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# 1 Introduction

## 1 Introduction

In this paper we apply the pion and kaon vector form factors of reference  to calculate the tau decay to these mesons and also to study their contributions to the hadronic part of the anomalous magnetic moment of the muon, the running of the effective structure constant and the muonium hyperfine splitting. All these applications should be viewed as a complement of ref.  where a coupled-channel non-perturbative chiral approach was used to calculate the final state interactions in the pion and kaon vector form factors.

The decay of the $`\tau `$ lepton into a tau neutrino plus hadrons provides a unique framework to study low energy QCD. The mass of this lepton, about 1.8 GeV, allows the application of perturbative QCD to study inclusive decays, and in fact offers the possibility to measure the strong coupling constant $`\alpha _s(\mu )`$ at the low scale $`\mu =m_\tau `$ . However, the calculation of exclusive semileptonic decays is not possible nowadays within perturbative QCD. One can then try to apply chiral perturbation theory , but its range of applicability is far below $`m_\tau `$. This means that it is possible to calculate differential decay rates at low energies, but predictions of integrated rates are not possible within standard $`\chi PT`$. A study of the differential decay rates of $`\tau `$ decaying to two and three pions was done in ref.  using standard $`\chi PT`$. The more problematic resonance region in the two meson decay mode has been theoretically studied using vector meson dominance  or unitary techniques . Here we will try to apply the form factors obtained in ref.  to calculate the decay rates of the decays $`\tau ^{}\pi ^{}\pi ^0\nu _\tau `$ and $`\tau ^{}K^{}K^0\nu _\tau `$. The fact that in these decay modes only the $`I=1`$ current is involved is useful since from the two pion decay mode data one can extract the pion form factor free from the $`I=0`$ contamination due to the $`\rho `$-$`\omega `$ mixing.

The other observables to be studied in this paper are the anomalous magnetic moment of the muon $`a_\mu (g_\mu 2)/2`$, the running of the effective coupling constant of QED and the muonium hyperfine splitting. The anomalous magnetic moment of the muon provides one of the most precise tests of the Standard Model (SM). The evaluation of $`a_\mu `$ within the SM has three sources: QED, electroweak (EW) and hadronic. Recently, the E821 BNL experiment obtained an experimental value which presented a 2.6 $`\sigma `$ deviation from the SM calculation. This discrepancy can be interpreted as a signal of new physics and it has stimulated a lot of publications in the last year. However, recent reevaluations  of the pseudoscalar pole contribution to $`a_\mu `$, correcting a mistake in its sign, reduce the discrepancy to 1.6 $`\sigma `$. The different SM contributions and also some possible sources of discrepancy based on supersymmetric loop effects are scrutinized in . The hadronic contribution provides the main source of error in the confrontation between theory and experiment. In fact, a first principle QCD calculation is not available, and one has to resort to the use of dispersion relations relating the anomaly to the cross section for production of hadrons in $`e^+e^{}`$ annihilations. There is a large amount of such kind of analysis (see  and references therein). They find that the hadronic contribution is dominated by the low energy regime, being the $`\rho `$ contribution about a 72$`\%`$ of the total hadronic effect (the weight of the different energy regions can be seen for instance in figure 6 of ref. ). Our aim here is to study the pion and kaon contribution to the hadronic part of $`a_\mu `$. The pion contribution to this magnitude and to the running of the effective structure coupling is studied also in ref.  making use of elastic unitarity in the two pion channel.

Another magnitude to study in this paper is the effect of pions and kaons in the running of the effective coupling of QED. A good knowledge of this parameter is crucial in precision physics since it is one of the basic input parameters of the SM. The vacuum polarization effects are responsible for a partial screening of the fine structure constant in the Thomson limit, while at higher energies the strength of the electromagnetic interaction increases. Vacuum polarization is dominated by the QED contribution which is very well known. Again, the problem is that the calculation of the low energy contributions of the loop of two quarks cannot be performed within perturbative QCD, and one has to resort again to dispersion relations and the analysis of $`e^+e^{}`$ data. Recently the different hadronic contributions have been reevaluated with such techniques .

Finally we also study in section 5 the effect of pions and kaons in the muonium hyperfine splitting. The hyperfine structure of two-body systems has attracted the interest of both experimentalists and theoreticians since it provides precise tests of bound-state QED and accurate determinations of fundamental constants like the muon to electron mass ratio. Theoretically the case of muonium is interesting since it has not the problem of proton structure present in other two-body atomic systems like the hydrogen, and it has been measured very precisely despite the short muon lifetime. As in the former observables, the hadronic contributions are the main theoretical problem and are evaluated through an analysis of $`e^+e^{}`$ data using dispersion relations. Recent analysis can be found in . In the first reference the muon to electron mass ratio is also determined in very good agreement with the experimental value.

## 2 Pion and kaon vector form factors

In this section we briefly review the calculation of the pion and kaon vector form factors done in ref. . These form factors are the necessary information to estimate the contributions of the aforementioned mesons to the muon anomalous magnetic moment, the running of the effective fine structure constant and the muonium hyperfine splitting, and to calculate the branching ratios of the $`\tau `$ decay to such mesons. The approach of reference  calculates the final state interaction corrections to the tree level amplitudes, calculated from lowest order $`\chi PT`$  and from the inclusion of explicit resonance fields , while matching with the $`\chi PT`$ vector form factors calculated at next-to-leading order . In  it is shown that starting from the unitarity of the $`S`$-matrix for definite isospin and using matrix notation (since the pion and kaon channels couple in $`I=1`$) it is possible to write the following equation for the form factor $`F(s)`$:

$$\text{Im}F^I(s)=\stackrel{~}{Q}(s)^1T^I(s)\frac{Q(s)}{8\pi \sqrt{s}}\stackrel{~}{Q}(s)F^I(s)$$
(1)
where $`Q(s)_{ij}=\sqrt{s/4m_i^2}\theta (s4m_i^2)\delta _{ij}`$, $`\stackrel{~}{Q}(s)_{ij}=\sqrt{s/4m_i^2}\delta _{ij}`$ and $`T(s)`$ is a matrix containing the meson-meson scattering amplitudes. In the $`I=1`$ channel we have pions, kaons and the $`\rho `$ resonance, while in the $`I=0`$ channel we have kaons and the $`\omega `$ and $`\varphi `$ resonances.

If one uses in the former equation the $`T`$-matrix expression provided by the $`N/D`$ method adapted to the chiral framework (see ref. ), it is possible to show that the form factor must have the form:

$$F^I(s)=[1+\stackrel{~}{Q}(s)^1K^I(s)\stackrel{~}{Q}(s)g^I(s)]^1R^I(s)$$
(2)
where $`K^I(s)`$ is a matrix collecting the tree level meson-meson scattering amplitudes111Calculated from lowest order $`\chi PT`$  plus s-channel vector resonance exchange contributions , $`g^I(s)`$ is the diagonal matrix given by the loop with two meson propagators (see ref. ) and $`R^I(s)`$ is a vector whose components are functions free of any cut.

To fix these unknown functions we take a look at the large $`N_c`$ limit of eq. (2). In this limit loop physics is suppressed, therefore from eq. (2) we find that $`F_{N_c^{leading}}^I(s)=R_{N_c^{leading}}(s)=F_t^I(s)`$, where $`F_t^I(s)`$ is the tree level form factor222The tree level form factors are also evaluated using the lowest order $`\chi PT`$ Lagrangian  plus the chiral resonance Lagrangian . Once the $`N_c`$-leading part of $`R^I(s)`$ is known only its subleading part remains to be fixed. This part should be a polynomial since it has no cuts and the poles coming from the resonances are already included in the leading part. If we further require that the form factors of eq. (2) vanish in the limit $`s\mathrm{}`$ we find that the polynomials are in fact constants.

At this moment there are several unknown parameters: the $`R_{subleading}^I`$, the $`d_i^I`$ parameters appearing in the $`g^I(s)`$ matrix (see refs. ) and also the bare masses of the resonances. The bare masses of the resonances can be fixed by the requirements that the moduli of the scattering amplitudes have a maximum at the energy $`\sqrt{s}=M_{resonance}^{physical}`$, and the rest of the parameters are fixed by matching our results with the ones of $`\chi PT`$ vector form factors at the one loop level in the chiral counting applied to both schemes. Finally, the isospin violation effects can be introduced via the $`\rho `$-$`\omega `$ mixing.

This method provides a good description of the pion and kaon form factors up to 1.2 GeV and compares very well with the two-loop $`\chi PT`$ prediction of . For higher energies the effect of other channels like $`\omega \pi `$, $`4\pi `$, etc., and other resonances ($`\rho ^{^{}}`$, $`\rho ^{^{\prime \prime }}`$, $`\omega ^{^{}}`$, $`\varphi ^{^{}}`$, etc.) becomes relevant. The inclusion of these resonances is straightforward in the formalism, but since their masses and couplings are not well known they lead to a big number of free parameters.

It is worth saying that, although we use exactly the same expressions for the form factors as in , in the calculations here we use different values for some parameters. The value of $`f=87.4`$ MeV used in  was calculated from eq. (7.14) of the last reference in , relating $`f_\pi `$ and $`f`$. Here we have recalculated that relation starting from eq. (7.13) of the former reference and using the experimental value of $`r^2_S^\pi `$, thus obtaining $`f=86.6\pm 0.5`$ MeV. For $`F_V`$ we use the value $`F_V=153\pm 4`$ MeV from the $`\rho `$ decay to $`e^+e^{}`$. Finally, in  we used $`G_V=53`$ MeV. This value was taken from an estimation of the chiral corrections in the vector form factor by means of vector meson dominance plus one loop $`\chi PT`$ corrections. Since our approach includes the former evaluation but also higher orders in the $`\chi PT`$ expansion we have fitted this value to better reproduce the experimental data of the pion form factor, finding a value of $`G_V=55.52\pm 0.12`$ MeV. The errors in the results quoted in the following sections are obtained by summing in quadrature the errors from the uncertainties in each of the fundamental parameters $`f`$, $`F_V`$, $`G_V`$.

## 3 $`\tau `$ decay to $`\pi ^{}\pi ^0\nu _\tau `$ and to $`K^{}K^0\nu _\tau `$

In this section we apply the form factors calculated on the previous section to the calculation of the branching ratios of the decays $`\tau ^{}\pi ^{}\pi ^0\nu _\tau `$ and $`\tau ^{}K^{}K^0\nu _\tau `$. Let us start with $`\tau ^{}\pi ^{}\pi ^0\nu _\tau `$. Its amplitude can be calculated using standard techniques and one has:

$`\mathrm{\Gamma }(\tau ^{}\pi ^{}\pi ^0\nu _\tau )`$ $`=`$ $`{\displaystyle \frac{G_F^2\mathrm{cos}^2\theta _c}{384\pi ^3}}m_\tau ^3{\displaystyle _{4m_\pi ^2}^{m_\tau ^2}}𝑑p^2\left(1{\displaystyle \frac{p^2}{m_\tau ^2}}\right)^2\left(1+{\displaystyle \frac{2p^2}{m_\tau ^2}}\right)^2`$ (3)
$`\left(1{\displaystyle \frac{4m_\pi ^2}{p^2}}\right)^{3/2}|F_\pi (p^2)|^2`$
We expect to obtain a rather good result for the total width in spite of not having a very good description of the pion form factor up to $`s=m_\tau ^2`$ since the neutrino $`\nu _\tau `$ carries in average a sizeable fraction of the energy and hence there is a smaller energy left for the $`\pi \pi `$ system, and furthermore the form factor is dominated by the $`\rho `$ resonance which is well described in our model. For energies close to the $`\tau `$ mass the form factor is very small and the contribution of this region is not so relevant. In ref.  our pion form factor is compared to the experimental one obtained from an analysis of tau decay data. The result we get for the integrate width is:

$$\mathrm{\Gamma }(\tau ^{}\pi ^{}\pi ^0\nu _\tau )=(5.5\pm 0.3)10^{10}\text{ MeV }\text{BR}=0.244\pm 0.012$$
(4)
to be compared to the PDG value $`\mathrm{\Gamma }(\tau ^{}\pi ^{}\pi ^0\nu _\tau )/\mathrm{\Gamma }_\tau ^{tot}=(25.40\pm 0.14)\%`$ . The agreement between this value and our calculation is remarkable.

