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# Collectivity of motion in undercooled liquids and amorphous solids

## I Introduction

Research into the physics of glasses spans a large temperature range, from the liquid to near $`0`$ K. There are a number of characteristic temperatures. The melting temperature, $`T_\mathrm{m}`$, marks the crossover to the undercooled regime, where the liquid is no longer the thermodynamic ground state. The Kauzmann temperature, $`T_\mathrm{K}`$, is the temperature where the entropy of the liquid would fall below the one of the corresponding crystal. It is sometimes interpreted as an ideal glass transition temperature. Before $`T_\mathrm{K}`$ is reached upon cooling, any real system arrests at the glass-transition temperature, $`T_\mathrm{g}`$, into a solid like state, the glass. This temperature $`T_\mathrm{g}`$ shows e.g. as a change in volume expansion or a (smeared) jump in the specific heat. By definition one has in all systems $`T_\mathrm{K}<T_\mathrm{g}<T_\mathrm{m}`$. The exact value of the glass-transition temperature depends on cooling rate, pressure and other parameters .

In many materials one observes a sharp upturn of the viscosity curves at temperatures well above $`T_\mathrm{g}`$. This change in the dynamics of the melt is taken in theories such as the mode coupling theory (MCT)  as the true transition which defines a temperature $`T_\mathrm{c}>T_\mathrm{g}`$.

At the lowest temperatures, below $`1`$ K, the dynamics in glasses is dominated by two-level systems  which can be described by the tunneling model which was formulated nearly thirty years ago . In addition to these tunneling states, one observes local relaxations in glasses and at frequencies near 1 THz an excess of vibrations compared to the Debye spectrum, given by the sound waves. This excess leads to the “boson peak” in the inelastic scattering intensity. To describe the excess low energy excitations the tunneling model was extended to the soft potential model . From this model “universal” temperature dependencies can be derived for temperatures of some 10 K. Comparing the model to experiment one finds that the excess low energy excitations are collective motions of 10 to 100 atoms . Similar values were found by computer simulations for the low frequency resonant modes .

The most popular model to describe the under-cooled liquid is the mode coupling theory . In this statistical model a nonlinear memory kernel leads to a blocking of modes at $`T_\mathrm{c}`$. It predicts scaling relations and dependencies of the form $`(TT_\mathrm{c})^\gamma `$ for quantities such as the diffusion constant. Many aspects of this theory have been at least semi quantitatively verified by computer simulations, see e.g. .

At present there is no common theory for both the glassy and the super-cooled state. The transition from one regime into the other is probed by experiment and increasingly by computer simulations. The accumulated data should help to probe the limits of the existing theories and guide towards a theory bridging the present gap between glass and liquid theories.

In this contribution we will review computer simulations both in the glass and in the liquid. The emphasis will be on collective effects observed in both.

## II Simulation models

Our molecular dynamics simulations are done for systems of 500 to 10000 atoms with periodic boundary conditions. The equations of motion are integrated by the velocity Verlet algorithm with a time-step of order fs. We use cooling rates of $`10^{11}`$ K/s and aging times of order ns. For the model systems of soft spheres and Lennard-Jones atoms these values correspond to a conversion to Ar. Zero external pressure was exerted on all but the soft sphere systems where the volume was kept constant.

To check the material dependence of the results we use model systems (soft spheres (SSG) and Lennard-Jones (LJ), both monatomic and binary) and models of the binary metallic glass CuZr and of Se. Details of the simulations can be found in the references given further down.

The soft spheres (SSG) are described by a purely repulsive potential

$$V(R)=ϵ\left(\sigma /R\right)^n+V_{\mathrm{cut}}$$
(1)
where $`n=6`$ or $`n=12`$ and $`V_{\mathrm{cut}}`$ is a small correction to give a smooth cutoff.

As a simple model potential which allows for zero external pressure we use a Lennard-Jones (LJ) potential

$$V(R)=4ϵ\left[\left(\sigma /R\right)^{12}\left(\sigma /R\right)^6\right]+V_{\mathrm{cut}}.$$
(2)
We study both monatomic and binary LJ-systems. In the latter case we use the parameters of Kob and Anderson  with a different cutoff.

As a typical example of a binary metallic glass we simulate Cu33Zr67, described by a modified embedded atom potential. For details see . The results do not strongly depend on the choice of interaction. As far as data are available there is good agreement with the similar NiZr system modeled with a totally different interaction

As an example of a good monatomic glass former we choose selenium. Se has a coordination number near 2. The amorphous structure consists of inter-netted rings and chains. We describe it by a potential of the Stillinger-Weber type. In this potential the covalent bonds are described by an additional three body term $`V_3(|𝐑^1𝐑^2|,|𝐑^1𝐑^3|,\mathrm{cos}\mathrm{\Theta }_{213})`$ where $`\mathrm{\Theta }_{213}`$ is the apex angle . The parameters were fitted to both molecular and crystalline data.

The examples presented in the following will be taken from simulations of these different materials. We will emphasize the qualitative aspects which are equal for all these systems.

## III Vibrations and atomic jumps in the glass

The vibrations in a glass at low temperatures can be most easily studied in the harmonic approximation. As example we quench samples of up to 5488 atoms of a SSG to $`T=0`$ K. The atomic configuration will then correspond to a minimum of the potential energy. We can expand the energy in terms of the displacements from this minimum energy. The quadratic terms define a dynamical matrix

$$D_{\alpha \beta }^{ij}=\frac{1}{\sqrt{m_im_j}}\frac{^2E_{pot}(\{𝐑\})}{R_{i,\alpha }R_{j,\beta }},$$
(3)
where $`i,j`$ denote the atoms and $`\alpha ,\beta `$ the Cartesian coordinates. Diagonalization gives, in harmonic approximation, the frequencies of the eigenmodes of vibration and their eigenvectors, i.e. their spatial structure. Fig. 1 shows the vibrational spectrum, $`Z(\nu )`$, together with the corresponding Debye spectrum calculated from the elastic constants. The area between the two curves is due to the excess low frequency vibrations, typical for glassy structures. In a plot of $`Z(\nu )/\nu ^2`$ one finds a maximum around $`\nu =0.1`$, the boson peak. The eigenmodes at the boson peak frequency have a complicated structure. At the lowest frequencies they can easily be identified as resonant (quasi-localized) vibrations. They can be decomposed into sound waves and soft local vibrations . The latter are in full accord with the predictions of the soft potential model . The interaction with the local vibrations causes an attenuation of the sound waves. With increasing frequency the Ioffe-Regel limit is reached, the phonon mean free path drops to the wavelength. The increasing interaction between the modes leads to a level repulsion and to $`Z(\nu )\nu `$. In the $`Z(\nu )/\nu ^2`$ representation, or in the inelastic scattering intensity, this gives a drop $`\nu `$ which causes the boson peak maximum.

