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# 1 Introduction

## 1 Introduction

The precision measurement of the Higgs boson couplings to fermions and gauge bosons is one of the most important goals of an $`e^+e^{}`$ linear collider. These measurements will distinguish between different models of electroweak symmetry breaking, and can be used to extract parameters within a specific model, such as supersymmetry. Most linear collider Higgs studies have been made assuming a center-of-mass energy of 0.35 TeV, where the Higgsstrahlung cross-section is not too far from its peak value for Higgs boson masses less than 250 GeV . Higgs branching fraction measurements with errors of $`210`$% can be achieved at $`\sqrt{s}=0.35`$ TeV for many Higgs decay modes, and the total Higgs width can be measured with an accuracy of $`513`$% if the $`\sqrt{s}=0.35`$ TeV data is combined with $`WW`$ fusion production at $`\sqrt{s}=0.50`$ TeV. These measurement errors are very good, but is it possible to do better?

In the CLIC study of physics at a 3 TeV $`e^+e^{}`$ linear collider it was recognized that rare Higgs decay modes such as $`h\mu ^+\mu ^{}`$ could be observed using Higgs bosons produced through $`WW`$ fusion. This is possible because the cross-section for Higgs production through $`WW`$ fusion rises with center-of-mass energy, while the design luminosity of a linear collider also rises with energy. One doesn’t have to wait for a center-of-mass energy of 3 TeV, however, to take advantage of this situation. Already at $`\sqrt{s}=1`$ TeV the cross-section for Higgs boson production through $`WW`$ fusion is two to four times larger than the Higgsstrahlung cross-section at $`\sqrt{s}=0.35`$ TeV, and the linear collider design luminosity is two times larger at $`\sqrt{s}=1`$ TeV than at $`\sqrt{s}=0.35`$ TeV. Table 1 summarizes the Higgs event rates at $`\sqrt{s}=0.35`$ and 1 TeV for several Higgs boson masses.

In this report methods for extracting Higgs boson signals at a 1 TeV center-of-mass energy $`e^+e^{}`$ linear collider are presented, along with estimates of the accuracy with which the Higgs boson cross-section times branching fractions, $`\sigma B_{xx}`$, can be measured. All results and figures at $`\sqrt{s}=1`$ TeV assume 1000 fb<sup>-1</sup> luminosity, -80% electron polarization, and +50% positron polarization.

## 2 Event Simulation

The Standard Model backgrounds from all 0,2,4,6-fermion processes and the top quark-dominated 8-fermion processes are generated at the parton level using the WHIZARD Monte Carlo. In the case of processes such as $`e^+e^{}e^+e^{}f\overline{f}`$ the photon flux from real beamstrahlung photons is included along with the photon flux from Weiszäcker-Williams low-$`q^2`$ virtual photons. The production of the Higgs boson and its subsequent decay to $`b\overline{b}`$ and $`\tau ^+\tau ^{}`$ is automatically included in WHIZARD in the generation of the 4-fermion processes $`e^+e^{}f\overline{f}b\overline{b}`$ and $`e^+e^{}f\overline{f}\tau ^+\tau ^{}`$. For other Higgs decay modes the WHIZARD Monte Carlo is used to simulate $`e^+e^{}f\overline{f}h`$ and the decay of the Higgs boson is then simulated using PYTHIA. The PYTHIA program is also used for final state QED and QCD radiation and for hadronization. The CIRCE parameterization of the NLC design at $`\sqrt{s}=1`$ TeV is used to simulate the effects of beamstrahlung. For the detector Monte Carlo the SIMDET V4.0 simulation of the TESLA detector is utilized.

## 3 Measurement of $`\sigma 𝐁_{\mathrm{𝐱𝐱}}`$ at $`\sqrt{𝐬}=\mathrm{𝟏}`$ TeV

Results will be presented for the Higgs decay modes $`hb\overline{b},WW,gg,\gamma \gamma `$. The $`hc\overline{c}`$ decay is not studied since a detailed charm-tagging analysis is beyond the scope of this paper; however it might be interesting for charm-tagging experts to pursue this decay mode at $`\sqrt{s}=1`$ TeV. The $`h\tau ^+\tau ^{}`$ decay is not considered since the neutrinos from the decays of the taus severely degrade the Higgs mass reconstruction.

Higgs events are preselected by requiring that there be no isolated electron or muon, and that the angle of the thrust axis $`\theta _{\mathrm{thrust}}`$, visible energy $`E(\mathrm{visible})`$, and total visible transverse momentum $`p_T(\mathrm{visible})`$ satisfy

$`|\mathrm{cos}\theta _{\mathrm{thrust}}|<0.95,`$
$`100<E(\mathrm{visible})<400\mathrm{GeV},`$ $`20<p_T(\mathrm{visible})<500\mathrm{G}\mathrm{e}\mathrm{V}.`$ (1)
Other event variables which will be used in the Higgs event selection include the total visible mass $`M(\mathrm{visible})`$, the number of charged tracks $`N(\mathrm{chg})`$, the number of large impact parameter charged tracks $`N(\mathrm{imp})`$, and the number of jets $`N(\mathrm{jet})`$ as determined by the PYCLUS algorithm of PYTHIA with parameters MSTU(46)=1 and PARU(44)=5.

### 3.1 $`𝐡𝐛\overline{𝐛}`$

Decays of Higgs bosons to $`b`$ quarks are selected by requiring:

$`6N(\mathrm{chg})19,`$ $`7N(\mathrm{imp})19,`$
$`2N(\mathrm{jet})3,`$ $`M_h10\mathrm{GeV}<M(\mathrm{visible})<M_h+6\mathrm{GeV},`$ (2)
where $`M_h`$ is the Higgs boson mass measured at $`\sqrt{s}=350`$ GeV. Histograms of $`M(\mathrm{visible})`$ are shown in Fig. 1 assuming Higgs boson masses of 120 and 200 GeV. Most of the non-Higgs SM background in the left-hand plot is due to $`e^+e^{}e\nu W,eeZ,\nu \nu Z`$, while the non-Higgs background in the right-hand plot is mostly $`\gamma \gamma WW`$. The statistical accuracy for cross-section times branching ratio, $`\sigma B_{bb}`$, is shown in the first row of Table 2, along with results for $`M_h=115,140,\mathrm{and}160`$ GeV.

The Higgs background makes up 1.2% of the events in the left-hand plot that pass all cuts, and of these 70% are $`c\overline{c}`$, 20% are $`gg`$, 5% are $`WW^{}`$, and 5% are $`ZZ^{}`$. The Higgs background is small enough that Higgs branching fraction measurements from $`\sqrt{s}=350`$ GeV can be used to account for this background without introducing a significant systematic error. The non-Higgs background should be calculated with an accuracy of 1 to 2% to keep the non-Higgs background systematic error below the statistical error.

### 3.2 $`𝐡\gamma \gamma `$

Decays of Higgs bosons to photon pairs are selected by requiring:

$`N(\mathrm{chg})=0,`$ $`N(\mathrm{imp})=0,`$
$`N(\mathrm{jet})=2,`$ $`M_h2\mathrm{GeV}<M(\mathrm{visible})<M_h+1\mathrm{GeV}.`$ (3)
Histograms of $`M(\mathrm{visible})`$ are shown in Fig. 2 assuming Higgs boson masses of 120 and 160 GeV. The SM background is almost entirely $`e^+e^{}\nu \nu \gamma \gamma `$.

### 3.3 $`𝐡\mathrm{𝐖𝐖},\mathrm{𝐠𝐠}`$

Decays of Higgs bosons to $`WW`$ or $`WW^{}`$ are selected by requiring:

$`16N(\mathrm{chg})44,`$ $`N(\mathrm{imp})6,`$
$`4N(\mathrm{jet})5,`$ $`M_h10\mathrm{GeV}<M(\mathrm{visible})<M_h+6\mathrm{GeV}.`$ (4)
The histogram of $`M(\mathrm{visible})`$ following the $`WW`$ cuts is shown in the left-hand side of Fig. 3 for a Higgs boson mass of 120 GeV. The non-Higgs SM background is mostly $`e^+e^{}e\nu W`$. There is also a substantial Higgs boson background consisting of $`hgg`$ (63%), $`hbb`$ (14%), $`hcc`$ (12%) and $`hZZ^{}`$(12%). In order to isolate the $`hWW`$ signal from the other Higgs decay modes, events are forced into 4 jets and a neural net analysis is performed using the 4-momentum dot products between pairs of jets and the event variables $`E(\mathrm{visible})`$, $`p_T(\mathrm{visible})`$, $`N(\mathrm{chg})`$, $`N(\mathrm{imp})`$, and $`N(\mathrm{jet})`$. The results of this neural net analysis are shown in the right-hand side of Fig. 3.

The background from $`hb\overline{b},c\overline{c},ZZ^{}`$ is small enough that Higgs branching fraction results from $`\sqrt{s}=350`$ GeV can be used to account for these decays without introducing significant systematic errors. However, the contribution from $`hgg`$ can only be dealt with by measuring $`\sigma B_{WW}`$ and $`\sigma B_{gg}`$ simultaneously. To that end the decay $`hgg`$ is selected by requiring:

$`11N(\mathrm{chg})49,`$ $`N(\mathrm{imp})6,`$
$`2N(\mathrm{jet})4,`$ $`M_h10\mathrm{GeV}<M(\mathrm{visible})<M_h+6\mathrm{GeV}.`$ (5)
An $`hgg`$ neural net analysis is performed with a set of variables identical to that used in the $`hWW`$ neural net analysis. The results of the simultaneous fit of $`\sigma B_{WW}`$ and $`\sigma B_{gg}`$ for $`M_h=115,120,140,160`$ GeV are shown in rows 2 and 3 of Table 2. For $`M_h=200`$ GeV the $`hgg`$ decay mode is negligible and so a simultaneous fit of $`\sigma B_{WW}`$ and $`\sigma B_{ZZ}`$ is made where the $`ZZ`$ selection cuts are the same as the $`WW`$ selection cuts and an $`hZZ`$ neural net analysis is performed to separate $`hZZ`$ from $`hWW`$.

## 4 Measurement of Higgs Branching Fractions and the Total Higgs Decay Width

The measurements of $`\sigma B_{xx}`$ in Table 2 can be converted into model independent measurements of Higgs branching fractions and the total Higgs decay width if they are combined with measurements of the branching fractions $`B_{bb}^{}`$ and $`B_{WW}^{}`$ from $`\sqrt{s}=350`$ GeV:

$`B_{xx}`$ $`=`$ $`(\sigma B_{xx})(\sigma B_{WW})^1B_{WW}^{}=(\sigma B_{xx})(\sigma B_{bb})^1B_{bb}^{}`$
$`\mathrm{\Gamma }_{tot}`$ $``$ $`(\sigma B_{bb})(B_{bb}^{})^1(B_{WW}^{})^1=(\sigma B_{bb})^2(\sigma B_{WW})^1(B_{bb}^{})^2.`$ (6)
The assumed values for the errors on $`B_{bb}^{}`$ and $`B_{WW}^{}`$ are shown in Table 3. The errors are taken from the TESLA TDR when the branching fractions are small. For large branching fractions, however, it is better to use the direct method for measuring branching fractions because binomial statistics reduce the error by a factor of $`\sqrt{1B_{xx}}`$.

Utilizing the relations in Eq.(6) a least squares fit is performed to obtain measurement errors for $`B_{bb}`$, $`B_{WW}`$, $`B_{gg}`$, $`B_{\gamma \gamma }`$, and $`\mathrm{\Gamma }_{tot}`$ at a fixed value of $`M_h`$. The results are summarized in Table 4. Compared to branching fraction measurements at $`\sqrt{s}=350`$ GeV the results of Table 4 provide a significant improvement for Higgs decay modes with small branching fractions, such as $`B_{bb}`$ for $`160<M_h<200`$ GeV, $`B_{WW}`$ for $`115<M_h<140`$ GeV and $`B_{gg}`$ and $`B_{\gamma \gamma }`$ for all Higgs masses.

## 5 Conclusion

The couplings of Higgs bosons in the mass range $`115<M_h<200`$ GeV can continue to be measured as the energy of an $`e^+e^{}`$ linear collider is upgraded to $`\sqrt{s}=1000`$ GeV. The Higgs event rate is so large that some of the rarer decay modes that were inaccessible at $`\sqrt{s}=350`$ GeV can be probed at $`\sqrt{s}=1000`$ GeV, such as $`hb\overline{b}`$ for $`M_h=200`$ GeV, and $`hgg,\gamma \gamma `$ for $`M_h=140`$ GeV. The Higgs physics results from $`\sqrt{s}=1000`$ GeV will help provide a more complete picture of the Higgs boson profile.

## Acknowledgements

I would like to thank the Les Houches conference organizers for their warm hospitality, and I would like to thank John Jaros and Oliver Buchmüller for useful conversations.


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# The data analysis of HD 209458 Lyman 𝛼 transit occultation

## Abstract

Using STIS \- HST observations, we have detected an extended upper atmosphere in the extrasolar planet HD 209458b. The spectra show an absorption of 15$`\pm `$4% of the stellar Lyman $`\alpha `$ emission line during the planetary transit in front of the star. This is interpreted as the signature of H$`\mathrm{i}`$ evaporation taking place around the planet within an extended upper atmosphere (Vidal-Madjar et al., 2003). We present the data analysis of these observations. A particular attention is paid to the background correction and the airglow subtraction.

