_\stackrel{}{n}\left[m_\stackrel{}{n}^2(s_\stackrel{}{n})^2+2ϵs_\stackrel{}{n}s\right],`$ where $`ϵ2\sqrt{2}\kappa \left[\frac{2(\delta 1)}{3(\delta +2)}\right]^{1/2}\left(\frac{V}{\widehat{\mathrm{\Phi }}}\right)_{\widehat{\mathrm{\Phi }}=\widehat{v}}.`$ We then diagonalize $`V_{\mathrm{tot}}`$. This is most easily done for $`\delta 4`$, for which the off-diagonal entries in the mass matrix are always small compared to the diagonal entries. Even more importantly, the upper cutoff in $`m_\stackrel{}{n}^2`$ to which we sum and which dominates the relevant summations is much larger than $`ϵ`$. Thus, for the relevant matrix entries, the $`s_\stackrel{}{n}`$ KK states mix slightly with $`s`$ with a mixing angle $`\theta _\stackrel{}{n}ϵ\frac{1}{m_\stackrel{}{n}^2}`$. The physical eigenstate, $`s_{\mathrm{phys}}`$, corresponding to the original $`s`$ ends up with mass given by $`m_{s_{\mathrm{phys}}}^2\frac{ϵ^2}{2}_\stackrel{}{n}\frac{1}{m_\stackrel{}{n}^2}\frac{8}{3}\overline{D}\frac{\delta 1}{\delta 2}\left(\frac{V}{\widehat{\mathrm{\Phi }}}\right)_{\widehat{\mathrm{\Phi }}=\widehat{v}}^2`$. We note that the $`\overline{D}<0`$ requirement, needed to ensure that we are expanding about a local minimum that is deeper than the standard minimum, is also that which implies a positive mass-squared for $`s_{\mathrm{phys}}`$. In other words, mixing of $`s`$ with the full tower of KK states and whatever physics is present at the string scale to cutoff the ultraviolet divergence of $`_\stackrel{}{n}\frac{1}{m_\stackrel{}{n}^2}`$ is critical to obtaining $`m_{s_{\mathrm{phys}}}^2>0`$.

It is very significant that the $`\overline{D}<0`$ minimum can yield nonzero $`v`$ at the minimum even if $`V(\mathrm{\Phi })`$ itself does not have a minimum with $`\mathrm{\Phi }0`$. In particular, $`V(\mathrm{\Phi })=\frac{1}{2}m^2\mathrm{\Phi }^2+\mathrm{\Xi }`$ is entirely satisfactory, provided $`V_0=\frac{1}{2}m^2v^2+\mathrm{\Xi }=\frac{1}{2\overline{D}}<0`$, where $`v=\sqrt{2}\widehat{v}`$. For this form of $`V(\mathrm{\Phi })`$ we have $`m_{s_{\mathrm{phys}}}^2=\frac{32}{3}\overline{D}\frac{\delta 1}{\delta 2}m^4\widehat{v}^2.`$ For natural choices of $`m`$, to achieve $`V_0=\frac{1}{2\overline{D}}`$ it is necessary that $`\mathrm{\Xi }`$ be negative with absolute magnitude of order $`M_S^4`$, a seemingly natural possibility.

Let us now turn to vector boson mass generation. There are two contributions; one coming from $`_{\mathrm{mix}}`$ and the other from the standard $`_\mathrm{\Phi }^{\mathrm{kin}}`$ kinetic energy portion of the scalar Lagrangian. After substituting the vacuum expectation values for the KK fields into $`_{\mathrm{mix}}`$ and rescaling the $`\mathrm{\Phi }`$ fields as described earlier, one finds

$$_{\mathrm{mix}}+_\mathrm{\Phi }^{\mathrm{kin}}\frac{1}{4}g^2(\widehat{v}+s)^2W_\rho ^+W^\rho +\frac{1}{8}\left(g^2+g^{\mathrm{\hspace{0.17em}2}}\right)(\widehat{v}+s)^2Z_\rho Z^\rho .$$
(1)
At this point, it is important to note that the $`W`$ and $`Z`$ fields themselves do not need to be rescaled in order to have canonical normalization. This is because, for any given $`V_0`$, $`_{\mathrm{mix}}=\frac{1}{2}\overline{D}V_0T_\mu ^\mu `$ and the $`F^{\rho \sigma }F_{\rho \sigma }`$ kinetic energy part of the vector field contribution to the full $`T_\mu ^\mu `$ is zero. Thus, we can proceed to read off masses from Eq. (1), from which it is obvious that one obtains the usual results for the $`W`$ and $`Z`$ masses. As for the couplings of $`WW`$ and $`ZZ`$ to $`s_{\mathrm{phys}}`$, Eq. (1) shows that $`s`$ has the standard couplings. For $`\overline{D}<0`$, we rotate to $`s_{\mathrm{phys}}`$, and find a small correction to this coupling of order $`gm_W(\widehat{v}^2m^2/M_S^4)`$. This, and similar small corrections due to the small rotation from $`s`$ to $`s_{\mathrm{phys}}`$, will be neglected in the following discussion.

The fermion sector yields a surprise. First, examination of the kinetic energy terms shows that we must rescale to $`\widehat{\psi }=\left(1\frac{3}{2}\overline{D}V_0\right)^{1/2}\psi .`$ As regards the Yukawa coupling, for which we use the notation $`_\psi f_\mathrm{Y}\overline{\psi }\psi \mathrm{\Phi }`$, after rescaling both $`\mathrm{\Phi }`$ and $`\psi `$ one finds $`_\psi +_{\mathrm{mix}}\left(12\overline{D}V_0\right)\left(1\frac{3}{2}\overline{D}V_0\right)^1\left(1\overline{D}V_0\right)^{1/2}f_\mathrm{Y}\overline{\widehat{\psi }}\widehat{\psi }\widehat{\mathrm{\Phi }},`$ where the $`(12\overline{D}V_0)`$ arises even before rescaling as a result of combining $`_\psi `$ and $`_{\mathrm{mix}}`$. If $`12\overline{D}V_00`$, then this simply amounts to a redefinition of the Yukawa coupling strength $`f_\mathrm{Y}`$, which does not affect the standard relation between the $`s\widehat{\psi }\overline{\widehat{\psi }}`$ coupling and the mass $`m_{\widehat{\psi }}`$ induced by $`\widehat{v}`$. However, for the $`\overline{D}<0`$ minimum, $`12\overline{D}V_0=0`$ and it appears that the Yukawa interaction is automatically zeroed (at tree level).

We next wish to point out that the basic gauge-theory interaction strengths are not altered by the rescaling required when $`V_00`$. For example, consider the interaction of the fermionic $`\psi `$ field with a vector field. After the rescaling, $`_\psi +_{\mathrm{mix}}\overline{\widehat{\psi }}i\gamma ^\rho D_\rho \widehat{\psi }`$, where $`D_\rho `$ is the usual gauge covariant derivative, is of canonical form. This, in combination with the fact that there is no rescaling for the vector fields contained in $`D_\rho `$ implies that the $`W\widehat{\psi }\overline{\widehat{\psi }}`$ and $`Z\widehat{\psi }\overline{\widehat{\psi }}`$ couplings are the same as always. The same remarks apply also to the interactions of the Higgs fields with the vector fields. Indeed, after rescaling, the Higgs kinetic energy terms have a canonical normalization; by making the derivatives covariant $`_\mathrm{\Phi }+_{\mathrm{mix}}\frac{1}{2}(D_\rho \widehat{\mathrm{\Phi }})(D^\rho \widehat{\mathrm{\Phi }})`$, which (when we expand $`\widehat{\mathrm{\Phi }}=\widehat{v}+s`$) leads to Eq. (1) and, thence, standard gauge couplings for $`s`$. Clearly, the gauge structure of the theory is being preserved precisely because the vector fields do not require rescaling.