It is important that the cores of the resonant vibrations are local but extend over many atoms. Any single atom is stable against isolated displacements. The atoms in the cores of resonant modes participate also in high frequency localized vibrations. This is typical for resonant modes caused by stresses due to configurational “defects”. They are not due to some atoms weakly coupled to the rest.

The soft modes in glasses originate from some atomic configurations where some direction in the $`3N`$-dimensional configuration space is locally soft. This softness should not be confused with the one of the sound-waves which are soft because all atoms move in phase. In the extreme case, the group of atoms forming the center of the soft quasi-local vibration is stabilized by the embedding matrix of the rest of the glass in a position lying between minima of the potential energy given by its near neighbors. To illustrate this, the dashed line in Fig. 2 shows the average potential energy of the 61 atoms which are most active in the given mode, $`U(x)_{\mathrm{core}}`$. Atoms are considered as active in a given mode if their amplitude, $`𝐞^n`$, is at least 30% of the maximal atomic amplitude in the mode. The partial potential energy of these active atoms is indeed double-well shaped with minima at $`x_\mathrm{m}\pm 1.3`$, which corresponds to maximal displacements of individual atoms by $`|𝐑^n𝐑_0^n|0.20.3\sigma `$ from the equilibrium configuration. This maximal atomic displacement is of the order of the one observed in local low temperature relaxations .

At finite temperatures one observes these as aperiodic transitions from one local configurational minimum into another. To visualize these we monitor the total displacement $`\mathrm{\Delta }R`$ from a starting configuration and define

$$\mathrm{\Delta }R(t)=\sqrt{\underset{n}{}\left(𝐑^n(t)𝐑^n(0)\right)^2}$$
(4)
where $`𝐑^n(t)`$ is the position vector of particle $`n`$ at time $`t`$ and $`𝐑^n(0)`$ is the one at the starting or reference configuration. $`\mathrm{\Delta }R(t)`$ oscillates due to the vibrations and changes due to relaxations, i.e. due to the transitions from one local energy minimum to another. An example is shown in Fig. 3 for the SSG at two temperatures. At $`T=0.02T_\mathrm{g}`$ the glass clearly jumps between three configurations. Let us denote the configurations $`A,B,C`$. The jump sequence is $`BCBCACA`$. By quenching to $`T=0`$ K we find the potential energy differences $`\mathrm{\Delta }E^B\mathrm{\Delta }E^A=1.74\times 10^3ϵ`$ and $`\mathrm{\Delta }E^C\mathrm{\Delta }E^A=1.81\times 10^3ϵ`$. These energy differences are of the order of the temperature. The corresponding spatial distances between the configurations, Eq. (4), are $`\mathrm{\Delta }R^{AB}=1.63\sigma `$, $`\mathrm{\Delta }R^{AC}=0.96\sigma `$, and $`\mathrm{\Delta }R^{BC}=1.0\sigma `$, i.e. they are of the order of the nearest neighbor distance $`R_{NN}=1.1\sigma `$. The maximal distance an individual atom travels in these jumps is only $`0.3\sigma `$, about a quarter of $`R_{NN}`$. Such relaxations can be observed experimentally e.g. as telegraph noise in the electric resistivity of point contacts . Increasing the temperature by a factor of four the average displacement in the initial configuration doubles as expected for a vibrational mean square displacement. The jumps seen at the lower temperature can no longer be resolved and new jumps over larger distances are observed.

All observed relaxations are collective jumps localized to 10 or more atoms forming twisted chain-like structures with some side branching . An example of such a structure is shown in Fig. 4 . The chain structure is a consequence of the dominance of the nearest neighbour bond in close packed structures. A low temperature relaxation is only possible if these bonds are not strongly compressed. Using the squared atomic displacement as “mass” we find a gyration radius of about 5 nearest neighbour distances for the chain of jumping atoms. The effective dimension is about 2 as one would expect for a twisted chain with side-branching. We observe similar structures in amorphous Se  and CuZr .

In materials with a different inherent structure these relaxations will be different. In SiO2 we would expect them to be collective twists of tetrahedra as has been postulated for the soft vibrations . The origin will be, however, the same, namely local stresses leading to a softness in one direction of the multidimensional configuration space.

Increasing the temperature we observe a marked increase of the number of atoms participating in a single jump .

The local relaxations show two important correlations. First, in accord with the soft potential model they are strongly correlated with the soft vibrations . Secondly, there is also a strong but not full correlation between subsequent jumps in the same part of the sample. This latter correlation indicates that one jump can trigger another one which leads to a correlation in time, i. e. bursts of jumps . It also leads to a slow increase in time of the number of atoms which have moved significantly, the dynamic heterogeneity. We illustrate it in Fig. 5 where we show the mobile atoms at $`T0.15T_g`$ after some ns (in Ar units). The effect is again independent of the specific material studied, whereas the size of the region at a given time and temperature will depend on the particulars of the inter-atomic interaction. The atoms which have moved in a given time interval form a complicated structure. From the time dependence of a suitably defined correlation function a fractal dimension has been derived for a binary soft sphere glass . The time dependence of the dynamic heterogeneity is reflected also in the time dependence of the non-Gaussianity discussed further down.

## IV Simulations in the liquid

Computer simulations in the liquid state, especially with respect to MCT, have been discussed in numerous papers and reviews, see e.g. . The predictions of MCT are at least semi-quantitatively reproduced in these calculations. We have not done extensive tests. However, quantities such as the intermediate self-scattering function and the self diffusion constant follow the trends of MCT for both our super-cooled CuZr  and Se . Tests of MCT are widely discussed elsewhere in this conference.

In the liquid state it is no longer straightforward to separate single jumps. To obtain information on the atomic structure of the motion one can study the difference between structures some ps apart. To remove the effects of vibrations these configurations have to be averaged over a typical vibrational period. Fig. 6 shows an example for under-cooled liquid Cu33Zr67. There are two striking effects. First, clearly the smaller Cu atoms are much more mobile. Secondly we observe string like structures similar to the ones shown for the amorphous materials, Figs. 4 and 5. These structures indicate a high degree of collectivity in the motion also in the under-cooled liquid. They have been studied extensively for a binary Lennard-Jones system by Donati et al. . These authors report a marked increase of collectivity when the liquid is quenched to $`T_\mathrm{c}`$. These mobile strings again will lead to a dynamic heterogeneity. If one marks the atoms which have moved in a given time intervall by further than some cutoff distance, one observes structures similar to the one shown in Fig. 5 for the glassy state . Experimental evidence for collective particle motion was gained by neutron scattering  its conclusiveness was, however, disputed . Additional evidence is again the vanishing isotope effect in diffusion .