Institut d’Astrophysique de Paris, CNRS and UPMC, 98 bis Boulevard Arago, F-75014 Paris

The transit of a giant extrasolar planet offers a unique opportunity to investigate the spectral features of its atmosphere. Three transits of HD 209458 were sampled in 2001 with the STIS spectrograph onboard the Hubble Space Telescope (HST). We used the G140M grating with the 52”x0.1” slit. For each transit, three consecutive HST orbits were scheduled such that the first orbit ended before the first contact to serve as a reference, and the two following ones were partly or entirely within the transit.

The background level was systematically increasing in the two-dimensional (2D) images from one exposure to the next within each of the three visits but always remained below 2% of the peak intensity of the stellar signal. We therefore reprocessed the 2D images by using two independent approaches.The resulting difference between both approaches are found to be negligible, showing that systematic errors generated through the background corrections are small compared to the statistical errors.

The geocoronal emission filled the aperture of the spectrograph, allowing us to remove it at the position of the target star. We evaluated its variation both along the slit and from one exposure to another. We concluded that the geocoronal contamination can be removed with high enough accuracy outside the central region (1215.5Å$`<`$$`\lambda `$$`<`$1215.8Å, named ”Geo”). Because of potential problems in this domain, it is excluded from the present analysis.

The three exposures outside the transits and the three entirely within the transits were respectively co-added to improve the signal to noise ratio. An obvious absorption in the hydrogen line profile is detected during the transits, mainly over the blue side of the line, and possibly at the top of the red peak (between -130 km s-1 and +100 km s-1). To characterize this signature better, we have defined two spectral domains: ”In” and ”Out” of the absorption. The ”In” domain covers the interval 1215.15Å-1216.1Å excepted the ”Geo” region. The ”Out” domain is the remaining wavelength coverage within the interval 1214.4Å-1216.8Å. During the transit, the corresponding ”In” to ”Out” flux ratio appears significantly below 1. We derived that the Lyman $`\alpha `$ line is reduced by 15$`\pm `$4% (1$`\sigma `$).

We have investigated the possibility that a bad estimate of the geocoronal correction might cause the signal we detected. the change of the geocoronal correction by +30% to -100% (or even no ”Geo” correction) has a negligible impact on the evaluation of the ”In”/”Out” ratios; the absorption signature is still perfectly visible in all cases and even when no correction at all is applied. This indicates that the signal cannot be a consequence of an improper geocoronal correction. To further show that the tail of the geocorona does not carry the detected transit signal, we looked at the ”Geo”/”Out” signal for the uncorrected spectra. They are random fluctuations around the average: there is no ”transit” signal in the geocoronal variations. We conclude that the geocorona does not contaminate the transit signature seen in the ”In”/”Out” ratio (see Vidal-Madjar and Lecavelier, this book).

Since the HD209458 type is close to solar (G0V), we have evaluated the ”In” over ”Out” ratio in the solar Lyman $`\alpha `$ line profile as measured by the SUMER instrument onboard SOHO (Lemaire et al. 2002) during the last solar cycle from 1996 to 2001. During this time, the total solar Lyman $`\alpha `$ flux varies by about a factor two, while its ”In”/”Out” ratio varies by less than $`\pm `$6%. This suggests that the detected absorption is not of stellar origin but rather due to a transient absorption occurring during the planetary transits.

A bright hot spot on the stellar surface hidden during the planetary transit is also excluded. Such a hot spot would have to contribute about 15% of the Lyman $`\alpha `$ flux over the 1.5% of the stellar surface occulted by the planet, in contradiction with usual Lyman $`\alpha `$ inhomogeneities observed on the Sun (Prinz, 1974). Furthermore, this spot would have to be perfectly aligned with the planet throughout the transit, at the same latitude as the Earths direction, and with a peculiar narrow single-peaked profile confined over the ”In” spectral region.

In summary, the observed 15% Lyman $`\alpha `$ intensity drop is not due to a geocoronal or stellar contamination but corresponds to an occultation by an object of 4.3 Jupiter radii; this is clearly beyond the Roche limit. Furthermore, the spectral absorption width shows independently that the atoms have large velocities relative to the planet. Thus hydrogen atoms must be escaping the planetary atmosphere.

References:

Lemaire, P., Emerich, C. et al. , 2002, ESA SP-508.

Prinz, D. K., 1974, ApJ. 187, 369-375.

Vidal-Madjar, A., et al. 2003, Nature, 422, 143 (and these proceedings)

We thank M. Lemoine, L. Ben Jaffel, C. Emerich, P. D. Feldman, M. K. André and J. McConnell for useful comments, J. Herbert and W. Landsman for useful conversations on STIS data reduction, and J. Valenti for helping in preparing the observations.


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# Preparing high purity initial states for nuclear magnetic resonance quantum computing

## Introduction.

While quantum computing Bennett and DiVincenzo (2000) offers the potential of using new quantum algorithms to tackle problems that are intractable for classical processors, its implementation requires the development of quantum devices, which are as yet unavailable. The most complex implementations of quantum algorithms to date have used techniques adapted from nuclear magnetic resonance (NMR) spectroscopy Cory et al. (1997); Gershenfeld and Chuang (1997); Jones (2001); Vandersypen et al. (2001), but current liquid state NMR approaches cannot be extended to systems with many quantum bits, as it is not possible to prepare pure initial states by directly cooling the spin system into its ground state Warren (1997). Furthermore, it has been shown that current NMR experiments involve only separable states Braunstein et al. (1999), and thus could in principle be described by local hidden variable models.

The conventional approach in NMR quantum computing Jones (2001) is to use an ensemble of spins, and to prepare a pseudo-pure ground state Cory et al. (1997); Jones (2001) of the form

$$\rho =(1\epsilon )\frac{𝟙}{2^n}+\epsilon |00|$$
(1)
where $`𝟙/\mathrm{𝟚}^𝕟`$ is the maximally mixed state of an $`n`$-spin system, and $`\epsilon `$ is the polarization of the state. In the high temperature regime this approach is exponentially inefficient Warren (1997). Furthermore if the polarization lies at or below a critical bound then any apparently entangled states prepared from the pseudo-pure state are in fact separable Braunstein et al. (1999); for two qubits Peres (1996); Horodecki et al. (1996); Horodecki and Horodecki (1996) this bound is $`\epsilon =1/3`$, corresponding to a fractional population of $`1/2`$ in the ground state and $`1/6`$ in each of the three other eigenstates. A radically different approach is to prepare initial states using non-thermal means Jones (2000), e.g., by using the pure singlet nuclear spin state isomer of $`\text{H}_2`$ (called “para-hydrogen”) Bowers and Weitekamp (1986); Natterer and Bargon (1997); Duckett and Sleigh (1999); Duckett and Blazina (2003) as a cold spin-state reservoir.

## Para-hydrogen induced polarization.

A pure singlet nuclear spin state can be described using product operator notation Sørensen et al. (1983) as

$$\frac{1}{2}(\frac{1}{2}E2I_xS_x2I_yS_y2I_zS_z)$$
(2)
where $`E=𝟙𝟙,𝕀_𝕩=\frac{1}{2}(\sigma _𝕩𝟙),𝕊_𝕩=\frac{1}{2}(𝟙\sigma _𝕩)`$ and so on. The existence of para-hydrogen is a consequence of the Pauli principle Shankar (1994), which requires the overall wave function of the molecule to be antisymmetric with respect to particle interchange. Dihydrogen molecules in even rotational states ($`\text{J}=0,\mathrm{\hspace{0.33em}2},\mathrm{}`$) possess an antisymmetric nuclear wave function and correspond to nuclear spin singlets ($`S_0=(||)/\sqrt{2}=\mathrm{\Psi }^{}`$, termed para). Molecules in odd rotational states ($`\text{J}=1,\mathrm{\hspace{0.33em}3},\mathrm{}`$) have symmetric nuclear wave functions and consist of the three nuclear spin triplets ($`T_0=(|+|)/\sqrt{2}=\mathrm{\Psi }^+`$, $`T_1=|`$, and $`T_{+1}=|`$, termed ortho). Note that the $`T_{\pm 1}`$ states are not the same as $`\mathrm{\Phi }^\pm =(|\pm |)/\sqrt{2}`$ (the other two Bell states), but that an equal mixture of $`T_{+1}`$ and $`T_1`$ is also an equal mixture of $`\mathrm{\Phi }^+`$ and $`\mathrm{\Phi }^{}`$.

Isolation of the para-hydrogen spin isomer is possible because spin-isomer interconversion is forbidden by angular momentum selection rules. Adsorption onto a suitable surface breaks the symmetry of the $`\text{H}_2`$ molecules, allowing spin-isomer interchange. The new ortho/para ratio therefore remembers the temperature of the last conversion surface encountered. Upon moving away from this surface interconversion is again suppressed. A temperature of $`20\text{K}`$ is sufficiently low to form the $`\text{J}=0`$ state and hence produce pure para-hydrogen. The resulting para-$`\text{H}_2`$ molecule cannot be used directly, as it is NMR silent due to its high symmetry. By means of a chemical reaction, producing a new molecule, the two hydrogen atoms can be made distinct (I and S) and can be separately addressed. This phenomenon is well known from mechanistic NMR studies of catalytic hydrogenation and hydroformylation, where it is usually referred to as para-hydrogen induced polarization, or PHIP Bowers and Weitekamp (1986); Natterer and Bargon (1997); Duckett and Sleigh (1999); Duckett and Blazina (2003).

In many previously described PHIP experiments the addition process is slow in comparison with the frequency difference between the I and S spins of the reaction product. This causes the off-diagonal terms in the density matrix to dephase, resulting in an equal mixture of singlet and $`T_0`$ triplet states in the spin ensemble Bowers et al. (1990), which is separable Peres (1996); Horodecki et al. (1996); Horodecki and Horodecki (1996). One possible method that has been suggested to overcome this problem is to perform the slow addition while applying an isotropic mixing sequence Levitt et al. (1982) to remove the dephasing effect Hübler et al. (2000). In principle (and neglecting relaxation effects) this should completely conserve the hydrogen spin state, and this method has been used Hübler et al. (2000) to achieve states with $`ϵ0.1`$.

A much simpler approach is to ensure that addition is rapid in comparison with the dephasing and relaxation timescales. This requires addition to a highly reactive species, but a fast reaction would go to completion and the spin system would decohere before the sample could be studied. In this paper we solve this problem by using photochemistry to prepare a reagent which will react instantaneously with para-hydrogen to produce the molecule for examination. This means we can start and stop the formation of the reactive species in a controlled manner. We then show that the resulting two-spin system forms in an almost pure state.

## Experimental methods.

In this study the precursor molecule was $`\text{Ru(CO)}_3\text{(dppe)}`$, where dppe indicates 1,2-bis(diphenylphosphino)ethane. This was prepared from $`\text{Ru}_3(\text{CO})_{12}`$ by warming a benzene solution to $`373\text{K}`$ under 30 atmospheres of CO in the presence of three equivalents of dppe Schott et al. (2002). The $`\text{Ru(CO)}_3\text{(dppe)}`$ was dissolved in $`\text{d}_6`$-benzene in a $`5\text{mm}`$ NMR tube fitted with a Young’s valve to permit attachment to a vacuum line. Dissolved gases were removed by freeze-pump-thaw cycles and the tube was covered in foil to exclude light. Para-hydrogen was prepared at a temperature of $`20\text{K}`$ using a charcoal-based ortho-para interconversion catalyst; at this temperature the thermal state is essentially pure para. The para-hydrogen was then introduced to the sample; as the catalyst is no longer present ortho-para interconversion is suppressed. After warming, shaking ensures that the $`\text{H}_2`$ gas (with a pressure of about 3 atmospheres) dissolves.

The NMR tube was placed in a $`400\text{MHz}`$ NMR spectrometer fitted with a $`{}_{}{}^{1}\mathrm{H}`$/$`{}_{}{}^{31}\mathrm{P}`$ tuned NMR probe equipped for in situ photolysis Godard et al. (2002). (The transfer was performed in a darkened room to prevent premature photolysis by ambient light.) The reaction was initiated by a $`12\text{ns}`$ pulse of $`308\text{nm}`$ UV light (pulse energy $`32\text{mJ}`$) from an MPB Technologies MSX-250 pulsed XeCl excimer laser triggered by the NMR spectrometer. This generates the reactive intermediate $`\text{Ru(CO)}_2\text{(dppe)}`$, in situ from its stable precursor $`\text{Ru(CO)}_3\text{(dppe)}`$ by laser flash photolysis (see Fig. 1). Subsequent reaction of $`\text{Ru(CO)}_2\text{(dppe)}`$ with $`\text{H}_2`$ occurs on the sub-microsecond timescale Cronin et al. (1995) and leads to the product of interest, $`\text{Ru(H)}_2\text{(CO)}_2\text{(dppe)}`$.

The two hydride resonances of the product appear at $`\delta =7.55\text{ppm}`$ (spin I) and $`\delta =6.32\text{ppm}`$ (spin S). For the analysis a spin I selective pulse was implemented using two hard $`90^{}`$ pulses separated by a delay of $`1/(4\delta \nu )`$, where $`\delta \nu =492\text{Hz}`$ is the difference between the resonance frequencies, with relative phases of $`135^{}`$ and with the RF frequency centered on the midpoint of the two resonances. Such pulses, based on Jump and Return sequences, have been described previously Jones and Mosca (1999). The GARP sequence Shaka et al. (1985) was applied throughout signal acquisition to remove couplings to $`{}_{}{}^{31}\mathrm{P}`$ nuclei. To avoid the necessity for complete quantum state tomography Chuang et al. (1998) a filtration sequence was developed which has no effect on the desired singlet state, but dephases most other states.