If $`\overline{D}>0`$, then electroweak symmetry breaking is only possible if $`V`$ itself has a minimum for non-zero $`\mathrm{\Phi }`$. A typical form is $`V=\lambda (\mathrm{\Phi }^2v^2)^2+\mathrm{\Xi }`$, leading to $`V_0=\mathrm{\Xi }`$. In this case, it is important to realize that the Higgs self interactions induced by such a potential will not be related in the usual way to the Higgs mass if $`V_00`$ and the Higgs fields are rescaled.

An important question is how to resolve $`V_00`$ (required to be of order $`M_S^4`$ in magnitude if $`\overline{D}<0`$ and most naturally of this magnitude even if $`\overline{D}>0`$) with the known fact that the vacuum energy on the brane (i.e in our world of three spatial dimensions) is very small. We first note that adding an explicit cosmological constant that exists only on the brane is simply equivalent to shifting the value of the constant $`\mathrm{\Xi }`$ as already included in the Higgs potential. Possible solutions to the problem thus require introducing a nearby brane or other source of bulk cosmological constant that cancels $`V_0`$ on our brane. For the natural magnitude of $`|V_0|M_S^4`$ (as certainly required for $`\overline{D}<0`$), the cancellation between $`V_0`$ and the cosmological constant coming from the bulk must be essentially exact. However, we do not regard this as being unreasonable given that all these quantities will be determined by the ultimate string theory which might well have such an exact cancellation built in by means of symmetry or dynamics. An unresolved question is whether the bulk physics can be introduced in such a way as to have minimal impact on the linearized quantum gravity mode expansion employed in our treatment.

There are some very important phenomenological implications of our results. First, consider the popular KK phenomenology. We have argued that $`V_00`$ is possible even if $`\overline{D}>0`$, and obviously it is required if $`\overline{D}<0`$. If $`V_00`$, then the KK phenomenology given in the literature will be altered. The crucial point is that if $`V_00`$ then the Higgs scalar fields and the fermionic fields must be rescaled to achieve canonical normalization. In addition, in the $`V_0=\frac{1}{2\overline{D}}`$ minimum with $`V/\mathrm{\Phi }0`$ there will be Higgs-KK mixing. Both effects will modify the KK couplings to the physical states.333However, the KK-mode induced mixing of $`s_\stackrel{}{n}`$ with $`s`$, present at tree-level if $`\overline{D}<0`$, does not lead to experimentally significant modifications because of the small size of the mixing angles $`\theta _\stackrel{}{n}\frac{ϵ}{m_\stackrel{}{n}^2}`$ given that $`ϵ\kappa `$. It is only if one performs experiments at energies of order the cutoff scale $`M_S`$ that the cumulative effects of these small mixings might become significant. We have already noted that the vector fields are not rescaled, implying that vector-vector-KK interactions are not altered if $`V_00`$. In the fermion case, the Feynman rules  for fermion-antifermion-KK interactions will be modified by a factor of $`(1\frac{3}{2}\overline{D}V_0)^1`$. For the $`V_0=\frac{1}{2\overline{D}}`$ minimum, the coupling strengths of the KK modes to $`\widehat{\psi }\overline{\widehat{\psi }}`$ are then obtained by multiplying the Feynman rules by a factor of 4. In the Higgs field case, the Feynman rules  for KK mode coupling to two Higgs fields must be multiplied by $`(1\overline{D}V_0)^1`$, which is a factor of 2 for the $`V_0=\frac{1}{2\overline{D}}`$ minimum. A sampling of the consequences are the following. (A) The effective contact interaction generated by virtual KK exchanges is multiplied by a factor of 16 for 4-fermion interactions and by a factor of 4 in the case of vector-vector-fermion-fermion interactions. This means that the experimental constraints on $`M_S`$ will be increased by a factor of 2 ($`\sqrt{2}`$) in the respective cases. (B) The amplitude for radiating a KK excitation from a fermion (vector boson) is increased by a factor of 4 (2). This means that the upper bound on $`M_S`$ extracted from experimental limits on KK radiation must be re-evaluated.

The modifications to Higgs phenomenology are also dramatic in the case of the $`\overline{D}<0`$ minimum. Although the couplings of the physical Higgs boson, $`s_{\mathrm{phys}}`$, to vector bosons are essentially the same as in the Standard Model, $`s_{\mathrm{phys}}`$ has no fermionic couplings at tree level. Its primary Standard Model decay modes will then be to $`WW^{()}`$ and $`ZZ^{()}`$ at higher masses ($`m_{s_{\mathrm{phys}}}>m_W`$ or so) with $`s_{\mathrm{phys}}\gamma \gamma `$ decays being very important at low mass. Further, (invisible) decays into two KK $`s_\stackrel{}{n}`$ excitations can be substantial (perhaps even dominant).

To summarize, we have found that mixing between the Higgs sector and the KK modes could provide a source for electroweak symmetry breaking even in the absence of tree-level Higgs self interactions. The proposed mechanism arises automatically if the KK mode sum $`_\stackrel{}{n}\frac{\kappa ^2}{m_\stackrel{}{n}^2}\overline{D}`$ is cutoff at the string scale in such a way that $`\overline{D}<0`$. Indeed, electroweak symmetry breaking occurs when $`\overline{D}<0`$ whatever the value of the actual string cutoff scale, $`M_S|\overline{D}|^{1/4}`$, so long as $`M_S`$ is sufficiently below $`M_{\mathrm{Pl}}`$ that the effective theory we employ can be defined. Even if the KK modes are not responsible for electroweak symmetry breaking, the phenomenology of the contact interactions and missing energy processes which they mediate could be greatly modified if the Higgs potential vacuum expectation value is of order $`M_S^4`$, as is entirely possible and perhaps even natural in the string theory context. Finally, Higgs phenomenology is very substantially modified in the case of the $`\overline{D}<0`$ minimum.

Acknowledgements

This work was supported in part by the U.S. Department of Energy, the U.C. Davis Institute for High Energy Physics, the State Committee for Scientific Research (Poland) grant No. 2 P03B 014 14 and the Maria Sklodowska-Curie Joint Fund II (Poland-USA) grant No. MEN/NSF-96-252.


text:
# Parameters estimation in quantum optics

## I Introduction

In order to gain information about a physical quantity one should, in principle, measure the corresponding quantum observable. In cases when the measurement can be directly implemented the statistics of the outcomes is governed (in ideal conditions, i.e. neglecting thermal, mechanical or other sources of classical noise) only by the intrinsic fluctuations of the observable, namely by the quantum nature of the system under investigation. In practice, however, it is most likely that the desired observable does not correspond to a feasible measurement scheme, or the physical quantity does not correspond to any observable at all. In such case one has to infer the value of the quantity of interest from the measurement of a different observable, or generally of a set of observables. In this situation, even in ideal conditions, the indirect parameter estimation gives an additional uncertainty for the estimated value, and the quantum estimation theory  provides a general framework to optimize the inference procedure.