## V Isotope effect in diffusion

The isotope effect is the most direct experimental probe of collectivity. In a monatomic liquid the diffusion constant can be written

$$D=D_0f(T,\rho )=D_0^{}f(T,\rho )/\sqrt{m}$$
(5)
where $`T`$ is the temperature, $`\rho `$ the atomic density and $`m`$ is the mass of the diffusing particle. In the case of different components and different isotopes, considered here, the situation is more complicated. At low densities and high temperatures when diffusion is dominated by binary collisions the kinetic approximation should hold and Eq. 5 should apply approximately for each constituent. Lowering the temperature or increasing the density effects of collective motion will gain importance.

A frequently used measure of this effect is the isotope effect parameter $`E`$

$$E_{\alpha \beta }^{\mathrm{}}=\frac{D_\alpha ^{\mathrm{}}/D_\beta ^{\mathrm{}}1}{\sqrt{m_\beta ^{\mathrm{}}/m_\alpha ^{\mathrm{}}}1}$$
(6)
where the index $`\mathrm{}`$ denotes the different chemical components and $`\alpha `$ and $`\beta `$ denote different isotopes. For a tracer atom with a mass of $`\overline{m}^{\mathrm{}}+\delta m^{\mathrm{}}`$ (average mass $`\overline{m}^{\mathrm{}}`$) the change of the diffusion constant is then in linear approximation

$$\frac{\mathrm{\Delta }D^{\mathrm{}}}{\overline{D^{\mathrm{}}}}=\frac{\delta m^{\mathrm{}}}{2\overline{m}^{\mathrm{}}}E.$$
(7)
An isotope effect parameter of $`E_{\alpha \beta }^{\mathrm{}}1`$ indicates uncorrelated single particle motion whereas collectivity results in $`E_{\alpha \beta }^{\mathrm{}}0`$.

Formally one can describe the isotope effect by an effective mass

$$(m_\alpha ^{\mathrm{}})_{\mathrm{eff}}=m_\alpha ^{\mathrm{}}+(N_D^{\mathrm{}}1)\overline{m}$$
(8)
where $`N_D`$ stands for the effective number of particles moving cooperatively. Such a definition can be justified well in the solid state. There, one has well defined diffusional jumps and $`N_D`$ is defined by the multidimensional jump vector. Here we introduce $`N_D`$ only formally. The mass dependence of the diffusion constant is then given by

$$D_\alpha ^{\mathrm{}}=f^{\mathrm{}}(T,\rho )/\sqrt{(m_\alpha ^{\mathrm{}})_{\mathrm{eff}}}.$$
(9)
From Eq. 6 one gets then $`E_{\alpha \beta }^{\mathrm{}}1/N_D^{\mathrm{}}`$.

Evidence from earlier measurements of the isotope effect  is conflicting. Progress was made by simultaneously measuring the diffusion of the tracer atoms 57Co and 60Co . Using this technique for diffusion of Co in amorphous Co76.7Fe2Nb14.3B7 a value $`E=0.1`$ was found indicating a high degree of collectivity. In contrast for self diffusion in crystalline Co one finds $`E=0.7`$ . There, diffusion is by a vacancy mechanism which involves essentially single particle jumps with not too large displacements of the neighbors. The technique was also applied to a super-cooled melt of Zr46.7Ti8.3Cu7.5Ni10Be27.5, and again a very low isotope effect was observed .

We have calculated the isotope effect for a monatomic  and binary  Lennard-Jones liquids. Fig. 7 shows the isotope effect parameters for both components of a binary LJ-liquid, consisting of 80% large and 20% small atoms as used in many other simulations, see e.g. . We find that the values are relatively low in the whole temperature range investigated, except for the high temperature ones of the smaller component. The behaviour for the larger atoms closely resembles the one observed in the mono-atomic LJ-system. These atoms form the backbone of the structure. The values for the smaller atoms show the same decrease with temperature but are always clearly higher than those of the larger atoms. This reflects their smaller size. At the highest temperatures the small atoms seem to move through the matrix of larger atoms by binary collisions only. The observed high collectivity near $`T_c`$ is in agreement with the experimental findings of Ehmler et al.  who found $`E0.09`$ for Co diffusion in super-cooled liquid Zr46.7Ti8.3Cu7.5Ni10Be27.5. It is similar to the one found in the monatomic soft sphere glass at low temperatures . The Decrease of the isotope effect with lower temperatures is proportional to the increase in density. The proportionality factors are, however, different for the two components. The effect of the density on the diffusion constant and on $`E`$ are different, the dynamics clearly depends on density and temperature.

The high collectivity both above and below the glass transition is related to the dynamic heterogeneity which we expect, therefore, to behave similarly. An experimentally accessible quantity which probes heterogeneity is the non-Gaussianity which we will discuss in the last section.

## VI Dynamic Heterogeneity

The change of dynamics upon cooling the melt towards the glass transition can clearly be seen in the self part of the van Hove function $`G^s(r,t)`$ which is related to the probability that an atom has moved by a distance $`r`$ during a time $`t`$:

$$P(r,t)=4\pi r^2G^s(r,t)=\delta \left(r\left|𝐑^n(t)𝐑^n(0)\right|\right).$$
(10)
At high temperatures $`P(r,t)`$ is, apart from the geometrical factor $`4\pi r^2`$ nearly perfectly Gaussian and broadens $`\sqrt{t}`$. Upon cooling towards $`T_c`$, and beyond, a tail to larger $`r`$-values grows with time. The self correlation function becomes markedly non-Gaussian and a tail to larger distances grows with time. Finally approaching $`T_c`$ additional structure evolves, particularly for the more mobile components, . As example Fig. 8 shows the distribution of the atomic displacements of Zr67Cu33 at $`T=1000`$ K after a time $`t=210`$ ps, i.e. during the early time of the so called $`\alpha `$-relaxation. The second peak grows at a fixed, time independent, position roughly equal to the mean nearest neighbor distance. From this structure of $`P(r,t)`$ one can conclude that there are preferred positions on the relevant time scales. This does, however, not necessarily mean that these positions are reached in a single jump, as frequently assumed. From an analysis of the evolution with time it has been concluded that the evolution of this structure in $`P(r,t)`$ is accompanied with a strong increase of back correlation .