Now we can study the decay of the $`\tau `$ lepton to a pair of kaons. In this case we do not expect a priori such a good result. On one hand the threshold of production of kaons, around 1 GeV, where the $`I=1`$ pion vector form factor calculated in ref.  begins to deviate from data. On the other hand, the $`\varphi `$ resonance, which dominates the kaon form factor for such energies, does not show up here because only the $`I=1`$ part contributes. As pointed out in the previous section, our approach can be improved with the inclusion of more massive vector resonances, such as the $`\rho ^{}(1450)`$, $`\rho ^{\prime \prime }`$ and so on . However, one has to face then the problem that for these energies channels like $`4\pi `$, $`\omega \pi `$, etc… are no longer negligible and indeed dominate the width of the latter resonances. As a result we should include more free parameters to describe these resonances, such as couplings, widths, etc…, which makes us decide not to include these resonances and see what comes out with our previous calculation. The width of the process is then given by:

$`\mathrm{\Gamma }(\tau ^{}K^{}K^0\nu _\tau )`$ $`=`$ $`{\displaystyle \frac{G_F^2\mathrm{cos}^2\theta _c}{768\pi ^3}}m_\tau ^3{\displaystyle _{4m_K^2}^{m_\tau ^2}}𝑑s\left(1{\displaystyle \frac{s}{m_\tau ^2}}\right)^2\left(1+{\displaystyle \frac{2s}{m_\tau ^2}}\right)^2`$ (5)
$`\left(1{\displaystyle \frac{4m_K^2}{s}}\right)^{3/2}|F_K(s)|^2`$
We get the following result:

$$\mathrm{\Gamma }(\tau ^{}K^{}K^0\nu _\tau )=(2.8\pm 0.4)10^{12}\text{ MeV }\text{BR}=(1.25\pm 0.13)10^3$$
(6)
to be compared to the PDG value for the branching ratio of $`(1.55\pm 0.17)10^3`$ . Our result is a bit lower than the experimental one but still in agreement within errors.

We have also studied the invariant mass distribution of the $`K\overline{K}`$ system. The results are plotted in fig 1, from were we can see that although the integrated width seems a bit low, our mass distribution is compatible with present data in shape and strength.

## 4 Anomalous magnetic moment of the muon

The anomalous magnetic moment of the muon can be calculated and measured with high accuracy, providing an extraordinary test of the electroweak theory. Any residual difference between the sum of the Standard Model (SM) contributions and the experimental value $`a_\mu ^{exp}`$ will be indicative of new physics. This observable is being widely studied nowadays and many works have appeared recently because the last experiment performed at Brookhaven  has obtained a value higher than most of the SM predictions:

$$a_\mu ^{exp}=11659202(14)(6)10^{10}$$
(7)
The theoretical calculation contains terms of different origin. We may write $`a_\mu ^{th}`$ as a sum of the QED, weak and hadronic contributions. It is important to assess accurately these contributions in order to see if a new contribution from extensions of the SM is needed.

Our aim here is to study the pion, charged kaon and neutral kaon contributions to the hadronic part of $`a_\mu `$. The leading hadronic contribution to $`a_\mu `$ is due to the photon vacuum polarization insertion into the diagram of the electromagnetic vertex of a muon, shown in fig 2. This contribution can be calculated in terms of the experimental cross section $`\sigma _{had}(e^+e^{}hadrons)`$ by using dispersion relations :

$`a_\mu ^{had}=\left({\displaystyle \frac{\alpha (0)m_\mu }{3\pi }}\right)^2{\displaystyle _{4m_\pi ^2}^{\mathrm{}}}{\displaystyle \frac{ds}{s^2}}R(s)\widehat{K}(s)\text{,    with}`$
$`R(s)={\displaystyle \frac{3s}{4\pi \alpha ^2(s)}}\sigma (e^+e^{}hadrons)`$ (8)
4

where the $`\widehat{K}(s)`$ function is :

$`\widehat{K}(s)`$ $`=`$ $`{\displaystyle \frac{3s}{m_\mu ^2}}K(s)\text{ where}`$
$`K(s)`$ $`=`$ $`{\displaystyle \frac{x^2}{2}}(2x^2)+{\displaystyle \frac{(1+x^2)(1+x)^2}{x^2}}\left(\mathrm{ln}(1+x)x+{\displaystyle \frac{x^2}{2}}\right)+`$ (9)
$`+{\displaystyle \frac{1+x}{1x}}x^2\mathrm{ln}(x)\text{;       with}`$
$`x{\displaystyle \frac{1\beta _\mu (s)}{1+\beta _\mu (s)}}\text{}\beta _\mu (s)=\sqrt{14m_\mu ^2/s}`$
Since $`\widehat{K}(s)`$ grows smoothly, the integral is dominated by the low energy region.

We have now all the ingredients to calculate the pionic and kaonic contributions. The cross section $`\sigma (e^+e^{}\pi ^+\pi ^{})`$ is:

$$\sigma (e^+e^{}\pi ^+\pi ^{})=\frac{\pi \alpha ^2\sigma _\pi ^3}{3s}|F_\pi (s)|^2$$
(10)
where $`\sigma _\pi =\sqrt{1\frac{4m_\pi ^2}{s}}`$. Finally the integral we have to calculate is:

$$a_\mu ^{\pi \pi }=\left(\frac{\alpha (0)m_\mu }{6\pi }\right)^2_{4m_\pi ^2}^{\mathrm{\Lambda }^2}\frac{ds}{s^2}\sigma _\pi ^3|F_\pi (s)|^2\widehat{K}(s)$$
(11)
The results we get for different values of the cut off $`\mathrm{\Lambda }`$ are given in table 1. They are to be compared to results coming from experimental analysis in the region $`0.320\text{ GeV}\sqrt{s}2.125\text{ GeV}`$: $`(500.81\pm 6.03)\times 10^{10}`$  and $`(510\pm 5.3)\times 10^{10}`$ . The agreement between our prediction and the experiment is remarkable. We also agree with the theoretical estimation done in . The recent analysis of reference  gives for the pion contribution in the region $`4m_\pi ^2s0.8`$ GeV2 a value of $`a_\mu ^{\pi \pi }=(479.46\pm 6.07)\times 10^{10}`$, while in the same energy interval we find $`(490\pm 18)\times 10^{10}`$, in agreement with that reference.

The calculation for the kaons is analogous to the former one. We obtain for a value of the cut-off $`\mathrm{\Lambda }`$=1.2 GeV the values of $`a_\mu ^{K^+K^{}}\times 10^{10}=18.1\pm 1.0`$ and $`a_\mu ^{K^0\overline{K}^0}\times 10^{10}=10.7\pm 0.6`$.

The analysis of data done in ref.  gives the values $`a_\mu ^{K^+K^{}}\times 10^{10}=4.30\pm 0.58`$ and $`a_\mu ^{K^0\overline{K}^0}\times 10^{10}=1.20\pm 0.42`$ in the region $`1.055\text{ GeV}\sqrt{s}2.055\text{ GeV}`$ for $`K^+K^{}`$ and $`1.090\text{ GeV}\sqrt{s}2.055\text{ GeV}`$ for $`K^0\overline{K}^0`$. We have integrated also in these intervals of energies, finding $`a_\mu ^{K^+K^{}}\times 10^{10}=3.2\pm 0.3`$ and $`a_\mu ^{K^0\overline{K}^0}\times 10^{10}=0.233\pm 0.013`$. Our values are lower but this is not strange since in this region of energies there are more resonances and channels that are not considered in our approach, so that our form factors are not too accurate for energies higher than 1.2 GeV, specially in the kaon case. In any case the biggest contribution comes from energies close to the $`\varphi `$ peak, therefore it is more interesting to compare our results in the region where the $`\varphi `$ resonance dominates the form factor. In reference  the contribution of the $`\varphi `$ resonance to $`a_\mu ^{had}`$ was studied in the region $`1.000\text{ GeV}\sqrt{s}1.055\text{ GeV}`$, giving a value $`a_\mu ^\varphi \times 10^{10}=39.23\pm 0.94`$. This has the contribution not only from $`K^+K^{}`$ and $`K^0\overline{K}^0`$ pairs but also from other decay channels of the $`\varphi `$ as the $`\pi ^+\pi ^{}\pi ^0`$, $`\rho \pi `$, etc. The $`K^+K^{}`$ branching ratio is $`49.2\%`$ and the $`K^0\overline{K}^0`$ one is $`33.8\%`$. We have then that the total branching ratio of $`\varphi K\overline{K}`$ is $`83\%`$. Since these partial widths are also related to the form factor, we can make an estimation of the contribution of kaons in this range of energies by multiplying the $`\varphi `$ contribution by 0.83, obtaining in this way a kaon contribution of approx. $`32.6\times 10^{10}`$. Carrying out the integral with our form factor in this region of energies we find $`a_\mu ^{K^+K^{}}\times 10^{10}=16.3\pm 0.8`$ and $`a_\mu ^{K^0\overline{K}^0}\times 10^{10}=10.3\pm 0.5`$, which give a total kaon contribution of $`(26.5\pm 1.5)\times 10^{10}`$, close to the former estimation. The fact that we do not get very good values in the case of the $`\varphi `$ is not surprising since there are long standing problems related to these resonance like the $`\mathrm{\Gamma }(\varphi K^+K^{})/\mathrm{\Gamma }(\varphi K^0\overline{K}^0)`$ problem , and in the calculation of the widths the kaon vector form factor is also involved.

## 5 $`\pi `$ and $`K`$ contributions to the running effective fine structure constant and the muonium hyperfine splitting.

In this section we estimate the pion and kaon contributions to the running of the fine structure constant and to the muonium hyperfine splitting. The effective structure constant at scale $`\sqrt{s}`$ is given by:

$$\alpha (s)=\frac{\alpha }{1\mathrm{\Delta }\alpha (s)}$$
(12)
where $`\alpha `$ is the fine structure constant and $`\mathrm{\Delta }\alpha `$ is the photon vacuum polarization contribution. The hadronic contribution to the photon vacuum polarization corresponds to the ”blob” in fig. 3.