In the recent years, the indirect reconstruction of observables and quantum states has received much attention. Among the many reconstruction techniques, the most successful is quantum homodyne tomography , which, indeed, is the only method which has been experimentally implemented . Quantum tomography provides the complete characterization of the state, i.e. the reconstruction of any quantity of interest by simple averages over experimental data. In many cases, however, one may be interested not in the complete characterization of the state, but only in some specific feature, like the phase or the amplitude of the field. Moreover, one can address the problem of characterizing an optical device, rather than a quantum state, like measuring the coupling constant of an active medium or the quantum efficiency of a photodetector. In all these cases, the desired parameter does not correspond to a measurable observable, and contains only a partial information about the quantum state of light involved in the process. Our goal is to link the estimation of such parameters with the results from feasible measurement schemes, as homodyne, heterodyne or direct detection, and to make the estimation procedure the most efficient.

Among all possible procedures for parameter estimation, the maximum-likelihood (ML) method is, in the sense discussed below, the most general, and widely usable in practice. The ML procedure answers to the following question: which values of the parameters are most likely to produce the results which we actually observe in the measurement ? This statement can be quantified, and the resulting procedure is the ML estimation of the parameters.

Recently, the ML principle has been applied to the reconstruction of the whole state of a generic quantum system . In that case the parameters of interest are the matrix elements of the density operator in a suitable representation. Bayesian and ML approaches have been also applied in neutron interferometry .

In this paper, we focus our attention on the determination of specific parameters which are relevant in quantum optics, and analyze their ML estimation procedure in some details.

In the next Section we briefly review the ML estimation procedure as well as the method to evaluate its precision. In Section III we consider the estimation of the parameters of a Gaussian state and of the coupling constants of a generic quadratic single-mode Hamiltonian. As we will show, the two estimation problems are closely related, and ML principle leads to a fully general solution. In Section IV we study different schemes of phase estimation, whereas in Section V the ML principle is applied to the estimation of the quantum efficiency of both linear and avalanche photodetectors. Section VI closes the paper by summarizing our results.

## II Maximum-likelihood estimation

Here we briefly review the theory of the maximum-likelihood (ML) estimation of a single parameter. The generalization to several parameters is straightforward. Let $`p(x|\lambda )`$ the probability density of a random variable $`x`$, conditioned to the value of the parameter $`\lambda `$. The form of $`p`$ is known, but the true value of the parameter $`\lambda `$ is unknown, and will be estimated from the result of a measurement of $`x`$. Let $`x_1,x_2,\mathrm{},x_N`$ be a random sample of size $`N`$. The joint probability density of the independent random variable $`x_1,x_2,\mathrm{},x_N`$ (the global probability of the sample) is given by

$`(x_1,x_2,\mathrm{},x_N|\lambda )=\mathrm{\Pi }_{k=1}^Np(x_k|\lambda ),`$ (1)
and is called the likelihood function of the given data sample (hereafter we will suppress the dependence of $``$ on the data). The maximum-likelihood estimator $`\lambda _{\mathrm{ml}}\lambda _{\mathrm{ml}}(\{x_k\})`$ (MLE) of the parameter $`\lambda `$ maximizes $`(\lambda )`$ for variations of $`\lambda `$, namely it is given by the solution of the equations

$`{\displaystyle \frac{(\lambda )}{\lambda }}=0;{\displaystyle \frac{^2(\lambda )}{\lambda ^2}}<0.`$ (2)
Since the likelihood function is positive the first equation is equivalent to

$`{\displaystyle \frac{L(\lambda )}{\lambda }}=0,`$ (3)
where

$`L(\lambda )=\mathrm{log}(\lambda )={\displaystyle \underset{k=1}{\overset{N}{}}}\mathrm{log}p(x_k|\lambda )`$ (4)
is the so-called log-likelihood function. The form of the ML principle in Eq. (3) is the most often used in practice.

The importance of MLE stems from the following theorems

1. Maximum-likelihood estimators are consistent, i.e. they converge in probability to the true value of the parameter for increasing size of the data sample.
2. The distribution of MLEs tends to the normal distribution in the limit of large samples, and MLEs have minimum variance. For finite samples the variance is governed by the Cramér-Rao bound (see below).

There are also situations in which the MLE gives a poor estimation for a parameter. However, for the distributions considered here the ML procedure is statistically efficient.

In order to obtain a measure for the confidence interval in the determination of $`\lambda _{\mathrm{ml}}`$ we consider the variance

$`\sigma _\lambda ^2={\displaystyle \left[\underset{k}{}dx_kp(x_k|\lambda )\right]\left[\lambda _{\mathrm{ml}}(\{x_k\})\lambda \right]^2}.`$ (5)
Upon defining the Fisher information

$`F={\displaystyle 𝑑x\left[\frac{p(x|\lambda )}{\lambda }\right]^2\frac{1}{p(x|\lambda )}},`$ (6)
it is easy to prove  that

$`\sigma _\lambda ^2{\displaystyle \frac{1}{NF}},`$ (7)
where $`N`$ is the number of measurements. The inequality in Eq. (7) is known as the Cramér-Rao bound  on the precision of ML estimation. Notice that this bound holds for any functional form of the probability distribution $`p(x|\lambda )`$, provided that the Fisher information exists $`\lambda `$ and $`_\lambda p(x|\lambda )`$ exists $`x`$. When an experiment has ”good statistics” (i.e. a data sample large enough) the Cramér-Rao bound is saturated. As we will show in the following, the application of the ML principle in quantum optics generally corresponds to estimators for which the Cramér-Rao bound is attained with a relatively small number of measurements, i.e. the ML procedure provides an efficient estimation of the parameters. In Sections III and IV examples will be examined where the probability $`p(x|\lambda )`$ is Gaussian versus $`x`$ and not Gaussian versus the parameter $`\lambda `$, whereas in Section V an example with discrete measurement outcomes ($`x=0,1`$) will be also analyzed.

## III Gaussian-state estimation

In this section we apply the ML method to estimate the quantum state of a single-mode radiation field that is characterized by a Gaussian Wigner function. Such kind of states represents the wide class of coherent, squeezed and thermal states. Apart from an irrelevant phase, we consider the Wigner function of the form

$`W(x,y)={\displaystyle \frac{2\mathrm{\Delta }^2}{\pi }}\mathrm{exp}\left\{2\mathrm{\Delta }^2\left[e^{2r}(x\text{Re}\mu )^2+e^{2r}(y\text{Im}\mu )^2\right]\right\},`$ (8)
and we apply the ML technique with homodyne detection to estimate the four real parameters $`\mathrm{\Delta },r,\text{Re}\mu `$ and $`\text{Im}\mu `$. The four parameters provide the number of thermal, squeezing and coherent-signal photons in the quantum state as follows

$`n_{th}={\displaystyle \frac{1}{2}}\left({\displaystyle \frac{1}{\mathrm{\Delta }^2}}1\right),`$ (9)
$`n_{sq}=\mathrm{sinh}^2r,`$ (10)
$`n_{coh}=|\mu |^2.`$ (11)
In terms of density matrix, the state corresponding to the Wigner function in Eq. (8) writes

$`\varrho =D(\mu )S(r){\displaystyle \frac{1}{n_{th}+1}}\left({\displaystyle \frac{n_{th}}{n_{th}+1}}\right)^{a^{}a}S^{}(r)D^{}(\mu ),`$ (12)
where $`S(r)=\mathrm{exp}[r(a^2a^2)/2]`$ and $`D(\mu )=\mathrm{exp}(\mu a^{}\mu ^{}a)`$ denote the squeezing and displacement operators, respectively.