This strong deviation of $`P(r,t)`$ indicates that some atoms have been much more mobile than the average. This effect is called dynamic heterogeneity. To quantify it the non-Gaussianity parameter  is often used

$$\alpha _2(t)=\frac{3<\mathrm{\Delta }r^4(t)>}{5<\mathrm{\Delta }r^2(t)>^2}1,$$
(11)
where $`<\mathrm{}>`$ denotes time averaging, $`\mathrm{\Delta }r^2(t)`$ is the mean square displacement and $`\mathrm{\Delta }r^4(t)`$ is the mean quartic displacement. This parameter is defined so that it is equal to zero when the atomic motion is homogeneous. Experimentally it can be obtained from the $`q`$-dependence of the Debye-Waller factor . It has also been calculated in numerous molecular dynamics simulations of liquids, e.g. by Kob et al. for the binary Lennard-Jones system . The limiting values for both times $`t=0`$ and $`t=\mathrm{}`$ is $`\alpha _2=0`$. The latter limit reflects the ergodicity of the system for long times. Starting from $`t=0`$, $`\alpha _2(t)`$ rises in general monotonically to a maximum from where it drops again monotonically. The maximum value is around 0.2 in the hot liquid and rises strongly in the under-cooled liquid, where a maximum value of 3 has been reported . The position of the maximum in time is at high temperatures in the ps range and correlates in the super-cooled liquid with the onset of the $`\alpha `$-relaxation which is attributed to long range motion. This general behavior is observed in all systems we have studied.

In the previous sections we have seen that on an atomic level the dynamics in the glass and the under-cooled liquids are very similar. To see this quantitatively for the heterogeneity we have calculated $`\alpha _2(t)`$ for different temperatures above and below the glass transition. In Fig. 8 we show this for both components of the binary LJ-system in a log-log representation of $`t\alpha _2(t)`$ versus time. First we see the general trends discussed above. These hold not only in the liquid but also in the glass. Secondly we observe an asymptotic linear increase of $`\alpha _2(t)\sqrt{t}`$. For the lower temperatures this behaviour stretches over several ns (when one converts the LJ-units to ones appropriate for Ar). This dependence can be explained by the above mentioned strong correlation between successive collective jumps . One can envisage a chain of atoms jumping. This jump can either be reversed in a successive jump or might trigger a jump of another chain which will involve many but not all atoms which have jumped previously.

## VII Conclusion

We have shown by computer simulations of different materials that motion both in the glass and in the under-cooled liquid is highly collective. The dynamics in the glass at low temperatures can be described by the soft potential model which postulates similar structures for tunneling centers, quasi localized vibrations and local relaxations. These local motions involve groups of ten and more atoms forming in dense packed systems predominantly chain structures. These structures are closely related to resonant vibrations which cause the boson peak in the inelastic scattering intensity. Successive jumps in the same part of the sample are correlated. With increasing temperature the number of atoms jumping collectively increases in the amorphous state. Similar collectivity is also observed in the undercooled liquid where it increases upon quenching. The decrease of the isotope effect of the diffusion upon quenching to the glass transition indicates again an increase in collectivity, in agreement with experiment and other simulations. The collectivity of motion is related to the dynamic heterogeneity. The non-Gaussianity parameter, a measure of the dynamic heterogeneity, increases rapidly in the undercooled liquid and varies smoothly through the glass transition.

## VIII Acknowledgment

The author acknowledges the essential contributions by his coworkers B. B. Laird, C. Oligschleger, C. Gaukel, M. Kluge, D. Caprion and V. L. Luchnikov. This work was partially supported by the Deutsche Forschungsgemeinschaft in the Schwerpunkt “Unterkühlte Metallschmelzen: Phasenselektion und Glasbildung”. We also acknowledge the financial support by the A. von Humboldt foundation.


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# 1 Introduction

## 1 Introduction

It has been suggested recently  that parametric resonance in the gauge sector of electroweak theory can substantially amplify baryoproduction due to CP-asymmetry present in the effective action and/or initial conditions. For many electroweak baryogenesis models, the baryoproduction is typically the product of CP-asymmetry times the mean shift of Chern-Simons number $`N_{_{\mathrm{CS}}}`$ during out of equilibrium stage. In our scenario, $`N_{_{\mathrm{CS}}}`$ becomes extremely high due to the resonance , getting parametrically close to unit charge per one sphaleron volume.

To get more specific estimate of baryoproduction , one needs to understand the dynamics of topology-changing processes in detail. In this talk we concentrate on the behaviour of topological indices during the parametric resonance in the gauge sector. We show that in our case the mechanism of topological transitions is considerably more complicated than in other scenarios of electroweak baryogenesis. Namely, while topological transitions changing both the Chern-Simons number of the gauge field and winding number of the Higgs field take place, during the resonance they never***To be precise, normal sphaleron transitions can occur, but they give zero contribution to the net baryoproduction. follow standard sphaleron path found in .

This point is illustrated at Fig. 1. The system states with minimal energies are located along the vacuum line $`N_{_{\mathrm{CS}}}=N_{\mathrm{wind}}`$; in most existing electroweak baryogenesis scenarios CP-violating effects are driving both $`N_{_{\mathrm{CS}}}`$ and $`N_{\mathrm{wind}}`$ along this line, with transitions between neighbouring topological vacua going along normal sphaleron path.

Unlike this common situation, the resonant amplification is a two-step process. Only the gauge field is directly involved into the resonance, so at first the system gets through the resonance into highly excited state with large topological index of gauge field (Chern-Simons number $`N_{_{\mathrm{CS}}}`$) and small topological index of the Higgs field (winding number $`N_{\mathrm{wind}}`$, which is exactly 0 for ansatz used in numerical simulations of Ref. ). On $`(N_{_{\mathrm{CS}}},N_{\mathrm{wind}})`$ plane, Fig. 1, this state is quite a distance away from the line of vacuum states $`N_{_{\mathrm{CS}}}=N_{\mathrm{wind}}`$. Of course, a lot of fermions is already created at this moment via the triangle anomaly due to large shift in $`N_{_{\mathrm{CS}}}`$; however, none of them would survive the end of the resonance without topological transitions in Higgs sector which take place at the second stage of the process.