While the signal produced by the para-hydrogen is easily seen in one scan, the thermal signal is extremely weak and so difficult to measure directly. It was therefore necessary to increase its intensity by increasing the amount of $`\text{Ru(H)}_2\text{(CO)}_2\text{(dppe)}`$ in the sample. This was achieved by applying a further 999 laser pulses to produce more $`\text{Ru(H)}_2\text{(CO)}_2\text{(dppe)}`$. Even then we needed 3072 scans for the calibration spectrum; these were separated by an interval of $`20\text{s}`$, which is much greater than five times the measured $`\text{T}_1`$ of $`1.7\text{s}`$ and so saturation effects can be ignored. The spectra were processed by homewritten software and analysed by integration. The para-hydrogen spectrum comprises a pair of antiphase doublets, which partially cancel Jones (1996), and so direct integration will result in an underestimate of the signal intensity; to reduce such effects the spectrum was J-doubled McIntyre and Freeman (1992) four times before integration. Even after J-doubling and integration slight imbalances were visible between the two multiplets, and these imbalances can be analysed to determine the imbalance between $`T_0`$ and $`T_{\pm 1}`$ triplet states.

## Results.

Laser photolysis of the $`\text{Ru(CO)}_3\text{(dppe)}`$ leads to the product $`\text{Ru(H)}_2\text{(CO)}_2\text{(dppe)}`$. If the two hydrogen nuclei have inherited the nuclear singlet from the para-hydrogen, then a selective $`90^{}`$ $`I_y`$ pulse will yield the observable NMR terms

$$\frac{1}{2}(2I_xS_z+2I_zS_x).$$
(3)
This corresponds to a pair of antiphase doublets, with intensities $`\pm 1/2`$. This pattern is indeed seen (Fig. 2), but to show that we have an essentially pure singlet state it is necessary to determine the intensity of the signal as well as its form. We calibrated our signal against a standard provided by the thermal state of the same spin system, obtained by allowing the spin system to relax. At high temperatures the thermal state is

$$\frac{1}{2}(\frac{1}{2}E+\frac{1}{2}B[I_z+S_z])$$
(4)
where $`B=h\nu /kT`$ and $`\nu `$ is the Larmor frequency of the spins. After a $`90^{}`$ pulse the NMR observable terms are

$$\frac{1}{4}B(I_x+S_x),$$
(5)
that is a pair of inphase doublets with intensity $`B/4`$, so that a pure state will give a signal $`2/B`$ times larger than a thermal state. For our system $`\nu =400\text{MHz}`$ and $`T=295\text{K}`$, and so the para-hydrogen signals could be up to 31028 times more intense than the thermal signals.

In order to examine the form of the signal, we used a filtration sequence (comprising two periods of length $`1/\delta \nu `$, under a field gradient separated by a hard $`90^{}`$ pulse) which is closely related to “twirl” operations Bennett et al. (1996a, b). After this, the density matrix is Bell-diagonal, comprising a mixture of singlet and triplet states, with equal amounts of the parallel-spin triplet states $`T_{+1}`$ and $`T_1`$. Since this sequence had little effect on the spectrum, the initial density matrix had a similar form.

Our results (Fig. 2) show an apparent enhancement of about 77000, significantly higher than expected. This discrepancy arises because the NMR probe is not sensitive to the entire sample, but only to that within the RF coil. The hydride forms within the coil region because of the position of the mirror that introduces the UV light, as confirmed by one-dimensional NMR imaging, but is then distributed throughout the sample by convection and diffusion, so that in the calibration spectrum only a fraction of the hydride is detectable. As expected the directly measured enhancement (that is, before correction) shows a linear dependence on the total sample volume (data not shown). The active volume fraction can be estimated using geometrical arguments based on the relative length of the NMR sample and the RF coil. The actual value depends on the length of the NMR sample, but was 0.368 in the experiment described. After correcting for this active volume fraction the observed enhancement is consistent with a polarization of $`\epsilon =0.916\pm 0.019`$.

## Relaxation.

The measured relaxation and decoherence times of the $`{}_{}{}^{1}\mathrm{H}`$ nuclei in the para-hydrogen state ($`\text{T}_1=1.7\text{s}`$, $`\text{T}_2=0.58\text{s}`$) are indistinguishable from those in the thermal state, indicating that the high polarisation does not affect the relaxation properties of the molecule. No effects of radiation damping were observed, reflecting the extremely low concentration of the hydride.

## Entanglement.

As well as the polarization enhancement, the use of PHIP initializes the system directly into an entangled state. The entanglement threshold of $`1/3`$ is valid only for mixtures of a Bell state with the maximally mixed state (Werner states). Our density matrix could contain arbitrary states mixed with the singlet and the threshold depends on what is mixed in. The states that most effectively destroy the entanglement of the singlet are $`T_0`$ and equal mixtures of $`T_{+1}`$ and $`T_1`$; these are also the only states which survive the filtration sequence.

The positivity of the partial transpose test Peres (1996) is a necessary and sufficient condition for separability for two qubit states Horodecki et al. (1996). It can be shown Horodecki and Horodecki (1996) that for a system comprising a mixture of the singlet and some convex combination of $`T_0`$ and an equal mixture of $`T_{+1}`$ and $`T_1`$ the state will always be entangled if the total amount of singlet exceeds $`1/2`$. Detailed analysis of our data shows that the density matrix is not quite a Werner state: instead the state comprises 93.7% $`S_0`$, 4.5% $`T_0`$, 0.9% $`T_{+1}`$ and 0.9% $`T_1`$. The excess population of $`T_0`$ suggests the presence of some phase decoherence process that we have yet to identify, but this excess has no effect on the entanglement of formation Bennett et al. (1996a); Wootters (1997), which would be 1 for a pure singlet and for our system is $`0.822\pm 0.039`$.

Our results demonstrate that liquid-phase NMR can produce entanglement. The question of whether entanglement really is a necessary resource for universal quantum computers can only be answered by mathematical proofs of their scaling characteristics with and without entanglement. These can only be defined rigorously in the limit as the size of the problem instance (and hence the computer solving it) tends to infinity. Any actual experiment can only be performed on a finite-sized system, and can therefore neither prove nor disprove the correctness of the arguments in Braunstein et al. (1999). We can only show that this particular objection can no longer be levelled at liquid-phase NMR quantum computation.

## Conclusions and further work.

We have shown that para-hydrogen can greatly benefit NMR quantum computing by the generation of almost pure ($`\epsilon =0.916\pm 0.019`$) initial states on demand, without the need for lengthy preparation sequences. To achieve a comparable result by direct cooling would require an unmanageable (in the liquid state) temperature of $`6.4\text{mK}`$ or an impractical magnetic field of $`0.45\text{MT}`$ at room temperature.

Conventional liquid-phase NMR has poor scaling characteristics at low polarization Warren (1997), but our effective spin temperature of less than $`6.4\text{mK}`$ is much less than the $`1\text{K}`$ threshold suggested by Warren for efficient initialization. This approach can in principle be scaled up by adding $`M`$ molecules of para-hydrogen to a single precursor, effectively synthesizing a quantum computer with $`2M`$ qubits in a pure initial state, and we are currently seeking to implement these ideas. We also expect that the ability to rapidly generate highly spin-polarised hydride species on demand will prove useful in other para-hydrogen based studies of reaction mechanisms.

###### Acknowledgements.

We thank the EPSRC for financial support. MSA thanks the Rhodes Trust for a Rhodes Scholarship. HAC thanks MITACS, The Fields Institute and the Canadian NSERC CRO for financial support. We are also grateful for helpful discussions with Prof. R. N. Perutz and Prof. K. Muller-Dethlefs, and experimental advice from P. L. Callaghan and K. A. M. Ampt.


text:
# Observation of Exceptional Points in Electronic Circuits

## Abstract

Two damped coupled oscillators have been used to demonstrate the occurrence of exceptional points in a purely classical system. The implementation was achieved with electronic circuits in the kHz-range. The experimental results perfectly match the mathematical predictions at the exceptional point. A discussion about the universal occurrence of exceptional points – connecting dissipation with spatial orientation – concludes the paper.

A surprising phenomenon occurring in systems described by non-hermitian Hamiltonians has been observed in a number of experiments: the coalescence of two eigenmodes. If the system depends on some interaction parameter $`\lambda ,`$ the value $`\lambda _{\mathrm{EP}}`$ at which the coalescence occurs is called an exceptional point (EP) Kato . At an EP, the eigenvalues *and* eigenvectors show branch point singularities Kato ; Hesa ; BerryEP ; Mondragon ; kors  as functions of $`\lambda .`$ This stands in sharp contrast to two-fold degeneracies, where no singularity but rather a diabolic point BerryDP  occurs. EPs have been described in laser induced ionization of atoms Latinne , in acoustical systems Shuva , and have actually been observed in microwave cavities BrentanoEP ; DemboEP ; DemboCh , in optical properties of certain absorptive media Pancha ; BerryPancha , and in “crystals of light” Oberthaler . The broad variety of physical systems showing EPs indicates that their occurrence is *generic*. So far EPs have been analyzed for the special case of a complex symmetric effective Hamiltonian he99  used for the description of dissipative wave mechanical systems such as in microwave cavities.

The physical interest in EPs is not only due to their universal occurrence in virtually all problems of matrix diagonalization. It is in particular the chiral character associated with the wave functions at the EP heha . This has been experimentally confirmed recently DemboCh  and also thoroughly discussed in optics for anisotropic absorptive media beden . The fascinating point is the the wave function at the EP: not only is there – at the point of the two coalescing energies – one and only one state vector, but – for a complex symmetric matrix – its form is given by

$$|\psi _{\mathrm{EP}}^+=\left(\begin{array}{c}0\\ \mathrm{}\\ i\\ 1\\ 0\\ \mathrm{}\end{array}\right)\mathrm{or}|\psi _{\mathrm{EP}}^{}=\left(\begin{array}{c}0\\ \mathrm{}\\ i\\ 1\\ 0\\ \mathrm{}\end{array}\right).$$
(1)
Only one EP of the pair is accessible in the laboratory as only one is associated with a negative sign of the imaginary part of the energy. The labels of the non-vanishing components in Eq.(1) are the labels of the two coalescing energies. Note that there is no parameter dependence; the form of the state vector is robust. We may associate this form with a circularly polarized wave. For a general non-hermitian matrix the ratio of the two relevant components is no longer $`\pm i`$ but an arbitrary complex number that can in general be associated with an elliptic polarisation beden .

In this letter we report the results of a plain classical experiment where an EP has been identified and so has the orientation that goes with it. It is the case of two coupled damped oscillators. This has been proposed in he03  for two mechanical oscillators. In the quoted paper a discussion of the EPs is extended to general matrices being no longer complex symmetric. In fact, the classical equations of motion for the momenta $`p_j`$ and coordinates $`q_j`$ read for the two mechanical oscillators

$$\frac{\mathrm{d}}{\mathrm{d}t}\left(\begin{array}{c}p_1\\ p_2\\ q_1\\ q_2\end{array}\right)=\left(\begin{array}{c}p_1\\ p_2\\ q_1\\ q_2\end{array}\right)+\left(\begin{array}{c}c_1\\ c_2\\ 0\\ 0\end{array}\right)\mathrm{exp}(i\omega t)$$
(2)
with

$$=\left(\begin{array}{cccc}2g2k_1& 2g& f\omega _1^2& f\\ 2g& 2g2k_2& f& f\omega _2^2\\ 1& 0& 0& 0\\ 0& 1& 0& 0\end{array}\right)$$
(3)
where $`\omega _jik_j,j=1,2`$ are essentially the damped frequencies without coupling and $`f`$ and $`g`$ are the coupling spring constant and damping of the coupling, respectively. The driving force is assumed to be oscillatory with one single frequency and acting on each particle with amplitude $`c_j`$. Here we are interested only in the stationary solution being the solution of the inhomogeneous equation which reads

$$\left(\begin{array}{c}p_1\\ p_2\\ q_1\\ q_2\end{array}\right)=(i\omega )^1\left(\begin{array}{c}c_1\\ c_2\\ 0\\ 0\end{array}\right)\mathrm{exp}(i\omega t).$$
(4)
Resonances occur for the real values $`\omega `$ of the complex solutions of the secular equation

$$det|i\omega |=0$$
(5)
and EPs occur for the complex values $`\omega `$ where

$$\frac{\mathrm{d}}{\mathrm{d}\omega }det|i\omega |=0$$
(6)
is fulfilled together with Eq.(5). Note that $``$ is non-symmetric.

For easy implementation electronic circuits are used rather than the mechanical oscillators. The momenta and coordinates are replaced by voltage and current, respectively. The unperturbed undamped frequencies are given by $`\omega _j^2=1/(L_jC_j)`$ with $`L`$ and $`C`$ being the inductance and capacitance, while damping and coupling are effected by resisters and mutual inductance. To allow for complex values of the effective inductance, resisters have been used in parallel to the inductance.

The actual experimental set-up is shown in Figure 1. The two circuit parameters that can be changed are the circuit capacitance $`C_p`$ and the parallel resistance $`R_p`$. Standard electronic components were used to construct the circuit. The component values are summarized in Table 1. The two inductors consist of multi-layer cylindrical air core windings wound onto PVC plastic coil formers. The coils are placed next to each other with their geometric axes aligned. The distance between them can be varied in order to change the coupling, i.e. the mutual inductance of the two coils.

Input voltage signals $`v_A`$ and $`v_B`$ are connected to ports $`A`$ and $`B`$ of the circuit and are used to excite the system. The circuit response is given by the input currents $`i_A`$ and $`i_B`$ into ports $`A`$ and $`B`$, respectively. The two input currents can be determined by measuring the voltage drop over the series resistances $`R_1`$ and $`R_2`$. Using Ohm’s Law the currents can be calculated.