The theoretical homodyne probability distribution at phase $`\varphi `$ with respect to the local oscillator is given by the Gaussian

$`p(x,\varphi )`$ $`=`$ $`\sqrt{{\displaystyle \frac{2\mathrm{\Delta }^2}{\pi (e^{2r}\mathrm{cos}^2\varphi +e^{2r}\mathrm{sin}^2\varphi )}}}`$ (13)
$`\times `$ $`\mathrm{exp}\left\{{\displaystyle \frac{2\mathrm{\Delta }^2}{e^{2r}\mathrm{cos}^2\varphi +e^{2r}\mathrm{sin}^2\varphi }}\left[x\text{Re}(\mu e^{i\varphi })\right]^2\right\}.`$ (14)
From Eqs. (4) and (14) one easily evaluates the log-likelihood function for a set of $`N`$ homodyne outcomes $`x_i`$ at random phase $`\varphi _i`$ as follows

$`L`$ $`=`$ $`{\displaystyle \underset{i=1}{\overset{N}{}}}{\displaystyle \frac{1}{2}}\mathrm{log}{\displaystyle \frac{2\mathrm{\Delta }^2}{\pi (e^{2r}\mathrm{cos}^2\varphi _i+e^{2r}\mathrm{sin}^2\varphi _i)}}`$ (15)
$``$ $`{\displaystyle \frac{2\mathrm{\Delta }^2}{e^{2r}\mathrm{cos}^2\varphi _i+e^{2r}\mathrm{sin}^2\varphi _i}}\left[x_i\text{Re}(\mu e^{i\varphi _i})\right]^2.`$ (16)
The ML estimators $`\mathrm{\Delta }_{\mathrm{ml}},r_{\mathrm{ml}},\text{Re}\mu _{\mathrm{ml}}`$ and $`\text{Im}\mu _{\mathrm{ml}}`$ are found upon maximizing Eq. (16) versus $`\mathrm{\Delta },r,\text{Re}\mu `$ and $`\text{Im}\mu `$.

In order to obtain a global estimation of the goodness of the state reconstruction, we evaluated the normalized overlap $`𝒪`$ between the theoretical and the estimated state

$`𝒪={\displaystyle \frac{\text{Tr}[\varrho \varrho _{\mathrm{ml}}]}{\sqrt{\text{Tr}[\varrho ^2]\text{Tr}[\varrho _{\mathrm{ml}}^2]}}}.`$ (17)
Notice that $`𝒪=1`$ iff $`\varrho =\varrho _{\mathrm{ml}}`$. Through some Monte-Carlo simulations, we always found a value around unity, typically with statistical fluctuations over the third digit, for number of data samples $`N=50000`$, quantum efficiency at homodyne detectors $`\eta =80\%`$, and state parameters with the following ranges: $`n_{th}<3`$, $`n_{coh}<5`$, and $`n_{sq}<3`$. Also with such a small number of data samples, the quality of the state reconstruction is so good that other physical quantities that are theoretically evaluated from the experimental values of $`\mathrm{\Delta }_{\mathrm{ml}},r_{\mathrm{ml}},\text{Re}\mu _{\mathrm{ml}}`$ and $`\text{Im}\mu _{\mathrm{ml}}`$ are inferred very precisely. For example, we evaluated the photon number probability of a squeezed thermal state, which is given by the integral

$`n|\varrho |n={\displaystyle _0^{2\pi }}{\displaystyle \frac{d\varphi }{2\pi }}{\displaystyle \frac{[C(\varphi ,n_{th},r)1]^n}{C(\varphi ,n_{th},r)^{n+1}}},`$ (18)
with $`C(\varphi ,n_{th},r)=(n_{th}+\frac{1}{2})(e^{2r}\mathrm{sin}^2\varphi +e^{2r}\mathrm{cos}^2\varphi )+\frac{1}{2}`$. The comparison of the theoretical and the experimental results for a state with $`n_{th}=0.1`$ and $`n_{sq}=3`$ is reported in Fig. 1. The statistical error of the reconstructed number probability affects the third decimal digit, and is not visible on the scale of the plot.

The estimation of parameters of Gaussian Wigner functions through the ML method allows one to estimate the parameters in quadratic Hamiltonians of the generic form

$`H=\alpha a+\alpha ^{}a^{}+\phi a^{}a+{\displaystyle \frac{1}{2}}\xi a^2+{\displaystyle \frac{1}{2}}\xi ^{}a^2.`$ (19)
In fact, the unitary evolution operator $`U=e^{iHt}`$ preserves the Gaussian form of an input state with Gaussian Wigner function. In other words, one can use a Gaussian state to probe and characterize an optical device described by a Hamiltonian as in Eq. (19). Assuming $`t=1`$ without loss of generality, the Heisenberg evolution of the radiation mode $`a`$ is given by

$`U^{}aU=\gamma a+\delta a^{}+\mu ,`$ (20)
with

$`\gamma =\mathrm{cos}(\sqrt{\phi ^2|\xi |^2})i{\displaystyle \frac{\phi }{\sqrt{\phi ^2|\xi |^2}}}\mathrm{sin}(\sqrt{\phi ^2|\xi |^2}),`$ (21)
$`\delta =i{\displaystyle \frac{\xi ^{}}{\sqrt{\phi ^2|\xi |^2}}}\mathrm{sin}(\sqrt{\phi ^2|\xi |^2}),`$ (22)
$`\mu ={\displaystyle \frac{\phi \alpha ^{}\xi ^{}\alpha }{\phi ^2|\xi |^2}}(\mathrm{cos}(\sqrt{\phi ^2|\xi |^2})1)i{\displaystyle \frac{\alpha ^{}}{\sqrt{\phi ^2|\xi |^2}}}\mathrm{sin}(\sqrt{\phi ^2|\xi |^2}).`$ (23)
For an input state $`\varrho `$ with known Wigner function $`W_\varrho (\beta ,\beta ^{})`$, the corresponding output Wigner function writes

$`W_{U\varrho U^{}}(\beta ,\beta ^{})=W_\varrho [(\beta \mu )\gamma ^{}(\beta ^{}\mu ^{})\delta ,(\beta ^{}\mu ^{})\gamma (\beta \mu )\delta ^{}].`$ (24)
Hence, by estimating the parameters $`\gamma ,\delta ,\mu `$ and inverting Eqs. (23), one obtains the ML values for $`\alpha ,\phi `$, and $`\xi `$ of the Hamiltonian in Eq. (19). The present example can be used in practical applications for the estimation of the gain of a phase-sensitive amplifier or equivalently to estimate a squeezing parameter.