The second stage corresponds to the decay of the topological state created through the resonance. The most favourable path from the point with large $`N_{_{\mathrm{CS}}}`$ and zero $`N_{\mathrm{wind}}`$ is obviously back along $`N_{\mathrm{wind}}=0`$ line, but the gauge field dynamics in this direction is controlled by the resonance itself, and no transition at constant $`N_{\mathrm{wind}}`$ would create final state fermions anyway. However, any movement towards the vacuum line $`N_{_{\mathrm{CS}}}=N_{\mathrm{wind}}`$ is energetically favourable; for relatively small $`N_{_{\mathrm{CS}}}N_{\mathrm{wind}}`$, winding number-changing transitions must go over energy barrier (e.g. through thermal or non-thermal activation), while at very large $`N_{_{\mathrm{CS}}}`$ densities typical for gauge-sector resonance such transitions may become unsuppressed.

## 2 Stage I: the resonance in gauge sector

Homogeneous field ansatz used in  makes things very simple here: gauge field $`A_j=M_\mathrm{W}\varphi \tau _j/2i`$ is parametrised by single variable $`\varphi (t)`$ with parabolic-like potential

$$E(\varphi )=\frac{M_\mathrm{W}}{2g^2}\left(\varphi ^4+\varphi ^2\right)$$
(1)
Anharmonic term in (1) limits the saturation amplitude of the resonance to be $`\varphi _{\mathrm{max}}1`$, which corresponds to very high Chern-Simons number density of order of $`0.1`$ per one sphaleron volume (provided the inflaton field has sufficient energy reserve). However, this density will turn into 0 and then change sign for every period of $`\varphi `$ oscillations during the resonance. The end of the resonance would result in $`\varphi `$ finally coming back to its zero vacuum value with zero Chern-Simons density, what makes all fermionic states created during the resonance to disappear.

Therefore, creation of permanent fermionic states is equivalent to shifting the minimum point of potential $`E(N_{_{\mathrm{CS}}})`$ from 0, see Fig. 2. To do that, we need to change winding number of the Higgs field, once $`N_{_{\mathrm{CS}}}=N_{\mathrm{wind}}`$ at the minimum. As we’ll show below, topological transitions naturally occur in the Higgs sector at non-zero Chern-Simons number, although their dynamics is hard to investigate in detail.

## 3 Stage II: topological transitions changing the Higgs winding number

A general understanding of the dynamics of Higgs winding number-changing topological transitions can be obtained through the use of gauge invariance. Key argument here is that the total energy of the bosonic (gauge and Higgs) fields is invariant under large gauge transformations, which simultaneously change $`N_{_{\mathrm{CS}}}`$ and $`N_{\mathrm{wind}}`$ by integer number $`N`$:

$$E(N_{_{\mathrm{CS}}},N_{\mathrm{wind}})=E(N_{_{\mathrm{CS}}}+N,N_{\mathrm{wind}}+N)$$

and, therefore,

$$E(N_{_{\mathrm{CS}}},N_{\mathrm{wind}})=E(N_{_{\mathrm{CS}}}N_{\mathrm{wind}},0)$$
(2)
Note that the function $`E(N_{_{\mathrm{CS}}},0)`$ is known through Eq. (1) only for homogeneous gauge field, while the large gauge transformations generally break the homogeneous ansatz. This isn’t an obstacle in (1+1) dimensions, where any field configuration can be transformed into gauge-equivalent one with homogeneous gauge field; however, one could expect that the subsequent analysis is also qualitatively applicable to (3+1) case at non-zero density of topological numbers, i.e. when the effects due to spatial localization of field configuration with unit topological charge are negligible.

Cross-section of $`E(N_{_{\mathrm{CS}}},N_{\mathrm{wind}})`$ in the direction orthogonal to Fig. 2 makes it obvious that non-zero Chern-Simons number indeed stimulates topological transitions in Higgs sector, once it is energetically favourable to reduce the difference between $`N_{_{\mathrm{CS}}}`$ and $`N_{\mathrm{wind}}`$ (see Fig. 3). Of course, $`N_{\mathrm{wind}}`$ can take only integer values, so the continuous lines on Fig. 3 just demonstrate the presence of energy barriers that separate the neighbouring values of $`N_{\mathrm{wind}}`$. At $`N_{_{\mathrm{CS}}}=N_{\mathrm{wind}}`$ the height of this barrier should be close to, but not identical to the sphaleron energy, once at Fig. 3 we are crossing the barrier at fixed integer $`N_{_{\mathrm{CS}}}`$, while the sphaleron has half-integer $`N_{_{\mathrm{CS}}}`$. Although the rigorous calculation of barrier heights and corresponding transition amplitudes at non-equal Chern-Simons and winding numbers is yet to be done even in (1+1) dimensions, it is natural to expect that the barrier in $`N_{\mathrm{wind}}`$ direction should vanish when the energy gain due to transition equals the sphaleron energy.

This means that topological transitions in Higgs sector should become very intensive at sufficiently large $`N_{_{\mathrm{CS}}}`$; one can show  that it happens at $`\varphi \stackrel{>}{}1`$, i.e. at saturation amplitude of parametric resonance.

## 4 Conclusions

The main outcome of semiqualitative arguments presented above is that the parametric resonance in gauge sector moves us away from well-known paths in topological space. At both stages of the process the system never moves along the normal sphaleron path. At the first stage, the resonance drives the Chern-Simons number along the path with fixed winding number. Then the increase in $`N_{_{\mathrm{CS}}}`$ makes the transitions with $`\mathrm{\Delta }N_{\mathrm{wind}}`$ of the same sign more and more favourable until the transition towards the vacuum line finally takes place. The same two-stage process will happen at the next half-period of $`N_{_{\mathrm{CS}}}`$ oscillations, when both $`N_{_{\mathrm{CS}}}`$ and $`\mathrm{\Delta }N_{\mathrm{wind}}`$ will have negative values. Even for one half-period, the actual trajectory of the system in topological space cannot be determined from static energy profiles. Improving estimates given in  for baryoproduction at parametric resonance in gauge sector will thus inevitably require better understanding of topological transitions at non-equal Chern-Simons and winding numbers, and more detailed numerical studies of their kinetics as well. Work in this direction is now in progress.