The low energy contribution to the hadronic part cannot be calculated from perturbative QCD, but it can be related to the $`e^+e^{}`$-annihilation data by using dispersion relations and the optical theorem , as it is usually done in the case of $`a_\mu `$. The corresponding expression can be written in the form of eq. 8 but replacing $`a_\mu ^{had}`$ by $`\mathrm{\Delta }\alpha _{had}(M_Z^2)`$, and the function $`K(s)`$ (defined in eq. 9), by

$$K_\alpha (s)=\frac{\pi }{\alpha }\frac{M_Z^2}{M_Z^2s}$$
(13)
Using this equation we get the results shown in table 2. This results are to be compared with the result coming from experimental analysis in the region $`0.320\text{ GeV}\sqrt{s}2.125\text{ GeV}`$: $`(34.31\pm 0.38)\times 10^4`$  . As we can see, we have a good agreement with the experiment and also with the calculation done in ref. . Also, in the region $`4m_\pi ^2s0.8`$ GeV2 we get $`\mathrm{\Delta }\alpha _{\pi ^+\pi ^{}}(M_Z^2)=31.7\pm 1.3`$, in agreement with the recent estimation of  $`\mathrm{\Delta }\alpha _{\pi ^+\pi ^{}}(M_Z^2)=31.45\pm 0.23`$.

We can evaluate in the same way the kaon contribution. We obtain for a cut-off of $`\mathrm{\Lambda }=1.2`$ GeV the values $`\mathrm{\Delta }\alpha _{K^+K^{}}(M_Z^2)=(2.43\pm 0.13)\times 10^4`$ and $`\mathrm{\Delta }\alpha _{K^0\overline{K}^0}(M_Z^2)=(1.42\pm 0.07)\times 10^4`$. The experimental data analysis of ref.  in the region $`1.055\text{ GeV}\sqrt{s}2.055\text{ GeV}`$ for $`K^+K^{}`$ and $`1.090\text{ GeV}\sqrt{s}2.125\text{ GeV}`$ for $`K^0\overline{K}^0`$, where the $`\varphi `$ region is excluded, gives $`\mathrm{\Delta }\alpha _{K^+K^{}}(M_Z^2)=(0.85\pm 0.10)\times 10^4`$ and $`\mathrm{\Delta }\alpha _{K^0\overline{K}^0}(M_Z^2)=(0.23\pm 0.08)\times 10^4`$ respectively. Carrying out the integration in the same energy regions we obtain $`\mathrm{\Delta }\alpha _{K^+K^{}}(M_Z^2)=(0.65\pm 0.07)\times 10^4`$ and $`\mathrm{\Delta }\alpha _{K^0\overline{K}^0}(M_Z^2)=(0.0392\pm 0.0023)\times 10^4`$. As in the $`a_\mu `$ case our results for these intervals of energies are not so good as in the pion case and the reasons are identical.

We can also try to make an estimation of the kaon contribution in the $`\varphi `$ region. Ref.  gives a $`\varphi `$ contribution of $`\mathrm{\Delta }\alpha _\varphi (M_Z^2)=(5.18\pm 0.12)\times 10^4`$ for $`1.000\text{ GeV}\sqrt{s}1.055\text{ GeV}`$, from where we estimate a value $`\mathrm{\Delta }\alpha _\varphi ^{K\overline{K}}(M_Z^2)4.3\times 10^4`$. The integral in this region gives us $`\mathrm{\Delta }\alpha _{K^+K^{}}(M_Z^2)=(2.15\pm 0.11)\times 10^4`$ and $`\mathrm{\Delta }\alpha _{K^0\overline{K}^0}(M_Z^2)=(1.35\pm 0.07)\times 10^4`$. Hence the sum, as in the $`a_\mu `$ case, is a bit low.

Finally, we have studied also the contributions of pions and kaons to the muonium hyperfine splitting. The hadronic contribution to the hyperfine splitting of the muonium is given by the diagrams in figure 4. As in the previous cases, the hadronic blob must be evaluated and in order to do so one has to resort to dispersion relations.

The ground state hyperfine splitting is given also by eq. 8, but replacing there $`a_\mu ^{had}`$ by $`\mathrm{\Delta }E_{had}`$ in te LHS and the function $`K(s)`$ (related to $`\widehat{K}(s)`$ as established in eq. (9)) appearing there by (see ):

$$K_{split}(s)=\frac{16\alpha ^4m_R^3}{3m_\mu ^2}\left\{\left(\frac{s}{4m_\mu ^2}+\frac{3}{2}\right)\text{log}\frac{s}{m_\mu ^2}\frac{1}{2}\left(2+\frac{s}{4m_\mu ^2}\right)\beta _\mu (s)\text{log}\frac{1+\beta _\mu (s)}{1\beta _\mu (s)}\right\}$$
(14)
where $`m_R`$ is the reduced mass and $`\beta _\mu (s)`$ is defined in eq. (9).

As in the other cases, we have evaluated the pion contribution with different values of the cut-off, finding the results shown in table 3.

As we can see in table 3, the pion contribution barely depends on the value of the cut-off. Here we will compare with the analysis of the $`e^+e^{}`$ and $`\tau `$ decay experimental data done in ref.  in the interval $`4m_\pi ^2s0.8`$ GeV2: $`\mathrm{\Delta }\nu \text{(Hz)}=152.9\pm 1.8`$. Our prediction in the same energy region is $`\mathrm{\Delta }\nu _{\pi \pi }\text{(Hz)}=154\pm 6`$, in perfect agreement with the former estimate. In the case of the kaons we will only give here the result obtained with a cut-off of $`\mathrm{\Lambda }=1.2`$ GeV since this is the region in which the kaon form factor is well reproduced. The values obtained are $`\mathrm{\Delta }\nu _{K^+K^{}}\text{(Hz)}=6.2\pm 0.3`$ and $`\mathrm{\Delta }\nu _{K^0\overline{K}^0}\text{(Hz)}=3.7\pm 0.2`$, and we expect our results to be also a bit low compared to the data, as in the former cases when studying the kaon contribution.

## 6 Conclusions

We have applied the formalism developed in  to describe the pion and kaon vector form factors accounting for unitarity in coupled channels to calculate the contributions of these two mesons to the decay of the $`\tau `$ lepton and to the hadronic part of the anomalous magnetic moment of the muon, the running of the fine structure constant and the muonium hyperfine splitting at low energies where a calculation within perturbative QCD is not available. The evaluation of the branching ratios of the decays $`\tau \pi ^{}\pi ^0\nu _\tau `$ and $`\tau K^{}K^0\nu _\tau `$ are in good agreement with the experiment, although the calculations need a good description of the $`I=1`$ form factors of the mesons up to 1.7 GeV, while the description of the form factors done in  is only good up to 1.2 GeV, due to the opening of more channels and the presence of more resonances at these energies that are not taken into account there. The previous agreement is found because the form factors are dominated by the $`\rho `$ resonance, having small values at high energies, and thus giving a larger weight to the low energy region where our description of the form factor is good.

We have also evaluated the pion and kaon contribution (in the low energy region) to the anomalous magnetic moment of the muon, the running of the QED effective coupling and the muonium hyperfine splitting. The results obtained for the pion are good when compared to the available experimental data analyses. However, in the case of the kaons our values are a bit lower than expected, and this can be due to the fact that the description of the kaon form factors employed here is done in the isospin limit, using an averaged value for the kaon mass (we use the physical values of $`m_{K^+}`$ and $`m_{K^0}`$ for phase space considerations). It is also worth noting that the kaon form factor is essential in the $`\mathrm{\Gamma }(\varphi K^+K^{})/\mathrm{\Gamma }(\varphi K^0\overline{K}^0)`$ problem which is not yet understood (see ).

We want also to stress that the rather large errors that we get in our estimations are mainly due to the value of the $`F_V`$ parameter appearing in the chiral resonance Lagrangians , which is fixed by the $`\rho e^+e^{}`$ decay. More accurate measurements of these quantity will thus be most interesting. Finally, it is worth saying that within the formalism of ref.  the inclusion of another octet of vector resonances is straightforward, although it leads to a rather large amount of free parameters (new $`F_V`$ and $`G_V`$ parameters, bare masses and initial widths in the resonance propagators, since we do not take into account all the relevant channels at that energies), thus loosing the predictive power of the approach.

## 7 Acknowledgements

Useful discussions and careful reading by E. Oset, J. A. Oller and A. Pich are most acknowledged. I want to acknowledge financial support from Ministerio de Educación, Cultura y Deporte. This work is also supported by DGICYT contract number BFM2000-1326 and the EU EURODAPHNE network, contract ERBFMRX-CT98-0169.


text:
# Phase Transitions in Lyotropic Nematic Gels

## 1 Introduction

A polymer gel consists of flexible polymer chains that are cross-linked to form a three-dimensional network Flory  whose volume in response to solvent changes can swell by factors as great as 1000 or more and undergo discontinuous changes along a coexistence line terminating in a liquid-gas like critical point tanaka1 . Dispersions of long rigid rods undergo a transition from an isotropic to a lyotropic nematic phase with increasing rod volume fraction onsager ; fraden . In this paper, we will explore the possibility of creating lyotropic nematic phases in polymer gels with rigid rods either dispersed in their open spaces or forming parts of their constituent polymer chains. Our basic premise is that decreases in solvent quality contract the gel, thereby increasing rod volume fraction and inducing a transition to a nematic phase. A lyotropic nematic gel has the same spontaneous broken rotational symmetry and macroscopic elastic properties as a thermotropic nematic or elastomer FinKoc81 ; deGennes\_gels ; terentjev2 ; lubensky . As a result, it will exhibit the characteristic “soft” elasticity lubensky ; golubovic ; olmsted ; WarBla94  of a nematic gel whereby the shear modulus for shears in planes containing the anisotropy axis vanishes and stresses up to critical distortions vanish for certain elongational and compressional strains. This “soft” elasticity along with unusually large coefficients of thermal expansion suggest interesting technological applications for thermotropic nematic or other liquid crystalline gels including artificial muscles hebert ; ratna , actuators zentel , and electro-optical devices electro-opt . Lyotropic nematic gels might find use in similar applications. It is also imaginable that nature has found ways to use biological versions of these materials to control elastic properties of cells.

A theory for lyotropic nematic gels should be sophisticated enough to treat both the volume-collapse transition doi ; escobelo  of an isotropic gel and the development of nematic order. Tanaka tanaka1  explained the former phenomena using Flory’s theory for gels Flory ; deGennes ; flory3 , which combines the Flory-Huggins theory of polymer solutions with the Flory theory for the entropic elasticity of isotropic elastomers. Brochard brochard  considered gels in thermotropic liquid crystal solvents and concluded that a gel crosslinked in the isotropic phase of the solvent collapses when the solvent undergoes a transition from the isotropic to the nematic phase. Warner and Wang warner1  modified Flory’s theory to treat anisotropic gels using the neoclassical theory WarBla94  for the elasticity of anisotropic rather than isotropic elastomers. They then used the phenomenological Maier-Saupe theory deGPro93  to describe the development of nematic order. Coupling between elasticity and nematic order is provided by the dependence of anisotropic step-lengths in the neoclassical elasticity theory on the nematic order parameter. They found a rich phase diagram, with temperature as a control parameter, in which coexistence of nematic and isotropic phases and a discontinuous uptake of solvent are possible. In this paper, we follow Warner and Wang’s treatment of gel elasticity, but we use the Onsager theory onsager , which provides a quantitatively accurate description for the isotropic-to-nematic (I-N) transition in dispersions of hard rods fraden , rather than Maier-Saupe theory to describe the development of nematic order. Our theory provides a more accurate treatment of the strongly first-order I-N transition of dispersions of hard-rods than does one based on the phenomenological Maier-Saupe theory, which is best suited for a description of the vicinity of the transition in thermotropic systems.