## IV Phase estimation

The quantum-mechanical measurement of the phase of the radiation field is the essential problem of high sensitive interferometry, and has received much attention in quantum optics . The problem arises because for a single mode of the electromagnetic field there is no selfadjoint operator for the phase, hence a more general description of the phase measurement is needed on the ground of estimation theory .

In the following we apply the ML method to different schemes of phase estimation and evaluate the corresponding sensitivity.

### A Heterodyne detection on coherent state

For a coherent state with amplitude $`Ae^{i\psi }`$ the probability density for complex outcome $`\alpha _i`$ at the $`i`$-th heterodyne measurement is given by

$`p(\alpha _i)={\displaystyle \frac{1}{\pi }}\mathrm{exp}(|\alpha _iAe^{i\psi }|^2).`$ (25)
The max-likelihood condition $`L/\psi =0`$ provides the MLE for the phase $`\psi `$. One obtains $`\psi _{\mathrm{ml}}=\mathrm{arg}(\overline{\alpha })`$, where the overline denotes the experimental average over N heterodyne outcomes, namely $`\overline{\alpha }=(_{i=1}^N\alpha _i)/N`$. For small phase-shift $`\psi 0`$ the Cramér-Rao bound gives the constraint $`\sigma _\psi 1/\sqrt{2nN}`$, $`n`$ being the average photon number ($`n=A^2`$).

### B Homodyne detection at random phase on coherent state

In this case the homodyne probability for outcome $`x_i`$ at the $`i`$-th measurement at phase $`\varphi _i`$ writes

$`p(x_i,\varphi _i)=\sqrt{{\displaystyle \frac{2}{\pi }}}\mathrm{exp}\left\{2[x_iA\mathrm{cos}(\varphi _i\psi )]^2\right\}.`$ (26)
The ML condition provides for the estimator of $`\psi `$ the solution

$`\psi _{\mathrm{ml}}=\text{arctg}\left(\overline{x\mathrm{sin}\varphi }/\overline{x\mathrm{cos}\varphi }\right).`$ (27)
Also in this kind of phase-detection strategy, the variance of the estimator for small phase-shift satisfies

$`\sigma _\psi ^2{\displaystyle \frac{1}{2nN}}.`$ (28)
### C Homodyne detection at fixed phase on squeezed states

The use of squeezed states and homodyne detection at the phase corresponding to the squeezed quadrature offer a better result in terms of sensitivity. Consider the problem of estimating the phase $`\psi `$ in the state $`D(Ae^{i\psi })S(r)|0`$ with $`A,r>0`$. The homodyne probability of outcome $`y_i`$ for the measurement of the quadrature $`Y=(aa^{})/2i`$ writes

$`p(y_i)=\sqrt{{\displaystyle \frac{2e^{2r}}{\pi }}}\mathrm{exp}\left[2e^{2r}(y_iA\mathrm{sin}\psi )^2\right].`$ (29)
The MLE for $`\psi `$ is then given by $`\psi _{\mathrm{ml}}=\text{arcsin}(\overline{y}/A)`$. For small phase shift $`\psi 0`$ the Cramér-Rao bound provides the relation

$`\sigma _\psi ^2{\displaystyle \frac{1}{4NA^2e^{2r}}}.`$ (30)
Upon maximizing the product $`A^2e^{2r}`$ versus the total number of photons in the state $`n=A^2+\mathrm{sinh}^2r`$, one obtains the optimal squeezing

$`e^{2r}=2A^2\left[1+\sqrt{1+{\displaystyle \frac{1}{4A^4}}}\right].`$ (31)
Notice that for $`A1`$, Eq. (31) requires that an equal number of squeezing and coherent photons contributes to the total average power in the radiation, namely $`n_{coh}n_{sq}n/2`$. In this case Eq. (30) rewrites

$`\sigma _\psi ^2{\displaystyle \frac{1}{4Nn^2}},`$ (32)
namely one obtains the ideal limit for the sensitivity of phase estimation . The bounds on sensitivity obtained in the previous examples are saturated within a rather small number of data samples. In Fig. 2 we compare the experimental error obtained by a Monte-Carlo simulation of homodyne detection on squeezed states using 5000 data samples with the theoretical bound of Eq. (30). We fixed the total number of photons at the value $`n=50`$, and varied the squeezing fraction $`n_{sq}/n`$. Notice how experimental and theoretical data compare very well. We estimated the statistical errors in Figs. 2-4 from the raw data by propagation of the errors on the evaluation of $`\overline{y}`$, namely

$`\sigma _\psi ^2=\left({\displaystyle \frac{\psi _{\mathrm{ml}}}{\overline{y}}}\right)^2\sigma _{\overline{y}}^2.`$ (33)
Notice that for large data samples, $`\sigma _{\overline{y}}e^{2r}/4N`$, and one recovers Eq. (30). As shown in Figs. 2-4, our estimation of errors approaches the Cramér-Rao bound, hence proving that the ML method for the phase estimation is statistically efficient. At the optimal value of squeezing fraction \[see Eq. (31)\], the behavior $`\sigma _\psi 1/n`$ is well reproduced, also at the small number 5000 of data samples, as shown in Fig. 3.

Unfortunately, the result in Eq. (32) is very sensible to the effect of less-than-unity quantum efficiency $`\eta `$ of realistic homodyne detectors. For $`\eta <1`$, the homodyne probability is given by a convolution of the ideal distribution in Eq. (29) with a Gaussian with variance $`(1\eta )/4\eta `$. In such case, Eq. (30) is replaced by

$`\sigma _\psi ^2{\displaystyle \frac{e^{2r}+\frac{1\eta }{\eta }}{4NA^2}}.`$ (34)
The optimal value of the squeezing factor $`e^{2r}`$ to minimize Eq. (34) at fixed total number of photons is given by the solution in the interval $`I=[0,1]`$ of the cubic equation

$`x^3+\left(4A^2+{\displaystyle \frac{1\eta }{\eta }}\right)x^2x{\displaystyle \frac{1\eta }{\eta }}=0.`$ (35)
Compare Fig. 2 with Fig. 4, where quantum efficiency $`\eta =0.8`$ has been used. Indeed, the optimal squeezing fraction rapidly approaches zero as $`rA^2\eta `$ for $`\eta 0`$. Such a detrimental effect of quantum efficiency is similar to the effect of losses in squeezed-state homodyne communication channels . However, it can be partially stemmed by adopting a feedback-assisted homodyne detection .

## V Absolute estimation of the quantum efficiency

In principle, in a photodetector each photon ionizes a single atom, and the resulting charge is amplified to produce a measurable pulse. In practice, however, available photodetectors are usually characterized by a quantum efficiency lower than unity, which means that only a fraction of the incoming photons lead to an electric pulse, and ultimately to a ”count”. If the resulting current is proportional to the incoming photon flux we have a linear photodetector. This is , for example, the case of the high flux photodetectors used in homodyne detection. On the other hand, photodetectors operating at very low intensities resort to avalanche process in order to transform a single ionization event into a recordable pulse. This implies that one cannot discriminate between a single photon or many photons as the outcomes from such detectors are either a ”click”, corresponding to any number of photons, or ”nothing” which means that no photons have been revealed. In this section we apply the ML principle to the absolute estimation of the quantum efficiency of both linear and avalanche photodetectors. We suppose to have at our disposal a known reference state and, from the results of a measurement upon such a state, we infer the value of the quantum efficiency.