ACKNOWLEDGEMENTS

This work has been done in collaboration with J. M. Cornwall and A. Kusenko. The author is also grateful to J. García-Bellido, S. Habib, K. Heitmann, A. Rajantie, M. Shaposhnikov and J. Smit for stimulating discussions during COSMO-01, and Organizing Committee of the conference for support.


text:
# Deuterium Toward WD 1634-573: Results from the Far Ultraviolet Spectroscopic Explorer (FUSE) MissionBased on observations made with the NASA-CNES-CSA Far Ultraviolet Spectroscopic Explorer. FUSE is operated for NASA by the Johns Hopkins University under NASA contract NAS5-32985.

## 1 INTRODUCTION

The deuterium-to-hydrogen (D/H) ratio is of central importance to many areas of astrophysics. In the standard Big Bang cosmology, the primordial D/H value places strong constraints on the total baryon content in the universe. Since the deuterium abundance is believed to decrease with time due to the destruction of deuterium in stellar interiors, measurements of the local D/H value in our galaxy provide a lower limit for the primordial D/H value, while measurements of D/H in the Lyman-$`\alpha `$ forest provide an estimate that may be closer to the true primordial D/H ratio. Comparing the local and Lyman-$`\alpha `$ forest values provides a measure of how much stellar processing of material has occurred during the lifetime of the Milky Way Galaxy. Measurements of D/H in different locations in the Galaxy can provide critical tests of Galactic chemical evolution models.

The Copernicus satellite provided the first accurate D/H measurements within the Galactic ISM. Rogerson & York (1973) measured $`\mathrm{D}/\mathrm{H}=(1.4\pm 0.2)\times 10^5`$ toward $`\beta `$ Cen, and York & Rogerson (1976) quoted an average value of $`\mathrm{D}/\mathrm{H}=(1.8\pm 0.4)\times 10^5`$ for several lines of sight observed by Copernicus. The Local Interstellar Cloud (LIC) within which the Sun resides appears to have $`\mathrm{D}/\mathrm{H}=(1.5\pm 0.1)\times 10^5`$ based on Hubble Space Telescope (HST) measurements along many lines of sight through the LIC (Linsky, 1998), with no evidence for any significant variation within this small cloud ($`7`$ pc across based on a compilation of LIC measurements; Redfield & Linsky, 2000). Estimating the primordial value from the Lyman-$`\alpha `$ forest has proved to be more difficult, although these measurements do suggest a higher D/H in the Lyman-$`\alpha `$ forest compared with the LIC, as one would expect (e.g., Webb et al., 1997; Burles & Tytler, 1998; Tytler et al., 1999; Kirkman et al., 2000). For a more thorough review of these intergalactic D/H measurements and how they relate to Galactic D/H, see Moos et al. (2001).

However, the LIC D/H value quoted above is also problematic, as it measures only very local interstellar gas. Values of D/H elsewhere in the Galaxy could in principle be much different, since material in different parts of the Galaxy has undergone varying amounts of stellar processing. Evidence for variations of D/H within the LISM have in fact been found for longer lines of sight sampling many clouds, based on data from HST and the IMAPS instrument (Vidal-Madjar et al., 1998; Jenkins et al., 1999; Sonneborn et al., 2000; Lemoine et al., 2001). Measuring the variation of D/H within the Galaxy is important both for determining the degree of mixing of ISM material within the Milky Way, and for determining a better estimate for the mean present day Galactic D/H value. Unfortunately, HST is not able to obtain measurements of D/H for long lines of sight through the Galaxy, because for column densities greater than $`5\times 10^{18}`$ cm-2 the H I Ly$`\alpha `$ absorption becomes so broad that it completely obscures the D I absorption.

Measuring deuterium at different locations throughout our Galaxy is one of the primary missions of the Far Ultraviolet Spectroscopic Explorer (FUSE). Unlike HST, FUSE can observe the higher lines of the H I Lyman series, which allows deuterium to be observed for higher ISM column densities. This paper is one of a series reporting the first deuterium measurements made with FUSE (Friedman et al., 2001; Hébrard et al., 2001; Kruk et al., 2001; Lehner et al., 2001; Lemoine et al., 2001; Sonneborn et al., 2001), including a summary paper of these initial results (Moos et al., 2001). The line of sight analyzed here is that toward the white dwarf WD 1634-573 (=HD 149499B). Table 1 lists properties of our target star, which is a very metal poor DO white dwarf unlikely to have photospheric metal lines contaminating the ISM absorption lines in which we are interested (Dreizler, 1999). There is a K0 V companion star (HD 149499A) that will be in the FUSE aperture for our observations. However, even though this star is believed to be quite active (Jordan et al., 1997), emission from this star will not be detectable against the very bright continuum of the hot white dwarf, based on extrapolations of H I Lyman line fluxes observed for other active single K dwarfs.

With a path length of only $`37.1\pm 2.6`$ pc (Perryman et al., 1997), the WD 1634-573 line of sight does not exceed the distance scale of deuterium measurements accessible to HST. However, the H I column density estimated from Extreme Ultraviolet Explorer (EUVE) data is $`N_\mathrm{H}=(7\pm 2)\times 10^{18}`$ cm-2 (Napiwotzki et al., 1996), too high for deuterium to be detectable in Ly$`\alpha `$, so this line of sight does extend deuterium measurements to higher columns than are measurable with HST.

## 2 FUSE OBSERVATIONS

The DO white dwarf WD 1634-573 has been observed by FUSE three times through the low resolution (LWRS) aperture and twice through the medium resolution (MDRS) aperture. These observations are listed in Table 2. Collectively, the LWRS data set consists of 28 separate exposures with a total exposure time of 19,406 s, while the MDRS data set consists of 37 separate exposures totaling 18,225 s.

In order to fully cover its 905–1187 Å spectral range, FUSE has a multi-channel design — two channels (LiF1 and LiF2) use Al+LiF coatings, two channels (SiC1 and SiC2) use SiC coatings, and there are two different detectors (A and B). For a full description of the instrument, see Moos et al. (2000). With this design FUSE acquires spectra in eight segments covering different, overlapping wavelength ranges. For both of the LWRS and MDRS data sets, the individual exposures processed in the standard FUSE pipeline (version 1.6.9) are cross-correlated and coadded to create a single spectrum for each segment. We decided not to coadd the individual segments to ensure that such an operation would not degrade the spectral resolution. Instead, a spectrum covering the full FUSE spectral range is spliced together from several different segments. To be more precise, the spectrum combines the following segments: SiC1B (910–925 Å), SiC2A (925–995 Å), LiF1A (995–1075 Å), SiC2B (1075–1095 Å), and LiF2A (1095–1180 Å).