The input ports $`A`$ and $`B`$ of the circuit have to be excited by ideal voltage sources. In a practical set-up the excitation voltage sources must have output impedances, $`Z_A`$ and $`Z_B`$, that are much lower than the input impedances of the two circuit ports. The minimum input impedance of ports $`A`$ and $`B`$ are approximately $`R_1`$ and $`R_2`$, respectively. Buffers are used to reduce the signal impedance, such that $`Z_AR_1`$ and $`Z_BR_2`$.

A microprocessor is used to enable automatic multiple data collection. The microprocessor interfaces to a PC and varies the values of two circuit components $`C_p`$ and $`R_p`$. The input currents are measured with a digital oscilloscope. The oscilloscope is connected to the same PC as the microprocessor. The data from the oscilloscope is read directly into the PC where it is processed. The complete experiment is controlled with a software package called LabVIEW. A program written in LabVIEW is responsible for communicating with the microprocessor and the digital oscilloscope and processing the measurement data.

The first step in the measurement process is to determine the system Eigenvalues. The Eigenvalues can be determined from the system’s frequency response, i.e. the system’s spectrum. The frequency response $`F_A(\omega )`$ of the system at port $`A`$ is given by nilss

$$F_A(\omega )=\frac{I_A(\omega )}{V_A(\omega )}=\frac{{\displaystyle \underset{i=0}{\overset{M}{}}}a_i\omega ^i}{{\displaystyle \underset{i=0}{\overset{N}{}}}b_i\omega ^i},$$
(7)
with $`MN`$. Here $`V_A(\omega )`$ and $`I_A(\omega )`$ are the spectra of the applied voltage signal and the input current response at port $`A`$, respectively. A similar expression holds for the frequency response at port $`B`$. For the circuit in Figure 1, it is $`N=M=4`$. The resonance frequencies are the zeros of the denominator in Eq.(7).

The system’s frequency response can be determined by either performing measurements in the frequency or time domain. Time domain measurements yield more accurate results compared to frequency domain measurements. For a time domain measurement the system is excited by a short voltage pulse. The resulting response of the input current at a port is the impulse response of the system for that port. The Fourier transform of the impulse response is equal to the system’s frequency response. The frequency response depends on the measurement configuration, i.e. the port where the impulse response is measured and the relative amplitude of the excitation pulse at ports $`A`$ and $`B`$. In Eq.(7) only the roots of the numerator are dependent on the measurement configuration. The roots of the denominator, i.e. the eigenvalues, are independent of different measurement configurations.

In a practical set-up it is not possible to generate infinitely short pulses. However, the pulse width $`t_p`$ must be small compared to the response time of the system. A valid impulse response must obey

$$t_p\frac{1}{\mathrm{max}(|\omega _i|)},$$
(8)
with $`\mathrm{max}(|\omega _i|)`$ the eigenvalue with the largest modulus.

For this experiment both ports $`A`$ and $`B`$ where excited by the same voltage pulse. The input current into port $`A`$ was measured. Applying a Fourier transform to the measured impulse response current the frequency response of the system is obtained. By fitting Eq.(7) to the measured data the coefficients $`a_i`$ and $`b_i`$ can be determined and the resulting eigenvalues of the system calculated.

The measured eigenvalues for different values of $`R_p`$ and $`C_p`$ are plotted on the complex energy plane in Figure 2. Only two of the four eigenvalues of the system are plotted for each $`R_p`$ and $`C_p`$ value pair. The other two eigenvalues are mirrored with respect to the imaginary axis. Three resistance values were used, $`R_p=430`$, $`R_p=470`$ and $`R_p=510`$. For each resistance value the capacitance was changed from $`57.0\mathrm{nF}`$ to $`72.0\mathrm{nF}`$ in steps of $`0.22\mathrm{nF}`$. The resulting locus of eigenvalues repel from a point in the energy plane, which is the singular point of the system. The direction of each locus for an increasing value of $`C_p`$ is indicated in Figure 2. We denote the value of the frequency at the singular point by $`S_1`$ and find $`S_192000i11500`$ as indicated by a cross in Figure 2. A second singular point $`S_2`$ (not shown) is also measured and is mirrored with respect to the imaginary axis of the complex energy plane, i.e. $`iS_1=(iS_2)^{}`$. The measurement error is less than $`6\%`$.

In order to measure the system phase, the system has to be excited with a steady-state sinusoidal signal. A real sinusoidal signal always consists of two frequency components $`\omega _1`$ and $`\omega _2`$ for which $`i\omega _1=(i\omega _2)^{}`$. Hence, to measure the system phase at the singular point, the system is excited with two complex frequencies equal to the two singular point values $`S_1`$ and $`S_2`$. Furthermore, the circuit values of $`R_p`$ and $`C_p`$ are set to obtain eigenvalues as close as possible to the two singular points. The excitation signals at port $`A`$ and $`B`$ have the form:

$$v(t)=C\mathrm{sin}(\omega _0t+\varphi _v)e^{\gamma _0t},$$
(9)
with $`\omega _0=|\mathrm{}(S_1)|=|\mathrm{}(S_2)|`$ and $`\gamma _0=\mathrm{}(S_1)=\mathrm{}(S_2)`$. The phase of the signal is $`\varphi _v`$ and the amplitude $`C`$. For the measured system the value of $`\gamma _0`$ is positive ($`\gamma 11500s^1`$). This implies a decaying sinusoidal signal.

The aim of the experiment is to measure the steady-state phase difference $`\mathrm{\Delta }\varphi _i`$ between the two input currents $`i_A`$ and $`i_B`$. This is achieved by measuring the steady-state current response at the two ports simultaneously. The system is linear and the current response will have the same form as the excitation voltage in Eq.(9). The phase of the two input currents, $`\varphi _{iA}`$ and $`\varphi _{iB}`$, can be extracted by fitting Eq.(9) to each of the measured current responses. The amplitude and phase are the fitting parameters. The phase difference is then simply $`\mathrm{\Delta }\varphi _i=\varphi _{iA}\varphi _{iB}`$.

However, the signal in Eq.(9) is not a power signal, i.e. it does not have a finite power content. It is therefore not possible in practice to generate such a signal. To perform the phase measurement the excitation is switched on at $`t=t_0`$. For $`t<t_0`$ the signal is zero. The on-set of the signal at $`t=t_0`$ introduces a decaying transient response. A reliable measurement of the steady-state phase can only be performed at $`tt_0\gamma _0^1`$, where the transient response has decayed and can be neglected compared to the steady-state response.

To generate signals as described by Eq.(9) the circuit values of the circuit in Figure 1 were so chosen that singular points and eigenvalues are obtained within the audible frequency range. This enables the excitation signals to be generated with a standard computer sound card. LabVIEW is again used to drive the sound card of the PC and generate any arbitrary signal within the audible frequency range ($`20\mathrm{Hz}`$ to $`20\mathrm{kHz}`$). The stereo output of a computer sound card can be used to generate two different signals simultaneously.

Finally, the steady-state phase difference $`\mathrm{\Delta }\varphi _i`$ between the input currents was measured while exciting both ports. The phase difference $`\mathrm{\Delta }\varphi _v`$ between the two excitation signals was varied from 0 to $`2\pi `$ radians. In Figure 3 the measured current phase difference $`\mathrm{\Delta }\varphi _i`$ is plotted as a function of the excitation phase difference $`\mathrm{\Delta }\varphi _v`$. Also shown is the phase difference between the two input currents, $`i_A`$ and $`i_B`$, and the excitation voltage $`v_B`$ at port B. The measured phase difference $`\mathrm{\Delta }\varphi _i`$ is largely independent of the excitation phase difference $`\mathrm{\Delta }\varphi _v`$ with a value of approximately $`\frac{\pi }{2}`$ and a measurement error of $`5\%`$.

As far as the results are concerned we emphasize in particular two points: (i) the similarity of Fig.2 with the corresponding figure for instance in Latinne  or DemboEP  is striking; here it refers to electronic circuits, in the quoted papers to atomic physics or microwave cavities, respectively; (ii) the measured phase difference $`\pi /2`$ which is independent of the phase of the excitation, underlines once again the universal and robust chiral character of the state vector at the EP. We mention, that owing to the non-symmetric nature of the matrix considered (see Eq.(3)) there is in fact a slight deviation he03 . For the parameters chosen the precise quotient of the amplitudes actually is $`0.08+i1.99\mathrm{}`$ and not $`i`$ as in Eq.(1). In other words, there is a slight deviation from the circular toward an elliptic polarization. Yet an orientation prevails.

In this, like in all other experiments where EPs have been observed, dissipation is playing a foremost role. In fact, in quantum mechanics or optics, only absorption enables access in the laboratory to the singularity in the complex plane. And even in the experiment described in the present paper, where the underlying matrices are no longer symmetric, dissipation is crucial to give rise to an EP. The decay of the states provides a direction of the time axis. In classical and quantum systems absorption – and decoherence in the latter case legzu  – occurs due to the interaction with the environment, the presence of the open channels is effectively described by complex interaction parameters he99 ; weid  or, as in the present case, explicitly by Ohmic resisters.

In turn, the wave function at the EP is usually chiral in character as has been discussed in heha  and confirmed experimentally the first time in DemboCh . We see here an intrinsic connection – provided by the mathematics of an EP – between the direction of time and a given direction in space. In fact, the present experiment can serve to define a direction in one dimensional space. At the EP, it is the one oscillator whose phase is leading while the phase of the other is lagging. These roles are fixed unequivocally for a given parameter set, unrelated to space. Viewing the oscillators placed along a straight line an orientation is defined along this line. This is not trivial and is caused by the mechanism at an EP: one, and only one-and-the-same oscillator has the leading phase, and this feature is cast in stone by a system that has no a priory spatial orientation. It is dissipation that brings about spatial orientation.

This does not mean, at this stage, that a classical set-up can provide a distinction between left and right. One is tempted to find a truly three-dimensional setting where one EP might do just that.

The authors ackowledge financial support by the South African National Research Foundation. They are grateful to H.B. Geyer for a critical reading of the manuscript.


text:
# References

Pointwise estimates of a solution

of some boundary value problem

for the Emden-Fowler equation

Burskii I.V.

Donetsk National University, Ukraine

Introduction

In this paper we will consider the Dirichlet problem for the well-known Emden-Fowler equation. It will obtain several pointwise estimates of a solution of the problem:

$$\mathrm{\Delta }u+|u|^{q1}u=0,q>1,x\mathrm{\Omega }=B_1\backslash B_d$$
(1)
$$u=0|x|=1$$
(2)
$$u=k|x|=d$$
(3)
for the case $`n>2,1<q<\frac{n+2}{n2}`$.

The similar equation will be considered

$$\mathrm{\Delta }u+|u|^{q1}u=0,q>1,x\mathrm{\Omega }=B_1\backslash B_d$$
(4)
and the Laplace equation for a comparison

$$\mathrm{\Delta }u=0$$
(5)
with the same boundary value conditions (2) and (3).

The first part of the paper is devoted to some general statements on existence and uniqueness of the solution. In the second part we obtain estimates of a solution that follow from the definition of a generalization solution and classical inequalities. By means of the same arguments there was obtained a comparison of estimate for solution of the problem $`(\text{1}),(\text{2}),(\text{3})`$ with estimate for solution of the problem $`(\text{5}),(\text{2}),(\text{3})`$. The main theorem of this part is:

Theorem 1. For $`n>2,1<q<\frac{n+2}{n2}`$

1) The solution of the problem (1), (2), (3) satisfies the estimate:

$$u(x)(c_1k+c_2k^{q1}d^{\mathrm{\hspace{0.17em}2}})\left(\frac{d}{|x|}\right)^{n2}$$

2) the solution of the problem (5), (2), (3) and positive spherically symmetric solution of the problem (4), (2), (3) satisfies the estimate:

$$u(x)ck\left(\frac{d}{|x|}\right)^{n2}.$$

In the third part it is suggested a method that based on comparison theorems and permit to obtain both upper and lower estimates which have some explicit constants.

Theorem 2. For the same $`n`$ and $`q`$

1) the solution of the problem $`(\text{1}),(\text{2}),(\text{3})`$ has the following estimates

$$C_1x^{2n}+C_2x^2+C_3u(x)k\frac{x^{2n}1}{d^{2n}1}$$

Here $`C_1,C_2,C_3`$ are some explicit constants (see formulae (24), (25)) in the case of small $`x`$ and $`d`$ coefficient $`C_1`$ has the following principal term:

$$\frac{k\frac{k^q}{n(n2)}}{d^{2n}1}.$$

The left side may have only restricted application, when $`k`$ is not a big constant.

2) Positive spherical solution of the problem (4), (2), (3) has the following estimate

$$u(x)k\frac{x^{2n}1}{d^{2n}1}.$$

If besides this solution is bounded above by constant $`k`$ then the estimate holds

$$C_1^{}x^{2n}+C_2^{}x^2+C_3^{}u(x)k\frac{x^{2n}1}{d^{2n}1}.$$

with constants $`C_1^{},C_2^{},C_3^{}`$. Here for small $`d`$ the coefficient $`C_1^{}`$ has the principal term:

$$\frac{k+\frac{k^q}{n(n2)}}{d^{2n}1}.$$

The estimates that were obtained in theorems and those of similar to them have important significance for studying nonlinear elliptic boundary value problems in domain with finely granulated boundary (see ). Equations (1) and (4) have also important physical applications. They can be met in astrophysics in the form of Emden equation and in atomic physics in the form of the Fermi-Thomas equation. Remark that the question of nonuniqueness for equation (4) was studied by S.Pohozhaev in .