We consider two models depicted schematically in Fig. 1: model 1 in which the polymer chains constituting the gel consist of rigid rods connected by flexible segments and model 2 in which rigid rods are dispersed in the fluid volume between polymer segments. Though we introduce certain not completely controlled approximations to be discussed below, we believe that these models provide a realistic semi-quantitative description of lyotropic nematic gels. In both models, we find as expected a first order I-N transition accompanied by a discontinuous change in volume. As in the systems considered by Brochard brochard , the development of nematic order is accompanied by a decrease in the gel volume. In model 2, we also find lines along which either two isotropic or two nematic phases of differing densities coexist. These lines terminate in mean-field liquid-gas-like critical points, which are expected to retain their mean-field character even when fluctuations beyond mean-field theory are included because of effective long-range forces induced by a non-vanishing shear modulus golubovic .

This paper is organized as follows: In the next section (Sec. 2), we develop the model free energy for both models 1 and 2 including the orientational free energy of rods described by the Onsager theory. In Sec. 3, we construct the phase diagrams for models 1 and 2. We conclude with a brief summary.

## 2 Free energy of nematic gels

In this section, we will derive the free energy for nematic gels. This free energy includes entropic and enthalpic contributions that are present in uncrosslinked polymer solutions, elastic contributions arising from crosslinking, and contributions arising from orienting rigid rods, and it depends the volume fractions of polymer, solvent, and rods. We denote by $`\varphi `$ the total volume fraction of the network, which contains flexible polymers of volume fraction $`\varphi _P`$ and rods of volume fraction $`\varphi _R`$, so that

$$\varphi =\varphi _P+\varphi _R.$$
(1)
The solvent volume fraction is thus $`1\varphi `$. Under the assumption that the rods are confined within the network as it deforms, the ratio of the concentration of the rods to that of the network must be a constant, which we denote by

$$\beta =\frac{\varphi _R}{\varphi }.$$
(2)
In model 2, we have not considered the possibility of an equilibrium of the mobile rods between the inside and the outside of the gel as done in Ref. brochard  for flexible rods chemically identical to the polymer chains of the network. Instead by using Eq. 2 with a fixed $`\beta `$, we have assumed that a constant number of rods stay trapped within the gel as the gel changes its volume. It is possible that the rods stay confined in the polymer network either for kinetic reasons or because of entanglements within the network.

To describe nematic gels immersed in a solvent, we assume that the total free energy can be written as a sum of three contributions

$$=_{mix}+_{el}+_{rod},$$
(3)
where $`_{mix}`$ is the free energy of mixing of the gel with its solvent, $`_{el}`$ is the elastic free energy of the gel network, and $`_{rod}`$ is the free energy of the rods. Within the Flory-Huggins theory, $`_{mix}`$ may be written as Flory ; tanaka1 ; warner1

$$_{mix}=\frac{Vk_BT}{v_c}f_{mix},$$
(4)
where $`V`$ is the volume of the gel and $`v_c`$ is the volume of a lattice site, which is assumed to be $`v_c=a^3`$, where $`a`$ is the monomer diameter. $`f_{mix}`$ is the free energy per lattice site given by

$`f_{mix}`$ $`=`$ $`(1\varphi )\mathrm{ln}(1\varphi )+\chi \varphi _P(1\varphi )+\chi _R\varphi _R(1\varphi )`$ (5)
$`+\chi _P\varphi _R\varphi _P,`$
where $`\chi `$, $`\chi _R`$, and $`\chi _P`$ are the Flory-Huggins parameters that characterize, respectively, the polymer-solvent, the rod-solvent, and the rod-polymer interactions at the level of the second virial approximation. The first term in Eq. (5) represents the entropy of the solvent. Note that the translational entropies of the polymers, $`\varphi _P\mathrm{ln}\varphi _P`$, and rods, $`\varphi _R\mathrm{ln}\varphi _R`$, are absent in Eq. (5) because the chains, which include the rods, are attached to the network deGennes . In order for the Onsager theory to be valid, the solvent quality must be good for the rods so that their mutual interactions are well described by the excluded volume interaction. For simplicity, we assume that $`\chi _R=\chi _P=0`$ corresponding to an athermal solvent for the rods and absence of a direct rod-polymer interactions. Thus, the single parameter $`\chi `$, which measures the strength of interaction between polymer and solvent, controls the solvent quality. It is expected to vary with temperature as $`\mathrm{\Theta }/2T`$, where $`\mathrm{\Theta }`$ is the theta-temperature separating good-solvent ($`T>\mathrm{\Theta }`$) from poor-solvent ($`T<\mathrm{\Theta }`$) behavior.

The elastic free energy $`_{el}`$ introduced by Warner et al. WarBla94  describes the energy change associated with a deformation of a nematic elastomer characterized by homogenous strains parallel $`\lambda _{}`$ and perpendicular $`\lambda _{}`$ to the director (along which the rods are aligned). It may be written as

$$_{el}=\frac{1}{2}k_BTN_c\left[\lambda _{}^2\frac{\mathrm{}_0}{\mathrm{}_{}}+2\lambda _{}^2\frac{\mathrm{}_0}{\mathrm{}_{}}+\mathrm{ln}\left(\frac{\mathrm{}_{}\mathrm{}_{}^2}{\mathrm{}_0^3}\right)\right],$$
(6)
where $`N_c`$ is the total number of network strands, $`\mathrm{}_0`$ is the step length of the polymer in the isotropic phase in which we assume the system was cross-linked, and $`\mathrm{}_{}`$ and $`\mathrm{}_{}`$ are, respectively, the step lengths parallel to and perpendicular to the director in the nematic phase. Strains $`\lambda `$ arise spontaneously due to the anisotropy of the network, and they are measured with respect to an isotropic state characterized by $`\mathrm{}_0`$. Note that $`\mathrm{}_{}`$ and $`\mathrm{}_{}`$ are in general functions of the de Gennes-Maier-Saupe deGPro93  order parameter $`Q_{ij}`$, which describes the orientational ordering of the rods, and they reduce to $`\mathrm{}_0`$ if $`Q_{ij}=0`$. Equation (6) is based on the following assumptions: (i) all chains are sufficiently long that their end-to-end vectors may be described by an anisotropic Gaussian distribution, and (ii) this distribution transforms affinely under macroscopic deformation. Equation (6) has been used to account for many properties of nematic elastomers terentjev2 ; WarBla94 ; terentjev .

Equation (6) differs from the Flory expression for the elastic free energy of a gel Flory ; flory3 , which contains an additional strain-dependent term of the form $`\mathrm{ln}\left(\lambda _{}^2\lambda _{}\right)`$. While Tanaka et al. tanaka1  and Matsuyama et al.  matsuyama  have used the Flory theory with this term included to explain the collapse of isotropic gels, we believe (and later check) that this term does not play a significant role in nematic gels. Therefore, we do not include this term in the discussion that follows warner1 ; deGennes ; edwards . It is, nevertheless, interesting to note that this term is expected to be absent in the so-called phantom model of rubber elasticity edwards . This model essentially ignores the effect of entanglements of the chains and thermal fluctuations of the junctions points and is believed to be valid in the dilute regime. In more refined models, however, where these effects are properly taking into account, there may be additional strain dependent terms contributing to Eq. (6) everaers .

Unlike thermotropic nematic elastomers, which are essentially incompressible, lyotropic nematic gels can undergo large volume changes because of their ability to take up solvent treolar . We measure volume changes by the swelling ratio $`V/V_0=\varphi _0/\varphi `$, where $`V_0`$ is the network volume (and $`\varphi _0`$ its volume fraction) in the reference state, and $`V`$ is the network volume (and $`\varphi `$ its volume fraction) in any particular state of gel. The strains are related to the swelling ratio by

$$\lambda _{}\lambda _{}^2=\frac{V}{V_0}=\frac{\varphi _0}{\varphi }.$$
(7)
This relation allows us to express the elastic free energy Eq. (6) in terms of $`\lambda _{}`$ only. Minimizing Eq. (6) with respect to $`\lambda _{}`$, we obtain

$$\lambda _{}=\left(\frac{\varphi _0\mathrm{}_{}}{\varphi \mathrm{}_{}}\right)^{1/3}$$
(8)
and

$`f_{el}={\displaystyle \frac{_{el}v_c}{k_BTV}}`$ $`=`$ $`{\displaystyle \frac{3}{2}}\nu _c\left({\displaystyle \frac{\varphi }{\varphi _0}}\right)^{1/3}[{\displaystyle \frac{\mathrm{}_0}{\left(\mathrm{}_{}\mathrm{}_{}^2\right)^{1/3}}}`$ (9)
$`\left({\displaystyle \frac{\varphi }{\varphi _0}}\right)^{2/3}\mathrm{ln}{\displaystyle \frac{\mathrm{}_0}{\left(\mathrm{}_{}\mathrm{}_{}^2\right)^{1/3}}}],`$
where $`\nu _c=N_cv_c/V_0`$. Note that Eq. (9) is slightly more general than the one used by Warner et al. warner1 , where the particular case of $`\varphi _0=1`$, i.e. a dry gel, is considered. As pointed out in Ref. tanaka1 , in order for an isotropic gel to undergo collapse it is crucial that $`\varphi _01`$, and we expect a similar conclusion to apply to nematic gels.

The free energy $`_{rod}`$ describes the physics of the rods embedded in the gel. Unlike previous treatments of nematic elastomers and gels, which focus mostly on thermotropic systems, our current treatment focusses on lyotropic gels. We employ Onsager theory onsager  to describe the isotropic-nematic transition that occurs upon increasing rod volume fraction via osmotic compression of the gel. The free energy obtained by Onsager is onsager

$`{\displaystyle \frac{_{rod}}{k_BT}}`$ $`=`$ $`N_R{\displaystyle d^2𝐮\mathrm{\Psi }(𝐮)\mathrm{ln}\left[\frac{4\pi \mathrm{\Psi }(𝐮)N_R}{Ve}\right]}`$ (10)
$`+{\displaystyle \frac{ab^2N_R^2}{V}}{\displaystyle d^2𝐮d^2𝐮^{}\mathrm{\Psi }(𝐮)\mathrm{\Psi }(𝐮^{})|𝐮\times 𝐮^{}|},`$
where $`𝐮`$ is the unit vector specifying rod direction, $`N_R`$ is the number of rods in the network with length $`b`$ and diameter $`a`$ and $`\mathrm{\Psi }(𝐮)`$ is the orientational distribution function. The first term in Eq. (10) is the entropy of the rods, and the second takes into account the excluded-volume interaction between the rods at the level of the second virial approximation, which becomes exact in the limit of infinitely long rods. Equation (10) is the Onsager free energy for rods in an isotropic solvent, and not for rods either attached to or dispersed in a network. It clearly overestimates both rotational and translational entropy of rods since the network will introduce steric constraints whose effects are difficult to estimate. Using the Onsager free energy for the rods rather than one that takes full account of constraints imposed by the network is the principal approximation of our theory. As discussed below, we will treat the rod translational entropy differently in models 1 and 2.