We keep the LWRS and MDRS spectra separate, since the spectral resolution of the two may be slightly different. This also gives us two separate spectra that we can analyze independently to see if we obtain the same answer from both data sets (see below). One exception is the H I Ly$`\beta `$ line at 1025 Å. For the LWRS spectrum, there is substantial contamination from airglow emission in this line, which is not the case in the MDRS data thanks to the narrower aperture. Thus, we import the MDRS Ly$`\beta `$ line into the LWRS spectrum to allow the analysis of the LWRS data to also consider this important line. Airglow is also a potential contaminant for many of the O I and N I lines (Feldman et al., 2001), but the continuum fluxes of WD 1634-573 are high enough to overwhelm the airglow and we see no difference in the LWRS and MDRS spectra that would suggest a problem.

Since there is no wavelength calibration lamp onboard FUSE, the wavelength scale produced by the FUSE data reduction pipeline is very uncertain. Thus, we identify many ISM absorption lines throughout the LWRS and MDRS spectra and measure their centroids. For each segment, the average shift between the centroids and rest wavelengths of lines within that segment is used to correct the wavelength scale and place it in the rest frame of the interstellar absorption.

Figure 1 shows the resulting reduced spectrum for the LWRS data. Coadding the separate exposures of these segments helps to suppress fixed pattern noise somewhat. However, the spectrum in Figure 1 shows that significant periodic fixed pattern noise remains in many locations, in particular the moiré pattern mentioned by Sahnow et al. (2000) that produces noise with a period of about nine pixels. The effective signal-to-noise of our spectrum is in many locations limited by the moiré ripples rather than actual photon noise.

## 3 ANALYSIS

### 3.1 GHRS Data

Obtaining the most accurate measurements for column densities requires that the number of ISM absorption components along the line of sight be known with some precision. Unfortunately, FUSE does not have sufficient spectral resolution to resolve the ISM velocity structure unless the components are very widely separated, and there are also no high resolution HST or ground based data to provide this information. There are, however, a few moderate resolution HST spectra of WD 1634-573 taken on 1996 September 3 with the G160M grating of the Goddard High Resolution Spectrograph (GHRS) instrument formerly on board HST, and these spectra contain a few ISM lines (Dreizler, 1999). In Figure 2, we plot the ISM absorption lines of S II $`\lambda `$1259.519 and Si II $`\lambda `$1260.422 on a heliocentric velocity scale. We have fitted the S II line with a single absorption component, with a correction for instrumental broadening assuming a Gaussian instrumental profile with a width of 4.4 pixels (Gilliland, 1994).

The S II line is centered at $`19.6`$ km s-1, which is very close to the velocity predicted by the LIC vector (Lallement et al., 1995), $`18.9`$ km s-1. Actually, with Galactic coordinates of $`l=329.9^{}`$ and $`b=7.0^{}`$, the WD 1634-573 line of sight is more likely to sample the so-called “G cloud,” a proposed very nearby cloud in the Galactic Center direction very similar to the LIC in most respects, but which has a slightly different flow vector (Lallement & Bertin, 1992; Wood, Linsky, & Zank, 2000). The G cloud vector predicts a velocity of $`21.2`$ km s-1, a bit farther from the measured value of $`19.6`$ km s-1 than the LIC value, but still close enough to be consistent considering this is moderate rather than high resolution data.

However, when the stronger, opaque Si II $`\lambda `$1259.519 line is fitted with a single absorption component, the measured absorption centroid is $`15.2`$ km s-1, a 4.4 km s-1 discrepancy with S II. An analogous effect is detectable in the FUSE data, where optically thick lines also appear to be redshifted relative to optically thin lines nearby in the spectrum. This fact strongly suggests the presence of at least one extra velocity component along the line of sight, which is redshifted relative to the primary absorption component. Thus, in Figure 2 the Si II line is fitted with two components, one with a velocity fixed at the velocity suggested by the S II line, and the other located redward of the main component by 17 km s-1 to account for the extra absorption on that side of the line. The Doppler broadening parameters are forced to be the same for both components to reduce the number of free parameters.

Unfortunately, at the resolution of the GHRS G160M grating ($`R20,000`$) the ISM lines are not resolved any more than they are for FUSE, so the true velocity structure of the WD 1634-573 line of sight is still unknown. The fit to the Si II line in Figure 2 suggests at least one additional component redward of the primary component, but the fit is not quantitatively useful for accurately estimating component velocity separations or column density ratios.

### 3.2 Fitting the FUSE Data

Figure 1 provides a broad overview of the WD 1634-573 spectrum using the LWRS data. Figure 3 shows closeups of many of the ISM absorption lines using MDRS data. The WD 1634-573 spectral regions shown in Figure 1 contain all of the absorption lines that we use to derive interstellar column densities for this line of sight for various elements. At least 21 H I Lyman lines are observable, from Ly$`\beta `$ at 1025 Å down to the numerous H I lines clustered near the Lyman limit at 912 Å. The six strongest Lyman lines are plotted in Figure 4 on a velocity scale centered on the H I absorption, showing that deuterium (D I) absorption is detectable at about $`82`$ km s-1 in at least the strongest four lines (Ly$`\beta `$ through Ly$`ϵ`$).

Many O I and N I lines of varying strengths are also apparent in the FUSE spectrum (see Fig. 1), meaning FUSE data should provide accurate measurements of O I and N I column densities. Other atomic species with at least one detectable ISM line are N II, P II, C II, C III, Ar I, Fe II, and perhaps Si II. The Si II $`\lambda `$989 line may be blended with a N III line at that location (Jenkins et al., 2000) and its strength seems to be inconsistent with the nondetection of Si II $`\lambda `$1020, so that identification is listed with a question mark in Figure 1.

As described by Moos et al. (2001), the first FUSE D/H analyses published in this series of articles are all the result of at least two independent analyses, and the study of WD 1634-573 presented here is no exception. This approach of using independent analyses with significantly different methods is the best way to estimate the magnitude of systematic errors, which are very difficult to quantify otherwise. The final column densities that we derive are compromise values consistent with the results of both of these independent analyses. Several of us (G. H., M. L., and A. V.-M.) analyzed the WD 1634-573 data in a manner very similar to the analysis of the WD 2211-495 line of sight described by Hébrard et al. (2001), and we refer the reader to that paper for a thorough description. We now describe the other independent analysis in far more detail.