1. Some general remarks.

Further we will consider a wide enough class of solutions $`C^2(\overline{\mathrm{\Omega }})`$ , that is spherically symmetric if it won’t be underlined otherwise.

Remark, at first, that there exists some generalized solution $`u`$ (see the equality (7) for the equation (1)) from the Sobolev space $`W_0^{1,2}(\mathrm{\Omega })`$ of homogeneous Dirichlet problem for the case of $`1<q<\frac{n+2}{n2}`$ as it flows out from theorem 4.1 in  (In this case for $`n>2`$ we have $`W_0^{1,2}(\mathrm{\Omega })L_q(\mathrm{\Omega })`$). For nonhomogeneous boundary data one may carry on the same arguments for a remainder $`u\chi `$.

Remark, secondly, that any generalized solution of homogeneous Dirichlet problem is arbitrarily smooth function because it assumes a raising of the smoothness by virtue of the ellipticity. Indeed, if we carry over the term $`u^{q1}|u|`$ into the right-part side of the equation and we will suppose it belongs to any space then the same $`u`$ as the solution of equation from left-part side with known right-part side will a function from more smooth space.

Note, more, that our boundary value problem assumes only unique solution for the equation (1) or (5) by virtue of usual arguments with the maximum principle. Therefore each solution of the problems (1), (2), (3) or (1), (2), (5) is spherically symmetric solution which satisfies the equation

$$u^{\prime \prime }+\frac{n1}{r}u^{}=u^q.$$

because respective boundary value problem (see (17)) has unique solution.

Let us, at last, give a proof that our solution of (1) is necessarily a positive function. Indeed, let the function $`u`$ be negative at some point. Then it has a minimum at some point $`x_0`$. At this point we have $`u(x_0)=0,\mathrm{\Delta }u(x_0)>0`$ but the right-side part of the equation is negative. Therefore $`u>0`$.

2. The obtaining of pointwise estimates of Laplace

equation solution and Emden-Fouler equation

solution by means of the Mozer’s inequality.

Here we will prove the theorem 1. We consider the boundary value problem (2), (3) for the equation (1) and for convenience below we will compare calculations for equations (5). And then we will remark the case of the equation (4).

1). First, we will obtain some auxiliary estimates of expressions

$$\underset{\mathrm{\Omega }}{}\left|\frac{u}{x}\right|^2𝑑x\text{and}\underset{\mathrm{\Omega }}{}\left(\left|\frac{u}{x}\right|^2+u^q\right)𝑑x.$$

For this goal let us write integral identities for the equations (5) and (1) respectively that we will write as equalities

$$\underset{i=1}{\overset{n}{}}\underset{\mathrm{\Omega }}{}\frac{u}{x_i}\frac{\varphi }{x_i}𝑑x=0,$$
(6)
$$\underset{\mathrm{\Omega }}{}\left\{\frac{u}{x_i}\frac{\varphi }{x_i}+u^{q1}\varphi \right\}𝑑x=0$$
(7)
that hold for all $`\varphi W_0^{1,2}(\mathrm{\Omega })`$ Here we denote by $`\varphi W_0^{1,2}(\mathrm{\Omega })`$ the usual Sobolev space of functions in $`\mathrm{\Omega }`$, that are square integrable with their first derivatives and that equal to zero on the boundary.

Let us take the function $`\varphi `$ as the following

$$\varphi (x)=u(x)k\omega \left(\frac{|x|}{d}\right)2d<1$$

where $`\omega (s)C_0^{\mathrm{}}(𝐑^+),𝐑^+=[0,+\mathrm{})`$ is a function with properties $`\omega (s)=1,s[0,1]`$; $`\omega (s)=0,s[2,\mathrm{})`$; $`0<\omega (s)<1,s(1,2)`$.

Remark, the function $`\varphi (x)`$ is vanished for $`|x|=1,|x|=d`$ and

$$\underset{\mathrm{\Omega }}{}\left|\frac{u}{x}\right|^2𝑑x=k\underset{\mathrm{\Omega }}{}\underset{i}{}\frac{u}{x_i}\frac{\omega }{x_i}\left(\frac{|x|}{d}\right)dx$$

It is obvious that the estimate

$$\left|\frac{\omega }{x_i}\left(\frac{|x|}{d}\right)\right|=\left|\omega ^{}\left(\frac{|x|}{d}\right)\frac{1}{d}\frac{x_i}{|x|}\right|\frac{C_1}{d}$$

.

Let us use together with well-known inequality $`abϵa^2+\frac{b^2}{ϵ}`$:

$$k\underset{\mathrm{\Omega }}{}\underset{i}{}\frac{u}{x_i}\frac{\omega }{x_i}\left(\frac{|x|}{d}\right)dxkn\underset{d|x|2d}{}\left|\frac{u}{x}\right|\frac{C_1}{d}𝑑x$$

$$ϵ\underset{\mathrm{\Omega }}{}\left|\frac{u}{x}\right|^2𝑑x+\frac{1}{ϵ}k^2n^2\frac{C_1^2}{d^2}\underset{d|x|2d}{}𝑑x.$$

From here we have (for the equation (6))

$$\underset{\mathrm{\Omega }}{}\left|\frac{u}{x}\right|^2𝑑xC_2k^2d^{n2}$$
(8)
Let us now obtain an estimate for $`\underset{\mathrm{\Omega }}{}(\left|\frac{u}{x}\right|^2+u^q)𝑑x,`$ where $`u`$ is a solution of (7). To this end we substitute the same function $`\varphi (x)=u(x)k\omega \left(\frac{|x|}{d}\right)`$ into integral identity (7):

$$\underset{\mathrm{\Omega }}{}\left(\left|\frac{u}{x}\right|^2+u^q\right)𝑑x=k\underset{\mathrm{\Omega }}{}\underset{i=1}{\overset{n}{}}\frac{u}{x_i}\frac{\omega }{x_i}\left(\frac{|x|}{d}\right)dx+k\underset{\mathrm{\Omega }}{}u^{q1}\omega \left(\frac{|x|}{d}\right)𝑑x$$

$$\underset{d|x|2d}{}\left|\frac{u}{x}\right|kn\frac{C_1}{d}𝑑x+\underset{\mathrm{\Omega }}{}u^{q1}k\omega \left(\frac{|x|}{d}\right)𝑑x.$$

We used here previously obtained estimate for $`\left|\frac{\omega }{x_i}\left(\frac{|x|}{d}\right)\right|`$.

Then for the first term we use the inequality $`ab\frac{a^2}{2}+\frac{b^2}{2}`$ and for the second one the same inequality but with $`ϵ`$:

$$\frac{ϵab}{ϵ}\frac{ϵ^pa^p}{p}+\frac{b^r}{ϵ^rr},$$

where we take $`p=q/(q1),r=q`$ and the constant $`ϵ`$ is chosen so that $`ϵ^p/p=1/2`$. We continue the inequality:

$$\underset{d|x|2d}{}\left|\frac{u}{x}\right|kn\frac{C_1}{d}𝑑x+\underset{\mathrm{\Omega }}{}u^{q1}k\omega \left(\frac{|x|}{d}\right)𝑑x$$

$$\frac{1}{2}\underset{d|x|2d}{}\left|\frac{u}{x}\right|^2𝑑x+\frac{k^2n^2}{2}\underset{d|x|2d}{}\frac{C_1^2}{d^2}𝑑x+\frac{1}{2}\underset{\mathrm{\Omega }}{}u^q𝑑x+C_2\underset{d|x|2d}{}k^q\omega ^q𝑑x.$$

hence we have finally

$$\underset{\mathrm{\Omega }}{}\left(\left|\frac{u}{x}\right|^2+u^q\right)𝑑xC_1k^2d^{n2}+C_2k^qd^n,$$
(9)
where $`C_1,C_2`$ are some new constants.

2). Now we get over some auxiliary estimate of expression $`\underset{\left\{u<\mu \right\}}{}\left|\frac{u}{x}\right|^2𝑑x`$ where $`\mu :0<\mu <k`$. Take as $`\varphi `$ the function $`\varphi =\text{min}\{u(x),\mu \}\frac{\mu }{k}u(x)`$ and substitute it at first into (6) and then into (7).

It is easy to see that the function $`\varphi (x)`$ vanish for $`|x|=1,|x|=d`$ and

$$\frac{}{x}\text{min}\{u(x),\mu \}=\{\begin{array}{c}u/x,\text{ if }\{u<\mu \},\hfill \\ \\ 0,\text{ if }\{u>\mu \}\hfill \end{array}$$

$$\underset{\left\{u<\mu \right\}}{}\left|\frac{u}{x}\right|^2𝑑x=\frac{\mu }{k}\underset{\mathrm{\Omega }}{}\left|\frac{u}{x}\right|^2𝑑x.$$

By using (8) we obtain the necessary estimate (for (6))

$$\underset{\left\{u<\mu \right\}}{}\left|\frac{u}{x}\right|^2𝑑xC_2\mu kd^{n2}.$$
(10)
On the same way we can obtain the following estimate by means of the substitution $`\varphi `$ into (7) and then using (9):

$$\underset{\left\{u<\mu \right\}}{}\left|\frac{u}{x}\right|^2𝑑x+\underset{\left\{u<\mu \right\}}{}u^q𝑑x+\mu \underset{\left\{u<\mu \right\}}{}u^{q1}𝑑x=$$

$$=\frac{\mu }{k}\underset{\mathrm{\Omega }}{}\left(\left|\frac{u}{x}\right|^2+u^q\right)𝑑x\frac{\mu }{k}(C_2k^2d^{n2}+C_3k^qd^n)$$

Thus, we come to the estimate for the equation (7)

$$\underset{\left\{u<\mu \right\}}{}\left|\frac{u}{x}\right|^2𝑑x+\underset{\left\{u<\mu \right\}}{}u^q𝑑x+\mu \underset{\left\{u<\mu \right\}}{}u^{q1}𝑑x\mu (C_2kd^{n2}+C_3k^{q1}d^n)$$
(11)
3). In order to obtain a final estimate of the maximum module of solution we will use Mozer’s method (, , ). It is valid the inequality

$$\underset{\mathrm{\Gamma }_\rho }{\mathrm{max}}|u(x)|^2\frac{C}{\rho ^n}\underset{\stackrel{~}{\mathrm{\Gamma }}(\rho )}{}u^2(x)𝑑x,$$
(12)
where $`\mathrm{\Gamma }_\rho `$ is a spherical layer between spheres of radiuses $`\rho +ϵ`$ and $`\rho ϵ`$, $`\stackrel{~}{\mathrm{\Gamma }}(\rho )`$ is a wider spherical layer which encloses the layer $`\mathrm{\Gamma }_\rho `$. We will need the following inequality of a type by Fridrichs or Poincare

$$\underset{B(\rho )}{}|u(x)|^pC\rho ^p\underset{B(R)}{}\left|\frac{u}{x}\right|^2𝑑x,\text{ where }\rho <R$$
(13)
Let us get over the main part of the calculations

$$\underset{\mathrm{\Gamma }(\rho )}{}u^2(x)𝑑x=\underset{\mathrm{\Gamma }(\rho )}{}\left[min\{u(x),\mu \}\right]^2\underset{B(\rho +ϵ)}{}min^2\{u(x),\mu \}𝑑x$$

$$C\rho ^2\underset{\left\{u<\mu \right\}}{}\left|\frac{u}{x}\right|^2𝑑x,\mu =\underset{\mathrm{\Gamma }_\rho }{\mathrm{max}}u(x).$$
(14)
From (12), (14) and (10) we have

$$\mu ^2C\frac{\rho ^2}{\rho ^n}\mu kd^{n2}$$

$$\mu Ck\left(\frac{d}{\rho }\right)^{n2}$$

$$\underset{|x|=\rho }{\mathrm{max}}|u(x)|Ck\left(\frac{d}{\rho }\right)^{n2}.$$

Because $`\rho `$ can be an arbitrary number between $`d`$ and 1, for the Laplace equation (6) one may read the following pointwise estimate

$$u(x)max|u(x)|Ck\left(\frac{d}{|x|}\right)^{n2}.$$
(15)
Now, if one do the same for the equation (7), i.e. if one uses (12), (14) and (11), then he obtains

$$\mu C_1k\left(\frac{d}{\rho }\right)^{n2}+C_2k^{q1}d^2\left(\frac{d}{\rho }\right)^{n2}$$

and finally

$$u(x)\mathrm{max}|u(x)|C_1k\left(\frac{d}{|x|}\right)^{n2}+C_2k^{q1}d^2\left(\frac{d}{|x|}\right)^{n2}$$
(16)
Consider at last the case of the equation (4). For this goal let us write integral identity for the equation (4)

$$\underset{\mathrm{\Omega }}{}\left\{\frac{u}{x_i}\frac{\varphi }{x_i}u^{q1}\varphi \right\}𝑑x=0,$$

that holds for all $`\varphi W_0^{1,2}(\mathrm{\Omega }).`$ Here we do the same steps 1),2) and 3) as in the case of the equation (5) without any problems because the term with $`u^q`$ is nonpositive. Therefore we obtain the same estimate as for the equation (5).

The theorem 1 is proved.

3. Some way of obtaining of upper and lower estimates

of a solution of the Dirichlet boundary value problem

for the Emden-Fouler equation.

We will consider a spherically symmetric solution of the problem (1), (2), (3) or problem (4), (2), (3) belonging to the space $`C^2(\overline{\mathrm{\Omega }})`$ under condition $`1<q<(n+2)/(n2)`$. (see section 2). Firstly, let remark that if $`U(x)=u(|x|)`$ is the existing smooth solution of the problem (1), (2), (3) then the function $`u(r)`$ satisfies the equation

$$u^{\prime \prime }+\frac{n1}{r}u^{}=|u|^{q1}u.$$

The proof flows out from an usual transfer to spherical variables. By means of solution positiveness our problem can be written as

$$\{\begin{array}{c}u^{\prime \prime }+\frac{n1}{r}u^{}=u^q\hfill \\ u(1)=0,u(d)=k.\hfill \end{array}$$
(17)
Now let us formulate the main auxiliary result of this point.