Even in the absence of the coupling between the strains and nematic order, minimizing the free energy $`_{rod}`$ yields an intractable integral equation for $`\mathrm{\Psi }(𝐮)`$. We, therefore, follow Onsager onsager ; warren  and introduce a trial distribution function of the form

$$\mathrm{\Psi }(𝐮)=\frac{\alpha \mathrm{cosh}(\alpha 𝐮𝐜)}{4\pi \mathrm{sinh}\alpha },$$
(11)
where $`\alpha `$ is a variational parameter and $`𝐜`$ is an arbitrary unit vector. Thus, the two integrals in Eq. (10) can be performed analytically:

$`\sigma (\alpha )`$ $`=`$ $`{\displaystyle d^2𝐮\mathrm{\Psi }(𝐮)\mathrm{ln}\left[4\pi \mathrm{\Psi }(𝐮)\right]}`$ (12)
$`=`$ $`\mathrm{ln}\left(\alpha \mathrm{coth}\alpha \right)1+{\displaystyle \frac{\mathrm{arctan}\left(\mathrm{sinh}\alpha \right)}{\mathrm{sinh}\alpha }}`$
$`\rho (\alpha )`$ $`=`$ $`{\displaystyle \frac{4}{\pi }}{\displaystyle d^2𝐮d^2𝐮^{}\mathrm{\Psi }(𝐮)\mathrm{\Psi }(𝐮^{})|𝐮\times 𝐮^{}|}`$ (13)
$`=`$ $`{\displaystyle \frac{2I_2(2\alpha )}{\mathrm{sinh}^2\alpha }},`$
where $`I_2(x)`$ is a modified Bessel function.

Using these results and Eq. (2), we can calculate the rod free energy per site. In model 1, the rods are locked to the network, and there is no independent translational entropy associated with them, although there is rod translational entropy in $`f_{el}`$ arising from fluctuations of the polymer-rod segments constituting the network. In model 2, rods are not attached to the network, and we assume for simplicity that they are free to diffuse throughout the volume of the gel not occupied by polymer segments and that they therefore have a translational entropy per site of $`\varphi _R\mathrm{ln}\varphi _R`$. In real systems, rods may in be sterically confined to finite regions of the gel in which case, our model overestimates the rod translational entropy. The free energies $`f_{rod}^1`$ and $`f_{rod}^2`$ are thus, respectively,

$`f_{rod}^1`$ $`=`$ $`{\displaystyle \frac{_{rod}v_c}{k_BTV}}={\displaystyle \frac{4a}{\pi b}}\varphi \beta \sigma (\alpha )+{\displaystyle \frac{4}{\pi }}\varphi ^2\beta ^2\rho (\alpha )`$ (14)
$`f_{rod}^2`$ $`=`$ $`f_{rod}^1+{\displaystyle \frac{4a}{\pi b}}\varphi \beta \mathrm{ln}\varphi `$ (15)
up to an irrelevant constant in the chemical potential. Note that the term proportional to $`\varphi \mathrm{ln}\varphi `$ represents the translational entropy of the rods. The order parameter of the I-N transition is defined by the tensor tom

$$Q_{ij}=d^2𝐮\mathrm{\Psi }(𝐮)\left[u_iu_j\frac{1}{3}\delta _{ij}\right].$$
(16)
This tensor can be diagonalized to yield

$$Q=\mathrm{Diag}[S/3,S/3,2S/3],$$

where $`S`$ is the scalar order parameter given by

$`S(\alpha )`$ $`=`$ $`{\displaystyle \frac{1}{2}}{\displaystyle d^2𝐮\mathrm{\Psi }(𝐮)\left[3(𝐮𝐜)^21\right]}`$ (17)
$`=`$ $`1{\displaystyle \frac{3}{\alpha }}\left(\mathrm{coth}\alpha {\displaystyle \frac{1}{\alpha }}\right).`$
Note that $`S(\alpha )`$ vanishes in the isotropic phase when $`\alpha =0`$ and that $`S(\alpha )>0`$ in the nematic phase when $`\alpha >0`$.

To complete our description of nematic gels, we must specify the relation between the anisotropy of the polymer chains and the nematic order. We define a step length tensor by $`\mathrm{}_{ij}=R_iR_j/N\mathrm{}_0`$, which conveniently represents the anisotropy of the chains, where $`𝐑`$ is the end-to-end vector of the chains between two crosslinks muthukumar  and $`N`$ is the total number of elements in these chains. The eigenvalues of $`\mathrm{}_{ij}`$ are $`\mathrm{}_{}`$ and $`\mathrm{}_{}`$, which enter into the elastic free energy Eq. (6). In general, $`\mathrm{}_{ij}`$ is some unknown function of the nematic order parameter $`Q_{ij}`$, which may be model dependent. The simplest form of this function allowed by symmetry is terentjev2 ; lubensky

$$\frac{\mathrm{}_{ij}}{\mathrm{}_0}=\delta _{ij}+\frac{1}{2}\eta Q_{ij},$$
(18)
with an unknown coupling parameter $`\eta `$, which depends on the network structure and which will be different for models 1 and 2. Such a linear relationship is well verified experimentally for nematic elastomers finkelman .

In the case of model 1, we assume that there are $`\gamma N`$ rods of length $`b`$ and volume $`\pi a^2b/4`$, and $`(1\gamma )N`$ spacers of size $`a`$ and volume $`a^3`$, which are distributed randomly in a polymer chain, forming a main-chain liquid crystalline polymer muthukumar . Using the freely-jointed chain (FJC) model warner1 ; matsuyama , we find that

$$\eta =\eta _1=\frac{6\gamma (b/a)^2}{1\gamma +\gamma (b/a)^2},$$
(19)
where $`\gamma `$ is related to $`\beta `$ for model 1 in the following way

$$\beta =\frac{\pi b\gamma }{4a\left(1\gamma \right)+\pi b\gamma }.$$
(20)
Note that Eq. (19) is exact for the FJC model and is valid for any form of the distribution function $`\mathrm{\Psi }(𝐮)`$.

For model 2, on the other hand, the FJC result is not expected to apply since the rods are not physically connected to the network chains. However, it is reasonable that for a sufficiently low concentration of the rods, Eq. (18) should still hold with an unknown coefficient $`\eta `$, which we take arbitrarily to be $`\eta =\eta _2=6`$ (the maximum value of $`\eta `$ in model 1). Using Eqs. (17) and (18), we have

$`{\displaystyle \frac{\mathrm{}_{}(\alpha )}{\mathrm{}_0}}`$ $`=`$ $`1+{\displaystyle \frac{\eta }{3}}S(\alpha ),`$ (21)
$`{\displaystyle \frac{\mathrm{}_{}(\alpha )}{\mathrm{}_0}}`$ $`=`$ $`1{\displaystyle \frac{\eta }{6}}S(\alpha ).`$ (22)
In both models $`S>0`$ in equilibrium in the nematic phase, $`\mathrm{}_{}>\mathrm{}_{}`$, and the gel adopts a prolate shape. Generalization to allow an oblate phase are not difficult but will be left for another study. Our final free energy per site for model 1 is $`f_{mix}+f_{el}+f_{rod}^1`$ with the parameter $`\eta `$ given by Eq. (19) while that for model 2 is $`f_{mix}+f_{el}+f_{rod}^2`$ with $`\eta =\eta _2=6`$. We analyze the phase diagrams arising from these free energies in the next section.

## 3 Equilibrium swelling of a nematic gel

In this section, we discuss the equilibrium properties of a nematic gel. The orientational order of the nematic gel is controlled by the parameter $`\alpha `$, which is determined by the condition that the total free energy per site $`f=f_{mix}+f_{el}+f_{rod}`$ is a minimum at $`\alpha =\alpha ^{}(\varphi )`$. The constraint $`\varphi 1`$ implies that $`\alpha ^{}(\varphi )\alpha _{max}`$, where $`\alpha _{max}`$ is the value of $`\alpha ^{}`$ obtained for $`\varphi =1`$. At $`\alpha =\alpha _{max}`$ the maximum possible value of scalar order parameter $`S`$ is reached. Note that the orientational order is governed only by $`f_{rod}`$ and $`f_{el}`$ and not by $`f_{mix}`$. The elastic free energy couples to the nematic order through $`\mathrm{}_{}(\alpha )`$ and $`\mathrm{}_{}(\alpha )`$ as given in Eqs. (21) and (22). As pointed out in Ref. warner1 , although the contribution from $`f_{el}`$ is not negligible, the presence of the cross-linked network does not qualitatively alter the nematic properties of the rods. In particular, if the volume fraction $`\varphi `$ is small, $`f`$ has only one minimum at $`\alpha =0`$, which corresponds to the isotropic state. If $`\varphi >\varphi _1`$, another minimum appears at positive $`\alpha `$, which corresponds to the nematic state. If $`\varphi >\varphi _2`$, the minimum at $`\alpha =0`$ disappears and there is only one minimum at a positive $`\alpha `$. Therefore, the isotropic state is only possible for $`0\varphi <\varphi _2`$ and the nematic state for $`\varphi _1<\varphi 1`$. These features are also found in Onsager theory for lyotropic liquid crystals. However, in nematic gels, the equilibrium phases are more interesting due to the coupling of elastic strains and nematic order.

The chemical potential $`\mu `$ and the osmotic pressure $`\mathrm{\Pi }`$ are two quantities characterizing a nematic gel. They are respectively, given by

$`\mu `$ $`=`$ $`f/\varphi |_{\alpha =\alpha ^{}(\varphi )},`$ (23)
$`\mathrm{\Pi }`$ $`=`$ $`{\displaystyle \frac{}{V}}={\displaystyle \frac{k_BT}{v_c}}\left[f\varphi {\displaystyle \frac{f}{\varphi }}\right]_{\alpha =\alpha ^{}(\varphi )}.`$ (24)
In the nematic phase, their dependance on $`\varphi `$ includes contribution from the dependance of $`\alpha ^{}(\varphi )`$ on $`\varphi `$. The chemical potential governs the uptake of the solvent molecules and the osmotic pressure the mechanical stability of the gel. If $`\mathrm{\Pi }0`$, the gel is stable with the surrounding solvent. If $`\mathrm{\Pi }<0`$ the gel becomes unstable in the absence of an external applied stress, and consequently it shrinks and separates itself from its fluid until it reaches $`\mathrm{\Pi }=0`$. Thus, the equilibrium swelling of the gel follows the volume curve $`\varphi ^{}(\chi )`$ defined by the condition $`\mathrm{\Pi }=0`$, which is equivalent to minimizing the total free energy $``$ with respect to $`\varphi `$. Note that in analogy with the phase diagram of the liquid-gas model, it is interesting to consider isobars $`\varphi ^{}(\chi ;\mathrm{\Pi }_0)`$ describing a gel to which a constant pressure $`\mathrm{\Pi }_0`$ is applied Flory . In the following, we focus mainly on the situation with no applied stress $`\mathrm{\Pi }_0=0`$, and we will not consider situations in which $`\mathrm{\Pi }_0<0`$, which can only be reached by attaching the outer surfaces of the gel to movable walls that can be subjected to tension. In order to reach an equilibrium state of the gel, the external condition, such as the temperature, must change very slowly. On the other hand, if the temperature, and thus $`\chi `$, changes rather rapidly, the gel does not have time to relax, and its concentration and volume are thus fixed. In this case, macroscopic phase separation doi  may take place if $`\varphi _A<\varphi <\varphi _B`$, which means that an isotropic (or nematic) phase of volume fraction $`\varphi _A`$ coexists with an isotropic (or nematic) phase of volume fraction $`\varphi _B`$ within the same gel, where $`\varphi _A`$ and $`\varphi _B`$ are determined by the common tangent construction safran : (i) the osmotic pressure in the two phases are equal: $`\mathrm{\Pi }(\varphi _A)=\mathrm{\Pi }(\varphi _B)`$ and (ii) the chemical potential are equal: $`\mu (\varphi _A)=\mu (\varphi _B)`$. We emphasize that in Onsager theory, the I-N transition is independent of temperature and depends only on the volume fraction of the rods. Therefore, in our model for nematic gels, $`\chi `$ is the only parameter that depends on the temperature ($`\chi 1/T`$). This is in contrast to previous studies warner1  where the temperature dependence comes from the Maier-Saupe interaction parameter and $`\chi `$ is consequently assumed to be a constant independent of temperature. We present in what follows the phase diagrams for models 1 and 2 in the coordinates $`\varphi `$ vs. $`\chi `$ or $`\mathrm{\Pi }`$ vs. $`\chi `$ for fixed values of the parameters $`\nu _c`$, $`\beta `$, $`b/a`$, and $`\varphi _0`$.