Let us first study the case of linear photodetectors. As a reference state we consider a squeezed-coherent state, measured by homodyne detection. The effect of nonunit quantum efficiency $`\eta `$ on the probability distribution of homodyne detection is twofold. We have both a rescaling of the mean value and a broadening of the distribution. For a squeezed state $`|x_0,r=D(x_0)S(r)|0`$ with the direction of squeezing parallel to the signal phase and to the phase of the homodyne detection (without loss of generality we set this phase equal to zero and $`x_0,r>0`$ ) we have

$`p_\eta (x)`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{2\pi \mathrm{\Delta }^2}}}\mathrm{exp}\left[{\displaystyle \frac{(x\eta x_0)^2}{2\mathrm{\Delta }^2}}\right],`$ (36)
$`\mathrm{\Delta }^2`$ $`=`$ $`{\displaystyle \frac{1}{4}}\left(e^{2r}+1\eta \right).`$ (37)
The total number of photons of the state is given by $`n=x_0^2+\mathrm{sinh}^2r`$, whereas the squeezing fraction is defined as $`\gamma =\mathrm{sinh}^2r/n`$. Apart from an irrelevant constant, the log-likelihood function can be written as

$`L(\eta )=\mathrm{log}\mathrm{\Delta }^2+{\displaystyle \frac{1}{\mathrm{\Delta }^2}}\left(\overline{x^2}+\eta x_0^22\eta x_0\overline{x}\right).`$ (38)
The resulting MLE is thus given by

$`\eta _{\mathrm{ml}}=1+e^{2r}+{\displaystyle \frac{1}{x_0^2}}\left\{1\sqrt{1+64x_0^2\left[\overline{x^2}+(1+e^{2r})(x_02\overline{x}+x_0e^{2r})x_0\right]}\right\}.`$ (39)
A set of Monte Carlo simulated experiments confirmed that the Cramér-Rao bound is attained. The performances of the ML estimation can be compared to the ”naive” estimation based only on the measurement of the mean value, i.e. $`\eta _{\mathrm{av}}=\overline{x}/x_0`$. We expect this method to be less efficient, since the quantum efficiency not only rescales the mean value, but also spreads the variance of the homodyne distribution in Eq. (37). In Fig. 5, on the basis of a Monte Carlo simulated experiment, we compare the ML and the average-value methods in estimating the quantum efficiency through homodyne detection on a squeezed state. The advantages of ML method are apparent, especially for the estimation of low values of $`\eta `$. On the other hand, for small values of the squeezing fraction the two methods have similar performances, except for very low signals, whereas the ML estimation performs better.

Let us now consider avalanche photodetectors, which perform the ON/OFF measurement described by the two-value POM

$`\mathrm{\Pi }_{\mathrm{off}}={\displaystyle \underset{p=0}{\overset{\mathrm{}}{}}}(1\eta )^p|pp|\mathrm{\Pi }_{\mathrm{on}}=𝐈\mathrm{\Pi }_{\mathrm{off}},`$ (40)
where $`𝐈`$ denotes the identity operator. Indeed, for high quantum efficiency (close to unity) $`\mathrm{\Pi }_{\mathrm{off}}`$ and $`\mathrm{\Pi }_{\mathrm{on}}`$ approach the projection operator onto the vacuum state and its orthogonal subspace, respectively. With avalanche photodetectors we have only two possible outcomes: ”click” or ”no clicks” which we denote by ”1” and ”0” respectively. The log-likelihood function is given by

$`L(\eta )=(NN_c)\mathrm{log}P_0(\eta )+N_c\mathrm{log}[1P_0(\eta )],`$ (41)
where $`P_0(\eta )=\text{Tr}[\varrho \mathrm{\Pi }_{\mathrm{off}}]`$ is the probability of having no clicks for the reference state described by the density matrix $`\varrho `$, $`N`$ is the total number of measurements, and $`N_c`$ is the number of events leading to a click. The maximum of $`L(\eta )`$, i.e. the MLE for the quantum efficiency, satisfies the equation

$`P_0(\eta _{\mathrm{ml}})=1{\displaystyle \frac{N_c}{N}},`$ (42)
whose solution, of course, depends on the choice of the reference state. The optimal choice would be using single-photon states as a reference. In this case, we have the trivial result $`\eta _{\mathrm{ml}}=N_c/N`$. However, single-photon state are not easy to prepare , and generally one would like to test $`\eta `$ for coherent pulses $`|\alpha `$. In this case, we have $`P_0(\eta )=\mathrm{exp}(|\alpha |^2\eta )`$ and

$`\eta _{\mathrm{ml}}={\displaystyle \frac{1}{|\alpha |^2}}\mathrm{log}\left(1{\displaystyle \frac{N_c}{N}}\right).`$ (43)
The Fisher information is given by

$`F`$ $`=`$ $`\left({\displaystyle \frac{P_0}{\eta }}\right)^2{\displaystyle \frac{1}{P_0}}+\left({\displaystyle \frac{P_1}{\eta }}\right)^2{\displaystyle \frac{1}{P_1}}`$ (44)
$`=`$ $`{\displaystyle \frac{1}{P_0(1P_0)}}\left({\displaystyle \frac{P_0}{\eta }}\right)^2,`$ (45)
and therefore, for a weak coherent reference one has

$`F={\displaystyle \frac{\eta ^2}{e^{\eta |\alpha |^2}1}}{\displaystyle \frac{\eta }{|\alpha |^2}}`$ (46)
and

$`\sigma _\eta `$ $``$ $`{\displaystyle \frac{|\alpha |}{\sqrt{\eta N}}}.`$ (47)
## VI Summary and conclusions

In quantum optics, there are several parameters of great interest corresponding to quantities that are not directly observable. Among these, we studied the parameters of a Gaussian state, the phase of a squeezed-coherent state, and the quantum efficiency of either linear or single-photon resolving photodetector. In this paper, we have applied the maximum-likelihood method to the determination of these parameters using feasible detection schemes. In particular, we have considered homodyne detection and on/off photodetection. In all cases here analyzed, the resulting estimators are efficient, unbiased and consistent, thus providing a statistically reliable determination of the parameters of interest. Moreover, by using the ML method only few thousand data are required for the precise determination of parameters. We stress that the ML procedure used in this paper can be applied to a broad class of estimation process, since it applies to any probability distribution $`p(x|\lambda )`$, as long as its functional form is known and the maximum of the likelihood function is unique. In conclusion, for the measurement of parameters pertaining to quantum states or optical devices, the ML procedure should be taken into account, in order to optimize data analysis and thus reducing the experimental efforts.


text:
# Report NPI Řež–TH–01/2000 Tables of internal conversion coefficients for superheavy elements

## 1 Introduction

At present, the attempt to synthetize superheavy elements is one of important tasks of modern physics. The study of the structure of such isotopes is then a question of a near future.

Very recently, in the isotope of 254No (Z=102), the ground-state band of even–even nucleus up to spin 14 was identified . Moreover a production of more heavier element – Z=118, A=293 – was indicated . Then a further development of $`\gamma `$–ray spectroscopy can be expected. However, for such high Z’s, the internal conversion strongly prevails over the emission of $`\gamma `$–rays and must be taken into account. In this work we present the internal conversion coefficients (ICC) for superheavy elements 104$``$Z$``$126.