Lemma 1. Let the functions $`\widehat{u}_1`$, $`\widehat{u}_2`$ be positive functions and the functions $`u_1`$, $`u_2`$ be solutions of the following problems

$$\{\begin{array}{c}u_1^{\prime \prime }+\frac{n1}{r}u_1^{}=\widehat{u}_1^q,\hfill \\ \\ u_1(1)=0,u_1(d)=k,\hfill \end{array}$$
(18)
$$\{\begin{array}{c}u_2^{\prime \prime }+\frac{n1}{r}u_2^{}=\widehat{u}_2^q,\hfill \\ \\ u_2(1)=0,u_2(d)=k.\hfill \end{array}$$
(19)
Then $`\widehat{u}_1\widehat{u}_2`$ implies $`u_2u_1`$.

Proof. Let us consider the remainder of equations $`(\text{19})(\text{18})`$. After subtraction we will have

$$(u_2u_1)^{\prime \prime }+\frac{n1}{r}(u_2u_1)^{}=\widehat{u}_2^q\widehat{u}_1^q0,$$

$$u_2(1)u_1(1)=0,u_2(d)u_1(d)=0.$$

Let $`u=u_2u_10`$ at some point $`r`$. Then it has a maximum at some point $`r_0`$. At this point we have $`u^{}(r_0)=0,u^{\prime \prime }(r_0)<0`$ but the right-side part of the equation is positive. Therefore $`u0`$ that is $`u_2u_1`$.

Let us pass to description of the above-mentioned method.

Corollary 1.  Let $`u`$ be a solution of the problem (17) and $`u_0`$ be any function that $`u_0u`$. Let $`u_1`$ be a solution of the problem

$$\{\begin{array}{c}u_1^{\prime \prime }+\frac{n1}{r}u_1^{}=u_0^q\hfill \\ u_1(1)=0,u_1(d)=k.\hfill \end{array}$$
(20)
Then $`uu_1`$.

For proof we apply the lemma to the problems (17) and (20).

Corollary 2.  Let $`u`$ be a solution of the problem (17) and $`u_1`$ be any function that $`u_1u`$. Let $`u_2`$ be a solution of the problem

$$\{\begin{array}{c}u_2^{\prime \prime }+\frac{n1}{r}u_2^{}=u_1^q\hfill \\ u_2(1)=0,u_2(d)=k.\hfill \end{array}$$
(21)
Then $`uu_2`$.

For proof we apply the lemma 1 to the problems (17) and (21).

Let us consider our second problem with equation (4) that can be written as

$$\{\begin{array}{c}u^{\prime \prime }+\frac{n1}{r}u^{}=u^q\hfill \\ u(1)=0,u(d)=k.\hfill \end{array}$$
$`(17^{})`$
Lemma 2. Let the functions $`\widehat{u}_1`$, $`\widehat{u}_2`$ be positive functions and the functions $`u_1`$, $`u_2`$ be solutions of the following problems

$$\{\begin{array}{c}u_1^{\prime \prime }+\frac{n1}{r}u_1^{}=\widehat{u}_1^q,\hfill \\ \\ u_1(1)=0,u_1(d)=k\hfill \end{array}$$

$$\{\begin{array}{c}u_2^{\prime \prime }+\frac{n1}{r}u_2^{}=\widehat{u}_2^q,\hfill \\ \\ u_2(1)=0,u_2(d)=k\hfill \end{array}$$

Then $`\widehat{u}_1\widehat{u}_2`$ implies $`u_1u_2`$.

The proof is analogous to the proof of the lemma 1.

Corollary 3.  Let $`u`$ be a solution of the problem $`(17^{})`$ and $`u_0`$ be any function which $`u_0u`$. Let $`u_1`$ be a solution of the problem

$$\{\begin{array}{c}u_1^{\prime \prime }+\frac{n1}{r}u_1^{}=u_0^q,\hfill \\ u_1(1)=0,u_1(d)=k.\hfill \end{array}$$

Then $`u_1u`$.

Corollary 4.  Let $`u`$ be a solution of the problem $`(17^{})`$ and $`u_1`$ be any function which $`u_1u`$. Let $`u_2`$ be a solution of the problem

$$\{\begin{array}{c}u_2^{\prime \prime }+\frac{n1}{r}u_2^{}=u_1^q\hfill \\ u_2(1)=0,u_2(d)=k.\hfill \end{array}$$

Then $`u_2u`$.

Thus, we can obtain a set of estimates of the solution $`u`$, lower and upper.

For further applications we do some calculations. Consider the problem

$$\{\begin{array}{c}w^{\prime \prime }+\frac{n1}{x}w^{}=f(x)\hfill \\ w(1)=0,w(d)=k.\hfill \end{array}$$

If denote $`f(x)=u^q,w=u`$ then equality (17) can be written as such equation. Solving such ordinary linear differential equation and boundary value problem as usually, we receive

$$w(x)=\underset{x}{\overset{1}{}}t^{1n}\underset{t}{\overset{1}{}}\tau ^{n1}f(\tau )𝑑\tau 𝑑t+(kD)\frac{x^{2n}1}{d^{2n}1},$$
(22)
where $`D=\underset{d}{\overset{1}{}}t^{1n}\underset{t}{\overset{1}{}}\tau ^{n1}f(\tau )𝑑\tau 𝑑t.`$

Bring some calculations based on this approach.

I 1). Let $`u_0=0`$ for the equation (1). Because $`u_0u`$ we have $`uu_1`$ from the corollary 1, that

$$u(x)k\frac{x^{2n}1}{d^{2n}1}$$
(23)
I 2) Now for the equation (1) we would like to take $`u_1=k`$ because $`uk`$. We will receive

$$u_2=\underset{x}{\overset{1}{}}t^{1n}\underset{t}{\overset{1}{}}\tau ^{n1}k^q𝑑\tau 𝑑t+(kD_0)\frac{x^{2n}1}{d^{2n}1},$$

$$D_0=\underset{d}{\overset{1}{}}t^{1n}\underset{t}{\overset{1}{}}\tau ^{n1}k^q𝑑\tau 𝑑t=\frac{k^q}{n}\left[\frac{1}{2n}\frac{d^{2n}}{2n}\frac{1}{2}+\frac{d^2}{2}\right]=$$

$$=\frac{k^q}{2n(n2)}(2d^{2n}+(n2)d^2n).$$

Denote

$$\stackrel{~}{C}_1=\frac{k^q}{2n(n2)},\stackrel{~}{C}_2=\frac{kD_0}{d^{2n}1},$$
(24)
then

$$u_2=\stackrel{~}{C}_1(2x^{2n}+(n2)x^2n)+\stackrel{~}{C}_2(1x^{2n})=$$

$$(2\stackrel{~}{C}_1\stackrel{~}{C}_2)x^{2n}+\stackrel{~}{C}_1(n2)x^2+(\stackrel{~}{C}_2n\stackrel{~}{C}_1)=C_1x^{2n}+C_2x^2+C_3$$
(25)
and corollary 2 says

$$uC_1x^{2n}+C_2x^2+C_3.$$

Here for small $`d`$ the coefficient $`C_1=2\stackrel{~}{C}_1\stackrel{~}{C}_2`$ has the following principal term:

$$\frac{k\frac{k^q}{n(n2)}}{d^{2n}1},$$

therefore this formula can have only bounded application, i.e. when $`k`$ is not a big constant.

II 1) Let $`u_0=0`$ for equation (4). Because it is considered a positive solution i.e. $`u_0u`$ we have $`u_1u`$ from the corollary 3 or

$$u(x)k\frac{x^{2n}1}{d^{2n}1}$$

II 2) Now for the equation (4) we assume that $`uk`$ and take $`u_1=k`$. We will receive the same formula as in the point I 2) but with the change of $`k^q`$ on $`k^q`$. Then corollary 4 says

$$uC_1^{}x^{2n}+C_2^{}x^2+C_3^{}$$

and for small $`d`$ the coefficient $`C_1^{}`$ has the principal term:

$$\frac{k+\frac{k^q}{n(n2)}}{d^{2n}1}.$$

The proof of the theorem 2 is over.


text:
# Field-Induced Disorder Point in Non-Collinear Ising Spin Chains

## I Introduction

Recent advances in coordination chemistry have led to the synthesis of low-dimensional magnets with unconventional magnetic properties Gatteschi93 ; Gatteschi94 . Some of them are spin chains that exhibit complex magnetization behavior under an applied external field. The Ising ferrimagnetic spin chain Co(hfac)2NITPhOMe (CoPhOMe in the following) Caneschi00 ; Caneschi01 ; Caneschi02 ; CoPhOMe\_EPL  is the first quasi-1D compound in which slow dynamics of the magnetization has been directly observed. For this system it has been shown that the very long time scale required for establishment of equilibrium preclude the experimental determination of the static magnetization curve at low temperature.

This very special magnet has two kinds of spins S=1/2 : half of them are Cobalt ions Co2+ and the other half are organic radicals NITPhOMe. They strictly alternate along the chain and have highly anisotropic exchange interactions best described by an Ising-like Hamiltonian. The chain itself describes a spiral in real space so that the local anisotropy axis have a complex pattern : see Fig.(1). The primitive cell contains three Cobalt ions alternating with three radicals. Each Cobalt is related to the other Cobalts by a 120 rotation around the c-axis and has a local anisotropy axis which makes an angle $`\theta `$ of approximately 50 with c. The effective S=1/2 spin of the Cobalt and the S=1/2 spin of the radical have different $`g`$-values and thus the chain behave as a unidimensional ferrimagnet due to non-compensation of the magnetic moments. Only part of the magnetization curve is known because the exchange energy scale is very high in terms of accessible magnetic fields. Experiments show a metamagnetic jump at low fields, much less than the value expected for full saturation Caneschi02 ; CoPhOMe\_EPL .

In this paper we investigate the equilibrium, static behavior of a model Hamiltonian for CoPhOMe that we believe encompasses all the main physical characteristics of this magnet. We show that this model Hamiltonian can be tuned through a so-called disorder point Stephenson1 ; Stephenson2  as a function of the direction $`\theta `$ of the local axes and magnitude of an applied external uniform magnetic field. In the case of CoPhOMe, the angle $`\theta `$ is not known precisely but our estimates show that it is very close to the critical value $`\theta _c55^{}`$ expected for the disorder point ($`\mathrm{cos}\theta _c=1/\sqrt{3}`$, the magic angle of NMR).

In a 1D Ising system with nearest and next-to-nearest neighbor exchange it is known that under certain conditions Stephenson2 , the spin correlation function can change from a monotonic exponential decay to a damped oscillating behavior, passing through zero when the temperature has a special value called the disorder point. We find that a similar phenomenon is driven by the geometrical arrangement of anisotropic magnetic centers even in the sole presence of nearest-neighbor interactions. The Hamiltonian for CoPhOMe is complicated by the fact that the eigenvectors of the $`g`$-tensors do not coincide with the axis of the chain so that it is not obviously diagonal. We show that it is possible to choose the quantization axis of the spins so that all the eigenvalues can be computed exactly. All thermodynamic properties as well as spin correlations may then be obtained by a transfer-matrix computation. We are then able to show that, in a well defined range of orientation, the correlation function can switch from a monotonic to an oscillating behavior by application of a magnetic field. The zero correlation function condition occurs at a given temperature-dependent field $`h_d(T)`$ (disorder field). The monotonic behavior appears when the ground state is ferrimagnetic while the oscillating behavior is related to an antiferromagnetic arrangement of the spins.

The disorder point with extensive ground state entropy is reminiscent of recently observed disorder effects due to non collinearity in ordered systems (ex. the spin ice residual entropy in DyTi2O7 Harris ; Sakakibara ; Ramirez ).

In section II we give an analytical solution to the eigenvalue problem for a ring of $`N`$ spins; we will show that it is possible to have a non trivial plateau in the zero temperature magnetization curve at an arbitrary small field $`h_c`$. In section III we study the thermodynamics of the infinite chain obtaining the geometrical disorder condition in zero field. In section IV we discuss the consequence of our findings on the dynamical properties. Finally section V contains our conclusions.

## II Analytical solution of the eigenvalue problem

In the spin chain compound CoPhOMe Caneschi01 ; CoPhOMe\_EPL  the $`i`$th elementary unit cell for spins consists of a pair of spins one-half, with Hamiltonian :

$$_i^{\mathrm{intracell}}=Jt_i^{z_i}s_i^{z_i}\mu _Bg_{iso}𝐁𝐭_i\mu _Bg_{ani}(𝐁\widehat{𝐳}_i)s_i^{z_i}.$$
(1)
In this equation, the $`𝐭_i`$ are spin-1/2 operators describing the isotropic centers NITPhOMe and the $`𝐬_i`$ describe the Cobalt S=1/2 anisotropic ions. For the isotropic organic radicals we have $`g_{iso}=2`$. The Ising-like coupling Drillon  takes place along the local axis of anisotropy $`\widehat{𝐳}_i`$. The exchange coupling between the radical and the Cobalt is strongly antiferromagnetic Caneschi02 . The Cobalt ions are coupled to the external field only by the spin component along the axis of anisotropy : the $`\widehat{𝐳}_i`$ unit vector defines this direction. The restriction to a $`t_i^zs_i^z`$ Ising coupling, the form of the $`g`$ tensors and the fact that the anisotropic centers do not interact directly allow an analytical treatment of the problem, even when the local directions of anisotropy $`\widehat{𝐳}_i`$ are not collinear. Our calculation is performed for the particular geometry in which the magnetic centers are arranged in a helical structure with a threefold periodicity (see figures 1,2). In the helical structure of CoPhOMe, the elementary unit cell of the crystal consists of three cells of the type described by Equation (1), with three vectors $`\widehat{𝐳}_1,\widehat{𝐳}_2,\widehat{𝐳}_3`$. The angle of these vectors with the chain axis $`\underset{¯}{c}`$ is $`\theta `$ and the angle between their projections in the plane perpendicular to $`\underset{¯}{c}`$ is $`2\pi /3`$ (their vector sum is along $`\underset{¯}{c}`$).