### 3.1 Nematic gels with rods linked to the network: model 1

In model 1, the rods are part of the network in which a polymer chain consists of rigid rods and flexible spacers. Note that the parameters $`\varphi _0,\nu _c,\beta ,b/a`$ and $`\mathrm{}_0`$ are not all independent. This is because we have assumed that the deformation of the network is affine in deriving the elastic free energy Eq. (3). This in turn implies that there is only one characteristic length scale of the network, the end-to-end separation of its constituent chains, and this length must be of the order of the average distance between cross-links geissler . This condition imposes that $`\nu _c(a/\mathrm{}_0)^3N^{3/2}`$ and $`\varphi _0(a/\mathrm{}_0)^2N^{1/2}`$, where $`N`$ is the total number of elements (spacers+rods) in the chains between cross-links tanaka1 . Note that only when $`N1`$, the average distance between cross-links is larger than the rod length, which is required to justify a posteriori Eq. (2). For example, for $`b/a=50`$, $`\beta =0.284`$ and $`N=100`$, we find that $`\nu _c710^6`$ and $`\varphi _0510^3`$. These values are used below to construct the phase diagram.

In Fig. 2 the phase diagram of the gel is given in two sets of coordinates: in (a) in terms of $`\varphi `$ vs. $`\chi `$ and (b) in terms of the osmotic pressure $`\mathrm{\Pi }`$ vs. $`\chi `$. Thick solid lines are isobars of constant osmotic pressure for $`\mathrm{\Pi }=0.005`$, and $`\mathrm{\Pi }=0`$. The most remarkable feature of these isobars is the discontinuity in volume fraction (collapse) at a particular value of $`\chi `$ defined as $`\chi ^{}`$. The isobar $`\mathrm{\Pi }=0`$ is called the volume curve, and it delimits the region of absolute stability of the gel in the absence of applied stress. Collapse on the volume curve occurs at $`\chi ^{}0.94`$. We emphasize that this collapse is fundamentally different from the collapse of an isotropic gel discussed by Tanaka tanaka1 . In our case, the collapse is driven by the first-order nematic-isotropic transition as can be seen in Fig. 3, which shows the discontinuous change of the nematic order parameter $`S`$ along the volume curve. Note that $`S1`$ in the nematic phase, which means that the rods inside the gel are highly ordered. This is consistent with experimental observations on nematic elastomers finkelman . As shown in Fig. 4, the development of nematic order in the gel results in anisotropy in the strains.

In Fig. 2a, thin solid lines delimit the isotropic-nematic coexistence: the lower line $`\varphi _A(\chi )`$ is the boundary of the isotropic phase and the upper line $`\varphi _B(\chi )`$ is the boundary of the nematic phase. As mentioned in Sec. 3, if the external condition changes rapidly and the system is quenched to a particular point within the coexistence region, macroscopic phase separation will occur. The volume fractions of the rods in the two phases are $`\beta \varphi _A`$ and $`\beta \varphi _B`$, respectively. They are both of the order of $`a/b`$, which is smaller than the maximum volume fraction of the rods $`\beta `$. Note that the coexistence region widens as $`\chi `$ increases. This may be attributed to the interaction between the rods becoming less repulsive as $`\chi `$ increases. A similar feature has been pointed out by Flory flory1  and Flory and Warner flory2  in a different system consisting of a solution of rods in the absence of any elastic network. Note also that a qualitatively similar behavior has been predicted theoretically warren ; lekkerkerker  and observed experimentally fraden  in solutions of rods where the interaction between rods is attractive and is induced by depletion interaction.

### 3.2 Nematic gels with mobile rods: model 2

In model 2, the rods are mobile but confined within the gel. Unlike model 1, the parameters in model 2 are less restricted. Using a typical value for the shear modulus of an elastomer $`10^5\text{J/m}\text{3}`$ terentjev  and from Ref. tanaka1 , we estimate that $`\nu _c10^5`$ and $`\varphi _00.001`$. As can be seen in Figs. 5 to 7 with different values of $`\nu _c`$, $`\beta `$, and $`b/a`$, the phase diagrams of model 2 have two common features with model 1: the discontinuous collapse and the coexistence of isotropic-nematic phases. In addition, model 2 has two additional interesting features: the coexistence of two isotropic phases along a line terminating at a critical point and the coexistence of two nematic phases along another line terminating at another critical point.

To see the coexistence of two isotropic phases, we expand the osmotic pressure Eq. (24) in the isotropic phase ($`\alpha =0`$) up to fourth order in $`\varphi `$:

$$\frac{\mathrm{\Pi }v_c}{k_BT}=\delta \varphi ^2+\frac{\varphi ^3}{3}\stackrel{~}{\nu _c}\varphi ^{1/3}+\xi \varphi ,$$
(25)
where $`\delta =\frac{1}{2}\chi (1\beta )+4\beta ^2/\pi `$ and $`\stackrel{~}{\nu _c}=\nu _c/\varphi _0^{1/3}`$. The last term $`\xi \varphi `$ in Eq. (25), with $`\xi =4a\beta /\pi b`$ comes from the translational entropy of the rods proportional to $`\beta \varphi \mathrm{ln}\varphi `$ in Eq. (15), which is specific to model 2. The coexistence of two isotropic phases ends at a critical point, the location of which is found by requiring the first and second derivative of the osmotic pressure with respect to $`\varphi `$ to be zero $`\mathrm{\Pi }^{}=\mathrm{\Pi }^{\prime \prime }=0`$. This critical point located at ($`\delta _c`$,$`\varphi _c`$) only exists in fact when $`\mathrm{\Pi }(\delta _c,\varphi _c)0`$. This last condition imposes that $`\xi \xi _e`$, with $`\xi _e=\frac{4}{9}375^{1/4}\stackrel{~}{\nu _c}^{3/4}`$. Therefore as $`\xi `$ varies, the critical point follows a line which ends at a critical endpoint when $`\xi =\xi _e`$ tanaka1 . Since $`\xi _e>\xi =0`$ in model 1, the volume curve does not have a critical point in this case and the coexistence between two isotropic phases is not possible, as found indeed in the previous section.

Equation (25) was derived by Tanaka for an isotropic gel with $`\xi =\nu _c/2\varphi _0`$. As discussed in section 2, the term proportional to $`\xi `$ arises from the additional strain dependent term $`\mathrm{ln}\left(\lambda _{}^2\lambda _{}\right)`$ in the elastic free energy. Hence, the existence of the line of coexistence of two isotropic gels terminating at a critical point as observed by Tanaka is possible only if this term is included tanaka1 . In the absence of this term, there could only be a continuous volume change induced by the change of quality of the solvent. In contrast, we have found in the case of nematic gels a discontinuous volume change even without including the controversial strain dependent term. Thus, this confirms that the physical origin of the collapse for nematic gels is the isotropic-nematic transition.

Fig. 5 shows the coexistence lines between two isotropic gels terminating at a critical point at $`\chi _c`$, in the case where this critical point is located at $`\chi _c<\chi ^{}`$. The dotted line in Fig. 5 represents a triple point, where the two isotropic gels coexist with a nematic gel. For a larger value of $`\nu _c`$, we note that either $`\chi _c>\chi ^{}`$ or when there is no critical point, and the phase diagram looks very much like Fig. 2, as shown in Fig. 6. Thus, the isotropic-nematic coexistence region has swallowed the region of coexistence of two isotropic gels. This means that in this region phase separation into two isotropic phases is immediately followed by phase separation into a nematic phase and an isotropic phase. Note also that in this case, the collapse occurs at a smaller value of $`\chi ^{}4`$. This is expected since the elasticity of the network favors contraction of the gel. For completeness, the phase diagram of Fig. 5 is shown in the coordinates osmotic pressure $`\mathrm{\Pi }`$ vs. $`\chi `$.

When the ratio of the volume fraction of the rods and that of the network defined as $`\beta `$ is increased while keeping the other parameters fixed, the coexistence region of isotropic and nematic phases moves to lower volume fraction $`\varphi `$. This opens up the possibility of coexistence of two nematic phases at higher volume fraction with different volume fractions and different order parameters. This is indeed the case as shown in Fig. 7 for $`\beta =0.78`$ and $`b/a=100`$. The coexistence region of the two nematic phases ends at a critical point located at $`\chi _c^{}3.1`$ and $`\varphi _c^{}0.14`$, and at a triple point $`\chi _t3.15`$ where two nematic gels coexist with an isotropic gel. The coexistence of two nematic phases has been predicted in the literature in systems different from the one we have considered in this paper. In a solution of rods in the absence of an elastic network, it was predicted by Flory flory1 ; flory2 , and more recently it was predicted in Ref. warner1  in a system composed of a nematogenic network immersed in a nematogenic solvent. The coexistence of two nematic phases is a novel feature of our model, which is more subtle than in previous studies of nematic gels since in our case only the network has nematogenic properties. The phase diagram of Fig. 7 is shown in the coordinates osmotic pressure $`\mathrm{\Pi }`$ vs. $`\chi `$. As compared with Fig. 5, the critical point is now on the other side of the line of coexistence of the isotropic and nematic phases.

## 4 Summary and Conclusion

In this paper, we have studied the phase behavior and the collapse of a lyotropic nematic gel using Onsager theory to describe the isotropic-nematic transition. Upon decreasing the quality of the solvent sufficiently, we find that a nematic gel always undergoes a discontinuous volume change, even when the rods embedded in the gel are not physically linked to the network. The discontinuous volume change is accompanied by an isotropic-nematic transition, and for this reason it is of a different nature than the one discussed by Tanaka for isotropic gels. We have discussed the possible phase diagrams that these systems should exhibit; in particular, we have shown that three distinct coexistence phases are possible, i.e. isotropic/isotropic (I/I), isotropic/nematic (I/N), and nematic/nematic (N/N). The I/N coexistence is always present, the I/I coexistence and N/N coexistence may be present depending on the precise value of the parameters.

Our model uses the Onsager free energy for rods in an isotropic solvent to describe rods in a polymer gel. We considered two models: Mmodel 1, in which rods are a part of the network and model 2, in which the rods are free to move within the free space of the gel but not permitted to escape from it. In model 2, we retained the full translational entropy of the Onsager theory, whereas in model 1, we set it equal to zero since the rods formed a part of the polymer network. Thus, in both models, we overestimate the rotational entropy of the rods and we overestimate rod translational entropy in model 2. It would be interesting to consider models that provide more realistic treatments of these entropies. Our treatment also neglects completely the random torques and forces that the randomly cross-linked network exerts on the rods. These random fields are definitely present, and they may make it difficult to create an aligned lyotropic nematic gel in the laboratory.

We hope, nevertheless, that this paper will motivate experimental work on gels with rods embedded in them. These experiments are important because of the potential applications of these materials: these gels are in some sense a new type of sensors, which respond to a change in osmotic pressure by a change of volume. In particular, our work is relevant to some experiments which are now undertaken using crosslinked diblock copolymers as rigid rods embedded in a polymer network discher .