## 2 Calculations

The ICC were calculated using the computer program NICC . The program solves the Dirac equation for both bound and free electron states using the formulae by Büring . Then it performs direct integration with reasonably small step to obtain the conversion matrix elements. The atom is described by a Hartree–Fock–Slater potential, the nucleus is expected to bear the Fermi charge distribution. In this work, we use the potential of Lu et al .

Usually, the kinetic energy of the converted electron is derived from experimental binding energy of that electron prior to conversion. Due to the absence of the experimental data, we use the eigenvalues from  instead. Those eigenvalues are known to be close to the experimental binding energies where available (within tens of eV for inermost shells, within eV’s for the outermost shells). Moreover, the dependence of the theoretical ICC on the kinetic energy of the emitted electron (except if this energy is close to zero, i.e. for transition energies near to the threshold for the particular subshell) is not too strong.

For Z=104 only, we can compare our ICC with those of Rösel et al  and Band and Trzhaskovskaya . For comparison, we have chosen the former ones since they are calculated using almost the same atomic model as we used. In most cases, the agreement is better than 1 percent, only exceptionally within 2 – 3 percent.

## 3 Arrangement of the tables

The ICC are presented for 104$``$Z$``$126, multipolarities E1 to E4 and M1 to M4, and 16 transition energies from 10 keV to 1 MeV. For any Z, the coefficients on all subshells as well as the total ICC are tabulated.

The tables are presented as a set of independent files. For any element, Z=nnn, there is a single file having the name nnn.TXT and containing the ICC relevant to that Z as a pure ASCII text. The text spans over 74 columns. We have chosen this presentation since it can be easily watched on the screen or, if necessary, printed. Moreover, it is most of all suitable for operation-system-independent machine processing.

Organization of particular files is self-explaining. Nevertheless we present here a short description.

As a heading, the atomic number is given. Then the subshell occupation numbers used to determine the total ICC are presented. Next, blocks corresponding to a particular multipolarity and six particular subshells are repeated. In Table 1, one such block — for the multipolarity E1 — is shown as an example.

It is the first one in each file. Then the same blocks follow for the other multipolarities. After exhausting all multipolarities, an analogical octet of blocks follows for the next six subshells etc. The values of total ICC are presented formally as the last subshell ones.

This work was supported by Grant Agency of Czech Republic under the contract No. 202/00/1625.


text:
# Theory for Electron-Doped Cuprate Superconductors: d-wave symmetry order parameter

\[

## Abstract

Using as a model the Hubbard Hamiltonian we determine various basic properties of electron-doped cuprate superconductors like $`\text{Nd}_{2x}\text{Ce}_x\text{CuO}_4`$ and $`\text{Pr}_{2x}\text{Ce}_x\text{CuO}_4`$ for a spin-fluctuation-induced pairing mechanism. Most importantly we find a narrow range of superconductivity and like for hole-doped cuprates $`d_{x^2y^2}`$ \- symmetry for the superconducting order parameter. The superconducting transition temperatures $`T_c(x)`$ for various electron doping concentrations $`x`$ are calculated to be much smaller than for hole-doped cuprates due to the different Fermi surface and a flat band well below the Fermi level. Lattice disorder may sensitively distort the symmetry $`d_{x^2y^2}`$ via electron-phonon interaction.

\]

One expects on general physical grounds if Cooper-pairing is controlled by antiferromagnetism that $`d`$-wave symmetry pairing should also occur for electron-doped cuprates . Until recently  experiment did not clearly support this and reported mainly $`s`$-wave pairing . Maybe as a result of this, so far electron-doped cuprates received much less attention than hole-doped cuprates. Previously, we were rather successful in determining the doping dependence of antiferromagnetism in both electron- and hole-doped cuprates by using the Hubbard Hamiltonian . Applying this model to the hole-doped cuprates, many physical quantities like the normal-state pseudogap and the doping dependence of $`T_c`$ can also be described .

Hence, to get an uniform theory we use here for the superconducting properties of electron-doped cuprates also as a model the 2D one-band Hubbard Hamiltonian

$$H=\underset{ij\sigma }{}t_{ij}\left(c_{i\sigma }^+c_{j\sigma }+c_{j\sigma }^+c_{i\sigma }\right)+U\underset{i}{}n_in_i.$$
(1)
Here, $`c_{i\sigma }^+`$ creates an electron with spin $`\sigma `$ on site $`i`$, $`U`$ denotes the on-site Coulomb interaction, and $`t_{ij}`$ is the hopping integral. For the optimally doped NCCO the dispersion $`ϵ_k`$ and Fermi surface are taken in accordance with photoemission (ARPES) experiments . Thus, we choose the parameters $`t=138`$ meV and $`t^{}=0.30`$ in calculating

$$ϵ_k=2t\left[\mathrm{cos}k_x+\mathrm{cos}k_y2t^{}\mathrm{cos}k_x\mathrm{cos}k_y+\mu /2\right],$$
(2)
where the chemical potential $`\mu `$ describes the band filling. Here and in the following, we set the lattice constant $`a=b`$ equal to unity.

In Fig. 1 the results for $`ϵ_k`$ are shown. For comparison, the results of a tight-binding calculation with $`t=250`$ meV and $`t^{}=0`$, which is often used to describe the hole-doped superconductors, is also displayed. One immediately sees one important difference: in the case of NCCO the flat band is approximately $`300`$ meV below the Fermi level, whereas for the hole-doped case the flat band lies very close to it. Thus, one expects a smaller $`T_c`$ for electron-doped cuprates than for the hole-doped cuprates. Then, using $`ϵ_k`$ in a spin-fluctuation-induced pairing theory in the framework of the so-called FLEX approximation , we calculate the doping dependence $`T_c(x)`$ and some other basic properties.

In Fig. 2 we show results for the real part of the spin susceptibility at $`100`$K in the weak-coupling limit for $`\omega =0`$ (solid curve) and for $`\omega =\omega _{sf}0.47t`$ (dashed curve). $`\omega _{sf}`$ denotes the spin fluctuation (paramagnon) energy, where a peak in $`\text{Im }\chi (𝐐,\omega )`$ occurs. The commensurate structure of $`Re\chi (𝐪,\omega =0)`$ is in accordance with recent calculations in Ref. , where it was pointed out that the exchange of spin fluctuations yield a good description of the normal state Hall coefficient RH for both hole- and electron-doped cuprates. Furthermore, we also find a linear temperature dependence of the in-plane resistivity $`\rho _{ab}(T)`$, if we do not take into account an additional electron-phonon coupling. This will be discussed later. Concerning the superconducting properties, it was stated in Ref.  that in contrast to the hole-doped superconductors the electron-doped systems may be also close to a $`d_{xy}`$-symmetry instability. However, within the picture of a spin-fluctuation-induced pairing this is definitely not the case. Since the lower tiny peak favors $`d_{xy}`$ pairing symmetry and the dominating larger peak $`d_{x^2y^2}`$ symmetry (but is pair-breaking for $`d_{xy}`$-symmetry), one understands why an underlying superconducting order parameter $`\varphi (𝐤,\omega )`$ exhibits almost pure $`d_{x^2y^2}`$ symmetry.