Since the value of the angle $`\theta `$ is not known precisely from experiments, we will solve the problem for arbitrary values of $`\theta `$ and obtain constraints in the case of CoPhOMe. From the study of a monomeric complex of formula Co(hfac)2(NITPhOMe)2 where the Cobalt ion coordination is practically the same as in CoPhOMe, it is known that $`\theta `$ is close to 50.

The intracell Hamiltonian Eq.(1) in zero field is trivially diagonal on the basis $`|m_{iso}|m_{ani}`$ if we take the quantization axis to be the local axis of the anisotropic center. It is important to note that this axis is a function of the site and is not fixed over the whole system. The $`𝐭_i`$ spin will interact also with the other nearest neighbor $`𝐬_{i+1}`$ with the same Ising Hamiltonian :

$$_{i,i+1}^{\mathrm{intercell}}=Jt_i^{z_{i+1}}s_{i+1}^{z_{i+1}}.$$
(2)
For the sake of clarity we have labelled in (2) the two $`z`$ axes with the index of their respective cell. If we want to express all the operators in the same frame, we can simply choose the crystal frame. Thus $`z_{crys}`$ is now the chain axis and a perpendicular direction $`x_{crys}`$ can be chosen along the projection of one of the $`\widehat{𝐳}_i`$ vectors, say $`\widehat{𝐳}_1`$. The simplest way to pass from the local frame to the crystal frame is to rotate the tensors :

$$\underset{¯}{J}=\left(\begin{array}{ccc}0& 0& 0\\ 0& 0& 0\\ 0& 0& J\end{array}\right),\underset{¯}{g}=\left(\begin{array}{ccc}0& 0& 0\\ 0& 0& 0\\ 0& 0& g_{ani}\end{array}\right),$$
(3)
as ordinary 3x3 matrices. If $`(\phi ,\theta ,\psi )`$ is the rotation matrix parameterized by Euler angles that transforms the cartesian components of a general vector from the crystal frame to the frame of the $`i`$th anisotropic center, the relative $`\underset{¯}{J}^i`$ ($`\underset{¯}{g}^i`$) tensor is transformed according to the relation $`\underset{¯}{J}(\phi ,\theta ,\psi =0)`$ $`\underset{¯}{J}`$ $`^T(\phi ,\theta ,\psi =0)`$ (a diagonal matrix in which the first two terms are equal is insensitive to the $`\psi `$ rotation). More explicitly, the transformation corresponds to a rotation of $`\phi `$ about the axis of the helix and a rotation of $`\theta `$ about the new y axis. In our particular geometry, three successive local $`z`$ axes are associated to the values $`\phi =0`$, $`\frac{2}{3}\pi `$, $`\frac{4}{3}\pi `$ (see figures 1,2), in such a way that the effective magnetic cell of the chain contains six spins. The Hamiltonian expressed in the crystal frame is then :

$$=\underset{i=1}{\overset{N/2}{}}𝐭_{i1}\underset{¯}{J}^i𝐬_i+𝐭_i\underset{¯}{J}^i𝐬_i\mu _B\underset{i=1}{\overset{N/2}{}}g_{iso}𝐁𝐭_i+𝐁\underset{¯}{g}^i𝐬_i$$
(4)
where the rotated tensors $`\underset{¯}{J}^i`$ and $`\underset{¯}{g}^i`$ are periodic with period three with respect to the site index $`i`$. We take periodic boundary conditions : site $`\frac{N}{2}+1`$ is identified to site 1. The Landé factor of the isotropic centers is insensitive to the rotation.

### II.1 Local basis rotation

To diagonalize the generalized Ising-like Hamiltonian, we first use the local axis $`\widehat{𝐳}_i`$ as quantization axis for the Cobalt spin $`𝐬_i`$. Hence we can replace the spin operator $`𝐬_i^z`$ by its eigenvalue $`\sigma _i/2`$, $`\sigma _i=\pm 1`$ and we set $`\mathrm{}=1`$ everywhere. This is not enough to convert the Hamiltonian to a diagonal form because the other spins $`𝐭_i`$ appear through their projections on two special directions : $`\widehat{𝐳}_i`$ as well as $`\widehat{𝐳}_{i+1}`$ in Eq.(2). However, once we have used this basis we have to solve a set of decoupled two-dimensional problems since the Hamiltonian is now given by :

$$(\{\sigma _i\})=\underset{i}{}\frac{J}{2}[\sigma _it_i^{z_i}+\sigma _{i+1}t_i^{z_{i+1}}]\mu _Bg_{iso}𝐁𝐭_i\frac{1}{2}\mu _Bg_{ani}\sigma _i(𝐁\widehat{𝐳}_i)$$
(5)
It is an explicit function of the now classical spin configuration $`\{\sigma _i\}`$.

We see now that there is an effective magnetic field acting upon the spins of the radicals but no direct interactions between them :

$$(\{\sigma _i\})=\underset{i}{}𝐭_i𝐡_i^{\mathrm{eff}}\frac{1}{2}\mu _Bg_{ani}\sigma _i(𝐁\widehat{𝐳}_i),$$
(6)
where the effective field is a function of the applied magnetic field as well as of the nearest Cobalt spins configuration :

$$𝐡_i^{\mathrm{eff}}(\sigma _i,\sigma _{i+1},𝐁)=\frac{J}{2}(\sigma _i\widehat{𝐳}_i+\sigma _{i+1}\widehat{𝐳}_{i+1})\mu _Bg_{iso}𝐁.$$
(7)
This problem can then be solved immediately : the eigenenergies of each radical spin are $`\tau _i\mathrm{h}_i^{\mathrm{eff}}/2`$ where $`\tau _i=\pm 1`$ and $`\mathrm{h}_i^{\mathrm{eff}}`$ is the modulus of the effective field in Eq.(7). All eigenenergies of the spin problem are thus given by :

$$E(\{\sigma _i\},\{\tau _i\})=\frac{1}{2}\underset{i}{}\{\tau _i\mathrm{h}_i^{\mathrm{eff}}(\sigma _i,\sigma _{i+1},𝐁)\mu _Bg_{ani}\sigma _i(𝐁\widehat{𝐳}_i)\}.$$
(8)
One has now to deal with a classical spin problem. It is straightforward to obtain the equilibrium properties of this model for an arbitrary orientation of the magnetic field. We will concentrate on the case where the applied field is along the chain axis since it reveals all the physical features of this problem. From Eq.(8) we see that the ground state spin configuration is obtained when all variables $`\tau _i`$ are equal to -1 for any applied field. The effective field takes only three distinct values :

$`𝐡_i^{\mathrm{eff}}(\sigma _i=+1,\sigma _{i+1}=+1,𝐁)`$ $``$ $`\lambda _{++}=J\sqrt{{\displaystyle \frac{1}{2}}(1+\mathrm{cos}\gamma )+g_{iso}^2({\displaystyle \frac{h}{J}})^2+2g_{iso}{\displaystyle \frac{h}{J}}\mathrm{cos}\theta },`$ (9)
$`𝐡_i^{\mathrm{eff}}(\sigma _i=1,\sigma _{i+1}=1,𝐁)`$ $``$ $`\lambda _{}=J\sqrt{{\displaystyle \frac{1}{2}}(1+\mathrm{cos}\gamma )+g_{iso}^2({\displaystyle \frac{h}{J}})^22g_{iso}{\displaystyle \frac{h}{J}}\mathrm{cos}\theta },`$ (10)
$`𝐡_i^{\mathrm{eff}}(\sigma _i=\pm 1,\sigma _{i+1}=1,𝐁)`$ $``$ $`\lambda _+=J\sqrt{{\displaystyle \frac{1}{2}}(1\mathrm{cos}\gamma )+g_{iso}^2({\displaystyle \frac{h}{J}})^2}.`$ (11)
In these equations, we have defined $`h=|\mu _B|B`$, $`\theta `$ is the angle between the z-axis and the vectors $`\widehat{𝐳}_i`$ and $`\gamma `$ is the angle between two consecutive $`\widehat{𝐳}_i`$ vectors. In the umbrella structure of CoPhOMe, one has $`\mathrm{cos}\gamma =\frac{3}{2}\mathrm{cos}^2\theta \frac{1}{2}`$. To get the ground state we can equivalently consider the simplified energy :

$$\stackrel{~}{E}(\{\sigma _i\})=\frac{1}{2}\underset{i}{}\{\mathrm{h}_i^{\mathrm{eff}}(\sigma _i,\sigma _{i+1},𝐁)\mu _Bg_{ani}\sigma _i(𝐁\widehat{𝐳}_i)\}.$$
(12)
With only three values for the effective field it can be written as :

$$\stackrel{~}{E}(\{\sigma _i\})=J_{\mathrm{eff}}\underset{i}{}\sigma _i\sigma _{i+1}B_{\mathrm{eff}}\underset{i}{}\sigma _i+\mathrm{Cst},$$
(13)
where :

$$J_{\mathrm{eff}}=\frac{1}{4}\{\lambda _{++}+\lambda _{}2\lambda _+\}\mathrm{and}B_{\mathrm{eff}}=\frac{1}{2}\mu _Bg_{ani}\mathrm{B}\mathrm{cos}\theta +\frac{1}{4}\{\lambda _{++}\lambda _{}\}.$$
(14)
From these equation it is now clear that the Cobalt spins will adopt a ferromagnetic (F) or antiferromagnetic (AF) configuration in the ground state according to the value of the parameter $`J_{\mathrm{eff}}`$. If the ground state is AF in zero field, increasing the applied field will ultimately turn the system to a F state. Comparing energies, we find that this happens for the following condition :

$$\lambda _+\lambda _{}=|\mu _B|g_{ani}\mathrm{B}\mathrm{cos}\theta .$$
(15)
(We use conventions for which $`\mu _B<0`$ and the F state at large field has all $`\sigma _i=1`$).

In zero field, the ground state is ferromagnetic for $`\theta <\theta _c`$ where $`\theta _c`$ the value of $`\theta `$ for which $`\mathrm{cos}\gamma =0`$ : $`\mathrm{cos}\theta _c=1/\sqrt{3}`$ hence $`\theta _c55^{}`$. It is AF for larger values of $`\theta `$. Geometrically at the critical angle $`\theta _c`$, the units vectors $`\widehat{𝐳}_i`$ are all perpendicular and $`\mathrm{cos}\gamma =0`$ : this is the configuration called the ”magic angle” in NMR. If we have a zero-field AF ground state and apply a field then at some point it will be replaced by the F state : this will happen with a jump of the magnetization since the levels do simply cross. The location of the critical field as a function of the applied field and the angle $`\theta `$ is displayed in Fig.(3)

For $`\theta =\theta _c`$ we have a $`2^{\frac{N}{2}}`$ degenerate ground state for all configurations of the Cobalt spins.

### II.2 The $`T=0`$ Magnetization Curve

We now discuss the magnetization curve at zero temperature of the previous model. From the ingredients of the previous section, it is straightforward to derive simple expressions for the magnetization. In the ground state we have the sum of the contribution of the Cobalt spins that are always completely polarized along their local anisotropy axis and the contribution from the radical spins that always follow exactly the local field :

$$𝐌=\underset{i}{}\frac{1}{2}\mu _Bg_{ani}\sigma _i\widehat{𝐳}_i\frac{1}{2}\mu _Bg_{iso}\frac{𝐡_i^{\mathrm{eff}}}{𝐡_i^{\mathrm{eff}}}.$$
(16)
This expression is valid for an arbitrary spin configuration. In the F state the magnetization is nonzero only along the z axis and equal to :

$$\frac{2}{N}M^z=\frac{1}{2}\mu _Bg_{ani}\mathrm{cos}\theta +\frac{1}{2}\mu _Bg_{iso}\frac{J\mathrm{cos}\theta +\mu _Bg_{iso}B}{\lambda _{}},$$
(17)
N is the total number of spins Cobalt + radical. In the AF state, the magnetization from Eq.(16) is zero in zero applied field and again only along z in nonzero field. We find then :

$$\frac{2}{N}M^z=\frac{1}{2}\mu _B^2g_{iso}^2\frac{B}{\lambda _+}.$$
(18)
Sample curves are displayed in Fig.(4). For F ground states the magnetization process is smooth and converges to a saturation value $`(g_{ani}\mathrm{cos}\theta +g_{iso})|\mu _B|/2`$ which is reached however only at $`B\mathrm{}`$. In the AF case, for $`\theta `$ large enough there is a jump of the magnetization when the spins reorients themselves into the ferromagnetic state.

From the shape of the known magnetization curve of CoPhOMe, we find that we need an angle $`\theta `$ which is close to the critical value. From the saturation value we get an estimate of the $`g`$-factor of the Cobalt ions once we assume that the $`g`$ of the radical is extremely close to 2. Considering present experimental data CoPhOMe\_EPL , the preferred values are $`g_{ani}9`$ and $`\theta 54^{}`$.