###### Acknowledgements.

We acknowledge M. Warner for stimulating discussions at an early stage of this paper, Ranjan Mukhopadhyay, P. Dalhaimer, and D. Discher for the many fruitful discussions. This work was supported in part by the NSF under Grant No. DMR00-9653 (D.L. and T.C.L.) and by NIH under Grant No. HL67286 (A.W.C.L.).


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# A quantum critical point in the transverse field of Mn12 system

## Abstract

Using exact diagonalization method,we studied the ground state of the anisotropic molecular magnets and find a critical point in the transverse field,which may divide the quantum tunneling region into two different parts. Possible ways to observe and take advantage of this point by varying the transverse field are suggested.

Recently the macroscopic quantum phenomena in large spin anisotropic magnets is attracting much attention among both theorists and experimentalists\[1-2\].Many efforts has been done to measure the step-wise magnetization loop,classify different temperature regimes, and find different theoretical explanation for each. Quantum resonant tunneling is the underlying mechanism that leads to abrupt change in the magnetsation. However,it’s not easy to take into account various factors that may influence the result quantitatively,which sometimes results in sheerly different pictures\[3-6\]. Fortunately,the model Hamiltonian has been established and widely used in theoretical analysis. Many work has been starting from the single large spin model, treating other parts as mean fields,with some static or dynamic distribution function. There are three different temperature regimes that can be described as different phases:thermal-activated regime,thermal-assisted regime,and purely quantum tunneling regime. Apparent phase transition(PT) has been studied by analytical and numerical means and both first and second order phase transition are found. In this paper,through a properly defined order parameter, we find a kind of quantum phase transition(QPT) for Mn12 which is induced by continuous change of transverse field in the third regime. Its experimental consequences is suggested.

Firstly,the model Hamiltonian of Mn12 is

$$H=D(S^z)^2B(S^z)^4C((S^+)^4+(S^{})^4)g\mu _Bh_xS^xg\mu _Bh_zS^z$$
(1)
where the first and second terms are diagonal part of the crystal field,the third term is the off-diagonal part. The last two terms represent external field. In writing down it, we neglect all the other internal degrees of freedom of the cluster on one lattice site,i.e.,the high energy spectrum which can be deviating the description of fixed spin magnitude,for the antiferromagnetic coupling between internal spins (4 spins 3/2 and 8 spins 2 for Mn$`{}_{12}{}^{})`$ is rather large. This is called the “mesoscopic ” approach. The parameters

are determined by various measurements. In the following we choose $`D0.60K,B/D`$ $`0.002,`$ $`C310^5K,`$which are obtained in EPR experiments. Furthermore we set $`h_z=0`$ to study pure transverse field effect.

In the pure quantum relaxation regime,without the longitudinal field,tunneling occurs between degenerate ground states $`S`$ and $`+S.`$ In the Landau-Zener theory the transition probability is given by:

$$P_{S,S}=1\mathrm{exp}(\mathrm{\Gamma }_{S,S})$$
(2)
with

$$\mathrm{\Gamma }_{S,S}=\pi \mathrm{\Delta }_{(S,S)}^2/[4\mathrm{}Sg\mu _BdH/dt]$$
(3)
which is determined by tunneling splitting as well as sweeping rate of applying field. In this paper,however, we will study a related problem—the characteristic of the ground state— and understand the physics in a different way. We consider the states with largest $`\left|S_z\right|`$,denoted as $`|g,`$which is also energetically lowest in most cases. Generally $`|g`$ can be expanded as

$$|g=\underset{m=S}{\overset{S}{}}c_m|m$$
(4)
Now we define order parameter as the difference of probability of the $`|\pm S`$ components in $`|g:`$

$$\delta =\left|c_s\right|\left|c_s\right|$$
(5)
For situations where quantum tunneling due to ground state dynamics dominates in sufficiently low temperature, $`\delta `$ measures the ability of ground state $`|g`$ to transfer spins from one side in magnetic spectrum to other side. Some cases corresponding to $`(1)B=0,C=0.(2)B=0.002,C=0.(3)B=0,C=10^5`$ ,are studied and demonstrated in Figure 1.The $`\delta `$ line changes abruptly near some point of $`h_x`$,showing a quantum critical point $`h_c`$ in the classical limit $`S\mathrm{}`$.Across this narrow crossover region,the difference of $`|\pm S`$ components in $`|g`$(i.e.,$`\delta `$),changes from almost 1 to 0.When $`\left|h_x\right|>h_c,`$ numerical results show equal components of the “bare” states $`S=\pm 10,`$in our case. The effect of $`B`$ and $`C`$ term on the $`\delta `$ line,especially on the crossover position are easy to understand.$`B`$ term tends to strengthen the anisotropy,leading to higher barrier between the positive and negative half of the magnetic spectrum. Thus a larger value of $`\left|h_x\right|`$ is needed to cause tunneling combination. However, the $`C`$ term is transverse and will help tunneling,and because of its four-ordered operator form,can influence the results greatly by a little change of its value($`10^5`$ relative to $`D`$,and $`10^2`$ to $`B`$). The combined effect is shown in Figure 2.The $`C`$ term quickly decreases the difference of the two“phases”. In some systems, $`C310^5`$ so maybe we need some trick to really observe the critical point.

Also we calculated the distribution on bare states of $`|g`$.As is evident from Figure 3.The $`|\pm S`$ components are sizable near the crossover region in the $`\delta =0`$ phase. The experimental consequence is,in a well prepared sample,if we drive all sample sites to $`|S=10`$ state,a considerable portion of lattice site can tunnel to the $`|S=10`$ state through the ground state channel, if the transverse field is properly controlled. Or,by increasing the transverse field across the crossover region,we can “pump” many sites from one side of the magnetic spectrum to another. Such scenario is related to relaxation experiment.

To conclude,by means of exact diagonalization,we find a crossover in the Hamiltonian of molecular magnets,through which the difference of amplitudes of $`|\pm S=10`$ states in ground state are changed from almost 1 to zero. This property might have some experimental consequences in the purely quantum regime of the magnetization relaxation which is caused by tunneling through the ground state channel.

Acknowledgment

This work is supported by National Natural Science Foundation of China, Shanghai Research Center of Applied Physics and Institute of Physics of Chinese Academy of Sciences.

Caption:

Figure 1. The amplitude difference $`\delta `$ of the $`|\pm S`$ components in the ground state $`|g`$ for three groups of $`B,C`$ values.The $`\delta `$ line changes abruptly near some $`h_x`$ points. The effect of $`B`$ is to broaden the cental “phase”of the diagram, while the $`C`$ value effects the opposite way.

Figure 2. For larger $`C`$ values the central phase narrows quickly and will disappear at large enough $`C`$ value.This made observation of the critical point of transverse field more subtle and difficult.Here we plotted two lines corresponding to $`C=10^5`$ and $`C=210^5.`$

Figure 3.The amplitudes of the ground state projected to bare states:$`|S,\mathrm{},|S`$,for cases $`(a)`$ $`h_x=1,(b)`$ $`h_x=2.3`$ ,$`(c)`$ $`h_x=2.7,(d)`$ $`h_x=3.3.`$ Both $`B`$ and $`C`$ are choosen to be zero.The distribution tends to become symmetric as $`h_x`$ transcends some value.


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# Instanton vacuum at finite density of quark matter

## Abstract

We study light quark interactions in the instanton liquid at finite quark/baryon number density analyzing chiral and diquark condensates and investigate the behaviors of quark dynamical mass and both condensates together with instanton liquid density as a function of quark chemical potential. We conclude the quark impact (estimated in the tadpole approximation) on the instanton liquid could shift color superconducting phase transition to higher values of the chemical potential bringing critical quark matter density to the values essentially higher than conventional nuclear one.

Aiming to provide a good insight into the real world we are interested in deriving the QCD phase diagram from the first principles as a function of temperature, chemical potential and number of flavors. While much was has been learned about the phase structure of QCD at finite temperature (combining the perturbative theory analysis and lattice simulations), this structure at nonzero quark/baryonic densities has been less explored. The former discovered that with the temperature dropped below the critical value, chiral symmetry is broken and quarks become confined. Moreover, both fundamental phenomena, seems, take place at the same temperature indicating they are tightly knitted . This result is considered as one of the most indicative to investigate the QCD dynamics. Indeed, the lattice studies allow us to compare the changing behavior of physical observables on both $`T_c`$ sides providing very important information on the underlying excitations responsible for confinement or chiral symmetry breaking. And if the letters are more understandable being, according the common wisdom, the instanton-like excitations, different ideas for those responsible for confinement are still under debates. We believe the recent developments  could be illuminating on the way of resolving this fundamental problem.

The factorized form of the generating functional of instanton liquid (IL) model ,  $`𝒵=𝒵_g𝒵_\psi `$, where the factor $`𝒵_g`$ provides nontrivial gluon condensate while the fermion part $`𝒵_\psi `$ is responsible to describe the chiral and diquark condensates in instanton medium, allows us to investigate the condensate excitations. $`𝒵_g`$ is supposed to be saturated by the superposition of the pseudo-particle (PP) fields ((anti-)instantons).

The quark fields are considered to be influenced by the certain stochastic ensemble of PPs while calculating the quark determinant. The fermion field action is approached by the zero modes which are the solutions of the Dirac equation $`[i\widehat{D}(A_{\overline{I}I})i\mu \gamma _4]\mathrm{\Phi }_{\overline{I}I}=0`$ with chemical potential $`\mu `$ , in the field of PP. With the auxiliary integration over the parameter $`\lambda `$ the quark determinant $`Z_\psi `$ may be exponentiated to the following form with dimensionless variables for the massless quarks of two flavors and three colors

$`𝒵_\psi {\displaystyle }d\lambda {\displaystyle }D\psi ^{}D\psi \mathrm{exp}\{N(\mathrm{ln}{\displaystyle \frac{n\overline{\rho }^4}{\lambda R}}1)\}\times `$
$`\times \mathrm{exp}\left\{{\displaystyle \frac{dk}{\pi ^4}\underset{f=1}{\overset{2}{}}\psi _f^{}(k)(\widehat{k}i\widehat{\mu })\psi _f(k)}+V\right\},`$
$`V=V_L+V_R,V_L=\lambda (\psi _1^LL_1\psi _1^L)(\psi _2^LL_2\psi _2^L),`$
and to get the right hand chiral components one should change $`LR`$, $`\psi _f^T=(\psi _f^R,\psi _f^L)`$, and interaction terms are defined by the corresponding Fourier-components of zero modes , , $`\mu _\nu =(\mathrm{𝟎},\mu )`$. Then we are well armed to calculate the chiral condensate

$$\psi ^{}(k)\psi (l)=\pi ^4\delta (kl)TrS(k),$$

if the quark Green function $`S(k)`$ is known and the diquark condensate also

$$\psi _{1\alpha i}^{L,R}(k)\psi _{2\beta j}^{L,R}(l)=ϵ_{12}ϵ_{\alpha \beta }\pi ^4\delta (k+l)F_{ij}^{L,R}(k),$$

as the solutions of the Gorkov-Dyson-Schwinger equations.