In Fig. 3 we present our result for $`\varphi (𝐤,\omega )`$ for $`\omega =0`$ and a doping $`x=0.15`$ at $`T/T_c=0.8`$, where the gap has just opened. The gap function has clearly $`d_{x^2y^2}`$-wave symmetry. This is in agreement with the reported linear dependence of the in-plane penetration depth for low temperatures  and with phase-sensitive measurements . From our obtained result of a pure $`d_{x^2y^2}`$-wave superconducting order parameter we expect a zero-bias conductance peak (ZBCP)  as observed for the hole-doped superconductors . However, its absence in the electron-doped cuprates may be attributed to small changes in the surface quality and roughness  or to disorder . Note, the incommensurate structure in the order parameter close to $`(\pi ,0)`$ results from the double peak structure in $`\text{Re }\chi `$ at $`\omega \omega _{sf}=0.47t`$ shown in Fig. 2. Physically, it means that Cooper-pairing occurs not only for $`𝐐=(\pi ,\pi )`$, but mostly for $`\omega =\omega _{sf}`$ and for $`𝐐^{}=(\pi \delta ,\pi +\delta )`$. Furthermore, from Fig. 2, Fig. 3, and Fig. 5 we conclude that no $`d_{xy}`$-symmetry

component is present in the superconducting order parameter, since the dominating $`d_{x^2y^2}`$-type pairing suppresses $`d_{xy}`$ pairing. ARPES study might test this.

In Fig. 4 we present our results for the phase diagram $`T_c(x)`$ and $`T_N(x)`$. We find that in comparison to hole-doped superconductors smaller $`T_c`$ values and superconductivity in a narrower doping range as is also observed in experiment . Responsible for this are poorer nesting properties of the Fermi surface and a flat band around $`(\pi ,0)`$ which lies well below the Fermi level. The narrow doping range is due to antiferromagnetism up to $`x=0.13`$ and, for increasing $`x`$, rapidly decreasing nesting properties. We have calculated the Cooper-pair coherence length $`\xi _0`$, i.e. the size of a Cooper-pair, and find similar values for electron-doped and hole-doped superconductors (from 6 Å to 9 Å). If due to strong coupling lifetime effects the superfluid density $`n_s`$ becomes small, the distance $`d`$ between Cooper pairs increases. If for $`0.15>x>0.13`$ the Cooper-pairs do not overlap significantly, i.e. $`d/\xi _0>1`$, then Cooper-pair phase fluctuations get important . Thus we expect like for hole-doped superconductors $`T_cn_s`$. Assuming that $`n_s`$ increases approximately linearly from x$``$0.13 to x$``$0.15 we estimate a Tc which is smaller than calculated from $`\varphi (𝐤,\omega )=0`$ (see Fig. 4). As a consequence more experiments determining Tc for x$``$0.15 should be performed to check on the Uemura scaling $`T_cn_s`$.

The effect of electron-lattice coupling on superconductivity should depend on lattice perturbations like oxygen deficiencies. Then, the isotope effect may show a distinct effect of electron-phonon coupling on $`T_c`$. On general grounds we expect a weakening of the $`d_{x^2y^2}`$-pairing symmetry if we include the electron-phonon interaction and if this plays a significant role. The absence of an isotope effect ($`\alpha _0=d\mathrm{ln}T_c/d\mathrm{ln}M0.05`$) for doping $`x=0.15`$ (see Ref. ) suggests the presence of a pure $`d_{x^2y^2}`$-symmetry. We know from Fig. 2 that phonons connecting the Fermi surface with wave vector $`𝐐_{\text{pair}}=(\pi ,\pi )`$ will add destructively to the spin fluctuation pairing . If, due to exchange of spin fluctuations, a $`d_{x^2y^2}`$-symmetry instability is the dominant contribution to the pairing interaction, an additional electron-phonon coupling with wave vector $`𝐪_{\text{pair}}=(0.5\pi ,0)`$ would be also pair building. Note, we generally expect that due to the poorer nesting the pairing instability due to electron-phonon and spin fluctuation interaction become more easily comparable. In this case, the electron- phonon coupling would definitely favor $`s`$-wave symmetry of the underlying superconducting order parameter. This can be analyzed in detail by adding a term $`\alpha ^2F(q,\omega )`$ to the pairing interaction . The corresponding phonon modes were calculated in Ref. . Moreover, the inclusion of an electron-phonon interaction yields a quadratic term in the resistivity for lower temperatures  as it is observed in experiment .

To continue the discussion why the symmetry of the order parameter depends for electron-doped cuprates more sensitively on electron-phonon interaction, we show in Fig. 5 the calculated Fermi surface for optimally doped NCCO. Note, the topology of the Fermi surface for the electron-doped cuprates is very similar to optimally hole-doped Bi2Sr2CaCu2O8+δ (BI2212) as it was also pointed out recently in Ref. . We estimate that mainly no phonons are present along the edges $`(0.25\pi ,\pi )(0.25\pi ,\pi )`$ bridging BZ areas, where the superconducting order parameter, $`\varphi (𝐤,\omega )`$, is always positive (denoted by $`+/+`$). Note, attractive electron-phonon coupling bridging $`+/`$ areas $`(0,5\pi ,0.5\pi )(0.5\pi ,0.5\pi )`$ is destructive for $`d_{x^2y^2}`$ Cooper pairing.

However, due to poorer nesting conditions, pairing transitions of the type $`+/`$ are somewhat contributing and then a mixed symmetry {$`d_{x^2y^2}+\alpha s`$} may occur.

Further experimental study of the doping dependence of the oxygen-isotope effect are necessary for a better understanding of the role played by the electron-phonon interaction. For example, if due to structural distortion and oxygen deficiency in the $`\text{CuO}_2`$-plane the phonon spectrum $`F(q,\omega )`$ changes significantly, then this affects $`\alpha _0`$ and reduces $`T_c`$. Possibly the reported large isotope effect of $`\alpha _0=0.15`$ for slightly changed oxygen content, i.e. $`\text{Nd}_{1.85}\text{Ce}_{0.15}\text{CuO}_{3.8}`$, could be related to this . As an example, one might think of the oxygen out of plane B2u mode, which become active if O4 is replaced by O3.8 .

In summary, our model for electron-doped cuprates yields like for hole-doped case pure $`d_{x^2y^2}`$ symmetry pairing in a good agreement with recent experiments. In contrast to hole-doped superconductors, we find for electron-doped cuprates smaller Tc values due to a flat band dispersion around $`(\pi ,0)`$ well below the Fermi level. Futhermore, superconductivity only occurs for a narrow doping range $`0.18>x>0.13`$ because of the onset of antiferromagnetism, and, on the other side, due to poorer nesting conditions. We get $`2\mathrm{\Delta }/k_BT_c=5.3`$ for $`x=0.15`$ in reasonable agreement with Ref. . We argue that if the electron-phonon coupling becomes important, for example due to oxygen deficiency, then the $`s`$-wave pairing instability competes with $`d_{x^2y^2}`$-wave symmetry. This might explain a possible $`s`$-wave order parameter as reported in earlier measurements.

Its pleasure to thank R. Hackl, M. Opel, L. Alff, K. Scharnberg, and T. Dahm for useful discussions. One of us (I. E.) would like to thank for the financial support German Academic Exchange Service (DAAD), the Freie Universität Berlin and Russian Scientific Council on Superconductivity (Grant No. 98014).