## III Finite Temperature properties

The formula (8) we have found for the eigenvalues of the closed ring can be used to obtain the finite temperature properties, in the thermodynamic limit, with the transfer matrix method. The analytical treatment will be given only for the field applied along the chain axis; in this case two successive anisotropic spins experience the same field and the magnetic unit cell consists of one isotropic-anisotropic pair.

### III.1 The $`\sigma `$-$`\sigma `$ Transfer Matrix

If we explicitly sum over the $`\underset{¯}{\tau }`$ coordinates we can define the $`\sigma `$-$`\sigma `$ transfer matrix :

$$T_{\sigma ,\sigma ^{}}=\mathrm{exp}\left[\frac{1}{4}\beta g_{ani}h\mathrm{cos}\theta (\sigma +\sigma ^{})\right]\underset{\tau =\pm 1}{}\mathrm{exp}\left[\frac{\beta }{2}\tau \mathrm{h}^{\mathrm{eff}}(\sigma ,\sigma ^{},B)\right],$$
(19)
and obtain the well known expression for the partition function of the problem :

$$𝒵=𝒯r\left[T_{\sigma ,\sigma ^{}}^{\frac{N}{2}}\right]=\mathrm{\Lambda }_+^{\frac{N}{2}}+\mathrm{\Lambda }_{}^{\frac{N}{2}}$$
(20)
where $`\mathrm{\Lambda }_+`$ and $`\mathrm{\Lambda }_{}`$ are the eigenvalues of the matrix $`T_{\sigma ,\sigma ^{}}`$. In the thermodynamic limit the largest eigenvalue dominates and $`𝒵=\mathrm{\Lambda }_+^{\frac{N}{2}}`$. The spin correlation function for $`N\mathrm{}`$ is given by :

$$\sigma _k\sigma _l=|\varphi ^+|\sigma |\varphi ^+|^2+|\varphi ^+|\sigma |\varphi ^{}|^2\left(\frac{\mathrm{\Lambda }_{}}{\mathrm{\Lambda }_+}\right)^{|kl|},$$
(21)
where the $`|\varphi ^\pm `$ are the two eigenvectors of the transfer matrix (19).

### III.2 The Zero-Field Spin Correlation Function

The first term in (21) is simply the square expectation value of each anisotropic spin and it is different from zero only in non zero field. In zero field the solution to the eigenvalues problem gives :

$$\mathrm{\Lambda }_\pm =2[\mathrm{cosh}(\nu _{})\pm \mathrm{cosh}(\nu _{})]\mathrm{and}|\varphi ^\pm =\frac{1}{\sqrt{2}}\left(\genfrac{}{}{0pt}{}{1}{\pm 1}\right),$$
(22)
where :

$$\nu _{}=\frac{1}{2}\beta \lambda _{++},\nu _{}=\frac{1}{2}\beta \lambda _+,\nu _{}=\frac{1}{2}\beta \lambda _{},$$
(23)
and in zero field $`\nu _{}=\nu _{}`$. The $`\sigma `$-$`\sigma `$ correlation function is :

$$\sigma _k\sigma _l=\left[\frac{\mathrm{cosh}(\nu _{})\mathrm{cosh}(\nu _{})}{\mathrm{cosh}(\nu _{})+\mathrm{cosh}(\nu _{})}\right]^{|kl|},$$
(24)
that decays exponentially with increasing spin separation for every non zero temperature.

For $`\nu _{}>\nu _{}`$ ($`\theta <\theta _c`$) the decay of (24) is monotonic whereas for $`\nu _{}<\nu _{}`$ ($`\theta >\theta _c`$) it is oscillatory with sign $`(1)^{|kl|}`$. For $`\theta =\theta _c`$ the expression (24) vanishes at any temperature; this is related to the fact that the energies (8) do not depend on the $`\underset{¯}{\sigma }`$ coordinates. The thermal fluctuations lead to the same behavior in the Ising ferromagnet with an antiferromagnetic next-to-nearest neighbor interaction, but not strong enough to destroy the ferromagnetic structure of the ground state Stephenson1 ; Stephenson2 . Here it is the $`\theta `$ angle which is the tuning parameter instead of the temperature that makes the system pass through a disorder point at $`\theta =\theta _c`$. From the Eq.(24) we can also obtain an expression for the zero-field correlation length :

$$\xi ^1=\frac{1}{2}\mathrm{ln}\left|\frac{\mathrm{cosh}(\nu _{})\mathrm{cosh}(\nu _{})}{\mathrm{cosh}(\nu _{})+\mathrm{cosh}(\nu _{})}\right|.$$
(25)
The factor one half comes from the fact that the correlation function Eq.(24) corresponds to an actual separation of $`2|kl|`$ magnetic centers.

The Eq.(25) gives back the Ising model correlation length when $`\theta =0`$. From figure (5) we observe that at any temperature while increasing $`\theta `$ the correlation length decreases until it reaches $`\theta _c`$. When $`\theta >\theta _c`$ it increases again, but in this case the effective coupling between the $`𝐬_i`$ spins is antiferromagnetic. For $`\theta =\theta _c`$ it vanishes, as well as the correlation function, at all temperatures.

### III.3 Field dependence of the critical point

It is straightforward to wonder if it is possible to have a vanishing correlation length for $`\theta \theta _c`$ using the external field as a tunable parameter. This happens when the smallest eigenvalue of the transfer matrix is zero (see equation (21)). The eigenvalues in presence of the field are :

$$\mathrm{\Lambda }_\pm =X\mathrm{cosh}(\nu _{})+X^1\mathrm{cosh}(\nu _{})\pm \sqrt{\left[X\mathrm{cosh}(\nu _{})X^1\mathrm{cosh}(\nu _{})\right]^2+4\mathrm{cosh}^2(\nu _{})},$$
(26)
where :

$$X=\mathrm{exp}(\frac{\beta }{2}g_{ani}h\mathrm{cos}\theta )$$
(27)
The $`\mathrm{\Lambda }_{}=0`$ condition is fulfilled when :

$$\mathrm{cosh}(\nu _{})\mathrm{cosh}(\nu _{})=\mathrm{cosh}^2(\nu _{}).$$
(28)
This equation can be solved numerically for any $`\theta `$ in order to obtain what we call the disorder field $`h=h_d`$ for which :

$$\sigma _k\sigma _l\sigma _k^2=\mathrm{exp}\left[\frac{2|kl|}{\xi }\right]=0.$$
(29)
A numerical analysis shows that the Eq.(28) has a solution only for $`0<\theta \theta _c`$. In the Ising limit ($`\theta =0`$) the equation (28) reduces to :

$$\mathrm{cosh}^2(2\beta J)\mathrm{tanh}^2(\beta g_{iso}h/2)\mathrm{sinh}^2(2\beta J)=1,$$
(30)
that has no solution for any $`h<\mathrm{}`$. On the other hand we know that for $`\theta =\theta _c`$ the disorder field is $`h_d=0`$. Moreover the Eq.(28) is symmetric in the exchange $`hh`$. Since there is no physical reason to think the $`h_d`$ dependence on $`\theta `$ to be discontinuous this means that the disorder field already takes all the allowed values in the range $`0<\theta \theta _c`$, leaving no solution to the Eq.(28) for $`\theta >\theta _c`$. This is in agreement with the numerical results.

In figure (6) the disorder field dependence on the temperature is shown for different values of $`\theta `$. This dependence is less strong for $`\theta `$ approaching $`\theta _c`$. For $`\theta =\theta _c`$, we find a line lying on the zero-field axis.

In figure (7) we note that the critical point appears as cusp in the correlation length $`vs`$ field plot. If we consider first the case of $`\theta <\theta _c`$, when the field is switched on, the correlation length decreases because the fluctuations of the spins are progressively damped by the effect of the field; in this region the nearest Cobalt spins are ferromagnetically correlated ($`\sigma _k\sigma _{k+1}\sigma _k^2>0`$). Then $`\xi `$ abruptly drops to zero for $`h=h_d`$, at the critical point. For greater fields the fluctuations are antiferromagnetically correlated ($`\sigma _k\sigma _{k+1}\sigma _k^2<0`$), even if the field orders the Cobalt ions in a relative ferromagnetic arrangement. It is because of this increasing order that the correlation length, a part from the narrow region of the cusp, smoothly goes to zero for $`h\mathrm{}`$.

In the case of $`\theta =\theta _c`$ the cusp lies at the origin and so the $`\sigma `$-$`\sigma `$ fluctuations in presence of the field are always antiferromagnetically correlated. From this point of view, in this particular geometry, the behavior is similar to the one we have for $`\theta >\theta _c`$. It is worth noticing that for $`\theta >\theta _c`$ the sign of the fluctuations is always coherent with the structure of the zero-field ground state, while for $`\theta =\theta _c`$ the zero-field expectation value of each $`𝐬_i`$ spin vanishes.

## IV Stochastic dynamics

In the last section we have seen that many different behaviors of the correlation length appear by varying the geometrical ($`\theta `$) and the external parameters ($`T`$ and $`h`$) of the system. The most peculiar feature of the real compound CoPhOMe is the slow relaxation of the magnetization on a macroscopic scale Caneschi01 . This behavior has been explained up to now only through a modified Glauber model CoPhOMe\_EPL  that was based only on a simplified Hamiltonian that did not contain all the complexity of Eq.(4). From a theoretical point of view the correlation length and the slowest time scale are usually related by mean of a dynamical critical exponent. Thus we can easily imagine this system to show a very rich scenario in the long time scale dynamics too. In this section we investigate the implications of detailed balance on the transition functions $`W(\sigma _k)`$ and $`W(\tau _k)`$ involved in a Glauber-like approach Glauber . The Eq.(8) in zero field can be written as :

$$\beta (\underset{¯}{\sigma },\underset{¯}{\tau })=\underset{i=1}{\overset{N/2}{}}\tau _i\left[\frac{\nu _{}+\nu _{}}{2}+\sigma _i\sigma _{i+1}\frac{\nu _{}\nu _{}}{2}\right].$$
(31)
The ratio of the two equilibrium probabilities corresponding to the configurations $`(\sigma _1,\tau _1,\mathrm{}\sigma _k,\tau _k,\sigma _{k+1},\mathrm{}\sigma _{\frac{N}{2}},\tau _{\frac{N}{2}})`$ and $`(\sigma _1,\tau _1,\mathrm{}\sigma _k,\tau _k,\sigma _{k+1},\mathrm{}\sigma _{\frac{N}{2}},\tau _{\frac{N}{2}})`$ is :

$$\frac{P_{eq}(\tau _k)}{P_{eq}(\tau _k)}=\frac{\mathrm{exp}\left(\tau _k\frac{\nu _{}+\nu _{}}{2}\right)}{\mathrm{exp}\left(\tau _k\frac{\nu _{}+\nu _{}}{2}\right)}\frac{1+\tau _k\sigma _k\sigma _{k+1}\mathrm{tanh}\left(\frac{\nu _{}\nu _{}}{2}\right)}{1\tau _k\sigma _k\sigma _{k+1}\mathrm{tanh}\left(\frac{\nu _{}\nu _{}}{2}\right)}.$$
(32)
which $`must`$ be equal, for the detailed balance condition to be satisfied, to the ratio $`\frac{W(\tau _k)}{W(\tau _k)}`$. The (32) tells us that even if the energy gap between the magnetic and the non magnetic state can be arbitrarily small for $`\theta \theta _c`$ ($`\nu _{}\nu _{}`$), the energy barrier appearing in the transition probability $`W(\tau _k)`$ will always be $`\mathrm{\Delta }E\frac{1}{2}(\nu _{}+\nu _{})`$, that does not vanish for any $`\theta `$.

For the sake of completeness, we write the equivalent of the (32) for the Cobalt spins :

$$\frac{P_{eq}(\sigma _k)}{P_{eq}(\sigma _k)}=\frac{1+\frac{1}{2}\sigma _k(\tau _k\sigma _{k+1}+\tau _{k1}\sigma _{k1})\mathrm{tanh}(\nu _{}\nu _{})}{1\frac{1}{2}\sigma _k(\tau _k\sigma _{k+1}+\tau _{k1}\sigma _{k1})\mathrm{tanh}(\nu _{}\nu _{})}.$$
(33)
In this case we see that the ratio $`\frac{P_{eq}(\sigma _k)}{P_{eq}(\sigma _k)}1`$ for $`\theta \theta _c`$.

Even if we do not have so far a rigorous treatment for the dynamics of this system, it seems reasonable to relate the quantity $`\mathrm{\Delta }E`$ to the activation energy of the relaxation process. For our purpose it is enough to observe that the presence of a jump in the $`T=0`$ magnetization curve, occurring at relatively small fields, and the presence of a tunable disorder point is consistent with the observation of the slow decay of the macroscopic magnetization.

## V Conclusion

We have introduced a magnetic Hamiltonian suited to the description of the Ising-like spin chain CoPhOMe. This model contains two kinds of spins with very different $`g`$-factors. We have shown that by a careful choice of quantization axis all eigenvalues can be determined analytically if the applied field is along the axis of the chain. As a consequence we have obtained the magnetization curve. This curve displays a metamagnetic jump at some critical value of the external applied field. The position of the jump is closely related to the presence of a disorder point of the magnetic model. This disorder point can be reached theoretically by tuning the angle of the Cobalt anisotropy axis with the chain axis. All experimental data indicate that the real chain CoPhOMe is very close to this critical value. Right at this disorder point there is extensive ground state degeneracy. By using ideas taken from the Glauber dynamics we show that this is likely to be related to the very long relaxation times observed when performing magnetization measurements on this chain. There is still the problem of developing a realistic model of the dynamical properties of this spin chain.