The corresponding solutions for the suddle point $`\lambda `$ of $`𝒵_\psi `$ are shown in Fig. 1 (practically free energy in one loop approximation). The quark feedback upon the instanton background is pretty limp and could be perturbatively incorporated as a small variation of instanton liquid parameters $`\delta n`$ and $`\delta \rho `$ around their equilibrium values of $`n`$ and $`\overline{\rho }`$. We describe further the quark feedback dealing with PPs changing their sizes adiabatically i.e. $`\rho \rho (x,z)`$. It results to the interaction of quarks and scalar field of the $`\delta \rho `$ deformation what in turn modifies the $`L`$ and $`R`$ kernels in the generating functional. The corresponding solutions of the modified (in tadpole approximation) suddle point equations are also exposed in Fig. 1. The dynamical quark mass $`M`$ (solid lines) and the quark condensate $`i\psi ^{}\psi =iTrS(x)|_{x=0}`$ (dashed lines) are presented in Fig. 2 where the lower curves correspond to the calculation with modified generating functional. Through this paper the value of renormalization constant is fixed by $`\mathrm{\Lambda }=280\text{MeV}`$. Fig. 3 shows the instanton liquid density for the phase with non-zero chiral condensate (diquark condensate absent). Let us notice that all the curves give the reliable estimates in the interval extending till the vicinity of crossing points.

Apparently, the physical picture which might be extracted from the results obtained is regulated by the crossing points of solid and dashed curves in Fig. 1. That corresponding the smallest critical value of the chemical potential $`\mu _c400\text{MeV}`$ (for the nonperturbated IL), in principle, is in conformity with the estimate given in ,  ($`\mu _c\text{340}MeV`$). Meanwhile, in  it was mentioned that such an estimate leads to nonrealistic values of critical quark density for the transition to color superconducting phase. That estimate occurs to be quite comparable with conventional nuclear density $`n_0=0.45\text{fm}^3`$. Our approach teaches including the quark interaction with IL certainly increases $`\mu _c`$. It is clear already from the second $`\mu _c700\text{MeV}`$ (the corresponding quark density is exhibited in Fig. 4). Moreover, the position of upper dashed curve in Fig. 1 (the perturbated IL) signals that the $`\mu _c`$ for transition to color superconducting phase might be shifted to very high values laying, rather, beyond the validity interval of IL model. It happens because the interquark Coulomb field strengths are comparable or even exceed the instanton ones and therefore the assumption about the saturating configurations becomes invalid.


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# Filling control of the pyrochlore oxide Y2Ir2O7

Recently pyrochlore iridates, $`R_2`$Ir2O7 ($`R`$ = Y and lanthanides), have provided additional research interests in geometrically frustrated magnetic systems. $`^{\text{?}\text{}\text{?}\text{}\text{?}\text{)}}`$ These materials were reported as early as about 30 years ago but were little studied. $`^{\text{?}\text{)}}`$ Kennedy et al. $`^{\text{?}\text{)}}`$ studied the crystal structure of the materials, but they have not reported the low-temperature properties, which are essential for the characterization of the frustrated magnetic systems.

The magnetic frustration arises because of the pyrochlore structure in which $`R`$ and Ir sub-lattices form individual networks of linked tetrahedra. Systematic variations of the physical properties have been investigated by changing the elements of the $`R`$ site. $`^{\text{?)}}`$ Furthermore, one may expect that each Ir ion has a quantum spin $`S`$ = 1/2 if the 5 $`5d`$ electrons in the $`t_{2g}`$ orbitals are localized in the presence of strong electronic correlation. Although a quantum spin liquid state is theoretically expected for antiferromagnetic Heisenberg pyrochlore magnet, $`^{\text{?}\text{)}}`$ there have been few candidates of the actual materials studied up to now. Besides, Fujimoto $`^{\text{?}\text{)}}`$ theoretically showed for a hole-doped pyrochlore Mott-insulator based on an $`s`$-electron system that the electronic specific-heat coefficient $`\gamma `$ exhibits a divergent behavior near the boundary of metal-insulator transition. These urge us to study the $`S=1/2`$ pyrochlore system, pyrochlore iridates.

Of the pyrochlore iridates, Y2Ir2O7 serves as a reference material, since it does not possess a magnetic rare-earth element on the $`R`$ site and its physical properties are comparable with those of its isomorphs Y2Mo2O7 $`^{\text{?}\text{)}}`$ and Y2Ru2O7 ,$`^{\text{?}\text{)}}`$ based on $`S=1`$.

Y2Ir2O7 exhibits non-metallic behavior down to 4.2 K and exhibits quite a small ferromagnetic (FM) component below $`T_\mathrm{m}`$ = 170 K, though it has not been well understood whether such FM component is intrinsic or not. $`^{\text{?, ?)}}`$ In spite of the non-metallic behavior, it has been reported by Taira et al. $`^{\text{?)}}`$ that the $`\gamma `$ is finite, 4.1(3) mJ/K2mol-Ir, suggesting the existence of the Fermi surface. We will discuss the origins of the finite $`\gamma `$ and the FM component of Y2Ir2O7. It is vital to investigate the filling control of Y2Ir2O7 in order to search for the metallic phase adjacent to the strongly correlated nonmetallic phase. We succeeded in synthesizing hole-doped material, namely Y2-xCaxIr2O7 ($`x`$ = 0.2, 0.3, 0.4 and 0.6). As the main purpose of this note, we will show the metal/non-metal (M/NM) crossover and the enhancement of the $`\gamma `$ in Y2-xCaxIr2O7.

We used polycrystals synthesized by the conventional solid-state-reaction method. $`^{\text{?)}}`$ We measured the resistivity by a standard four-probe method below 300 K and the specific heat by a relaxation method between 1.8 and 300 K (Quantum Design, PPMS). We investigated the dc magnetization with a SQUID magnetometer (Quantum Design, MPMS5S) between 1.8 and 350 K.

The lattice parameters at room temperature depend little on $`x`$ ($`a=10.184(2)\mathrm{\AA }`$, cubic) except for $`x`$ = 0.0 ($`a=10.176(1)\mathrm{\AA }`$, cubic). We note that transport properties at room temperature also change from non-metallic to metallic between $`x`$ = 0.0 and 0.2.

In Fig. 1, we plot the resistivities of Y2-xCaxIr2O7. Y2Ir2O7 exhibits non-metallic behavior, as we previously reported. $`^{\text{?)}}`$ For $`x`$ = 0.2, it exhibits metallic behavior down to about 120 K, and non-metallic behavior at lower temperature. For $`x`$ = 0.3, 0.4 and 0.6, it exhibits metallic behavior at least down to 0.3 K; however, no sign of superconductivity has been observed.

In Fig. 2, we plot the dc magnetic susceptibilities $`M(T)/H\chi (T)`$ ($`\mu _0H`$ = 1 T). Very small FM component, amounting to $`4\times 10^3`$ of the saturated moment of $`S=1/2`$ spins, is observed for $`x`$ = 0.0 ($`T_\mathrm{m}`$ = 170 K) and 0.2 ($`T_\mathrm{m}`$ = 100 K). The $`T_\mathrm{m}`$ of Y2Ir2O7 is consistent with the value previously reported by us $`^{\text{?)}}`$ and by Taira et al. $`^{\text{?)}}`$ The FM component was not observed above $`x`$ = 0.3. Thus, the magnetic ground state appears to be correlated with non-metallic ground state. We obtained the effective spin $`S_{\mathrm{eff}}`$ = 0.07(1) from the Curie-Weiss fitting ($`\chi (T)=\chi _0+\frac{4\mu _\mathrm{B}^2S_{\mathrm{eff}}(S_{\mathrm{eff}}+1)}{3k_\mathrm{B}(T\theta _{\mathrm{CW}})}`$) for Y2Ir2O7 above $`T_\mathrm{m}`$. It corresponds to only 14(2)% of the expected spin $`S`$ = 1/2.

Small magnetic moment of Y2Ir2O7 below $`T_\mathrm{m}`$ may be due to either spin-glass ordering or canted antiferromagnetic ordering. Since no anomaly was observed at around $`T_\mathrm{m}`$ in specific heat (data not shown), the FM component is attributable to spin-glass ordering as previously reported in other pyrochlores, such as Y2Mo2O7 $`^{\text{?)}}`$ and Y2Ru2O7 $`^{\text{?)}}`$ .

We should note that an additional steep increase of magnetization was observed for all the materials with decreasing temperature below about 15 K. Since no change in $`\rho (T)`$ was observed below this temperature, the increase is attributable to magnetic impurities or Ir spins at grain boundaries.

In Fig. 3, we plot the specific heat divided by temperature, $`C_P(T)/T`$, against $`T^2`$. Solid line for $`x`$ = 0.0 denotes the quadratic fitting, $`C_P/T=\gamma +\beta T^2`$, between 14 and 20 K. Below 14 K, it is difficult to perform a valid quadratic fitting because of additional increase of $`C_P/T`$ with decreasing $`T`$. $`^{\text{?}\text{)}}`$ This increase cannot be explained in terms of the localization effect, since in a such case $`C_P/T`$ should exhibit linear behavior (the Debye $`T^3`$ term) with finite intercept $`\gamma `$ at least up to 20 K. We speculate that the origin of the increase is attributable to a magnetic contribution, since it appears to correspond to the steep increase of $`\chi (T)`$ below 15 K.

Although $`C_P/T`$ of Y2Ir2O7 at 1.8 K is 5.8(2) mJ/K2mol-Ir, we may consider that the $`\gamma `$, which is equal to 0.0(5) mJ/K2mol-Ir, is the intrinsic $`\gamma `$. This value strongly suggests that Y2Ir2O7 is a Mott insulator.

In the inset of Fig. 3, we show the $`\gamma `$ against the substitution content $`x`$. The $`\gamma `$ is obtained from the quadratic fitting between 14 and 20 K. We note that the Debye temperature is $`\Theta _\mathrm{D}`$ = 400(10) K and depends little on $`x`$. Once additional holes are introduced into the half-filled $`t_{2g}`$ band, the finite density of states at the Fermi level appears. The $`\gamma `$ for $`x`$ = 0.2 is 8.1(5) mJ/K2mol-Ir much greater than the value, 1(1) mJ/K2mol-Ru, for the corresponding material Y1.8Bi0.2Ru2O7. $`^{\text{?)}}`$ With increasing $`x`$ across the M/NM boundary, $`\gamma `$ nearly monotonically increases without clear divergent behavior. This is in contrast with the behavior in Y2-xBixRu2O7, for which $`\gamma `$ takes a sharp maximum at the metal-insulator boundary. $`^{\text{?)}}`$ In order to explain the apparent discrepancy between our results and the theory based on an $`s`$-electron ,$`^{\text{?)}}`$ we should take into account of the role of $`5d`$ electrons, which give rise to more complicated band structure compared with that of $`s`$ electrons.

In summary, we have revealed that Y2Ir2O7 is a Mott insulator. We have also shown that the density of states at the Fermi level rapidly changes with $`x`$ by the filling control of Y2Ir2O7. The magnetic ground state appears to occur concomitantly with non-metallic state.

The authors acknowledge D. Yanagishima for his contributions. They would like to thank T. Ishiguro for his support. They appreciate stimulating discussion with R. Higashinaka, M. Sato, S. Fujimoto and H. Tsunetsugu. H. F. acknowledges financial support from JSPS Research Fellowships for Young Scientists. This work has been supported by the Grant-in-Aid for Scientific Research(S) from the Japan Society for Promotion of Science, by the Grant-in-Aid for Scientific Research on Priority Area ”Novel Quantum Phenomena in Transition Metal Oxides” from the Ministry of Education, Culture, Sports, Science and Technology, and by a Grant from CREST, Japan Science and Technology Corporation.