In order to analyze the absorption lines, we first estimate the stellar continuum overlying the absorption. This is done with a series of polynomial fits covering the entire FUSE spectrum. The result is shown in Figure 1. Estimating the continuum above the Ly$`\beta `$ $`\lambda `$1025 absorption requires a little more work because of the significant amount of absorption in the line wings. This wing absorption indicates that the Lorentzian wings of the opacity profile are starting to become important, which in turn signifies that the line is no longer completely in the flat part of the curve of growth. Our initial guess for the background continuum assumed no wing absorption. After the initial fit was performed (as described below), the fit to the Ly$`\beta `$ spectral region was poor because of the presence of wing absorption, so the residuals of that fit were used to derive a higher continuum that would improve the quality of the fit. Another iteration leads to the Ly$`\beta `$ continuum shown in Figures 1 and 4.

Our fits to the absorption lines are global fits, where all the lines are fitted simultaneously. We use Morton (1991) as our primary source for the necessary atomic data and Verner, Barthel, & Tytler (1994) for some of the higher H I Lyman lines. Note that we use the Morton (1991) line list available on the WWW (`http://www.hia.nrc.ca/staff/dcm/atomic_data.html`), for which many of the N I oscillator strengths have been updated from their original published values. All clearly detected lines are identified in Figure 1 and also listed in Table 3 along with rest wavelengths and oscillator strengths. Table 3 lists equivalent widths for the lines, except for cases where blending is too severe for an accurate measurement. The equivalent widths and quoted 2$`\sigma `$ uncertainties are based on measurements of both the LWRS and MDRS spectra, assuming several different background continua estimations.

However, in our fits not only are the detected lines included, but we also consider many undetected lines of atomic species with at least one detected line. These nondetections can provide useful upper limit constraints for our fitting routine. There are two O I lines listed by Morton (1991) that we do not include in our fits because their listed f values suggest line strengths that are clearly inconsistent with the observations, based on comparison with the other O I lines seen in the spectrum. These are the O I $`\lambda `$972.1 and $`\lambda `$1026.5 lines. The oscillator strengths listed for these two lines must be incorrect.

The primary free parameters of the global fit are the column densities of the various atomic species (H I, D I, O I, N I, etc.). For all detected and unblended lines, we allow the centroid of the line to vary as a free parameter of the fit to account for inaccuracies in the wavelength calibration. The temperature ($`T`$) and nonthermal velocity ($`\xi `$) of the interstellar gas are also free parameters. The Doppler broadening parameters ($`b`$) of the various ISM lines are computed from $`T`$ and $`\xi `$ using the equation $`b^2=0.0165T/A+\xi ^2`$, where $`A`$ is the atomic weight of the atomic species associated with each line. Note, however, that because the lines are not resolved and because we cannot accurately account for the multiple velocity components present in the lines (see §3a), the validity of the $`T`$ and $`\xi `$ values derived in our fits is questionable.

In Figures 1 and 3, a single-component global fit to the absorption lines is shown both before (dotted line) and after (thick solid line) convolution with the instrumental profile. Figure 1 shows a fit to the LWRS data and Figure 3 shows a fit to the MDRS data. Unfortunately, the instrumental profile, or line spread function (LSF), is not currently well known for FUSE, and may in any case conceivably vary from one observation to the next depending on the accuracy of the pointing for that particular observation and on how accurately the individual exposures are cross-correlated and coadded (Kruk et al., 2001). Thus, the LSF is a free parameter of our fit. We assume a two-Gaussian representation for the LSF, which we assume to be applicable over the entire FUSE spectral region. This is just an approximation, however, as the LSF undoubtedly varies with wavelength.

The fits in Figures 1 and 3 are single-component fits performed as described above. In order to decide on the final column density values and their uncertainties, however, we experiment with many other fits. Analyzing the LWRS and MDRS spectra independently provides some sense of the systematic uncertainties involved in the fitting process. We also experiment with different estimates for the continuum placement. Particularly for the D I lines, we also try fits without considering the H I lines at all. This allows us to more simply extrapolate a continuum just over the D I lines themselves rather than making the more uncertain extrapolation over both the D I and H I lines, which are partially blended for Ly$`\beta `$ and Ly$`\gamma `$ (see Fig. 4). There is significant potential for systematic error with regards to D I since all the D I lines are just blueward of H I lines, which makes continuum placement tricky. The fact that photospheric He II and H I absorption are centered at these locations also complicates matters (Napiwotzki et al., 1995).

Finally, we also experiment with various two-component fits. These fits all assume a weaker second component redward of the primary component, as suggested by the Si II fit in Figure 2, but we experiment with different velocity separations and column density ratios for the two components. The column density ratio is typically assumed to be the same for all lines of all atomic species in order to limit the number of free parameters. We also typically assume that the $`T`$ and $`\xi `$ values are identical for both components. We do not think that the FUSE or GHRS data have sufficient resolution to accurately derive T and $`\xi `$ at all, let alone for both components separately. Nevertheless, we experimented with fits allowing T and $`\xi `$ to be different for the two components and our total column density measurements do not change significantly. The fit to the data shown in Figure 4 is an example of one of the global two-component fits, although only the six strongest Lyman lines are shown in the figure. This particular fit assumes a velocity separation of 17 km s-1 and a very large column density ratio of 250:1 for the two components, explaining why the second component (dashed lines) is only seen for the H I lines and not the optically thin D I lines.

As described above, a two-Gaussian LSF is a free parameter of our fits. In Figure 5, we show examples of LSFs that were derived for various fits, not only to the WD 1634-573 data but also to FUSE observations of another white dwarf, WD 2211-495, which are analyzed in detail by Hébrard et al. (2001). The solid lines are LSFs derived from fits to the LWRS data, and the dotted lines are LSFs from the MDRS data. There is significant scatter in the estimated LSF shape, which indicates the level of uncertainty in this average FUSE LSF, and it should also be pointed out once again that the real FUSE LSF will be wavelength dependent. There is no obvious systematic difference between the LWRS and MDRS profiles, and there are not any obvious systematic differences between the LSFs derived from the WD 1634-573 and WD 2211-495 data sets. The dashed line in Figure 5 is the average of all these LSFs, which can be approximated by the sum of two Gaussians with the following parameters: $`\lambda _1=0.01`$ pix, $`FWHM_1=10.40`$ pix, and $`A_1=0.879`$ for the first Gaussian, and $`\lambda _2=0.82`$ pix, $`FWHM_2=25.26`$ pix, and $`A_2=0.117`$ for the second ($`\lambda `$=centroid position, $`FWHM`$=full width at half-maximum, and $`A`$=amplitude). The width of this average LSF suggests a spectral resolution of $`R\lambda /\mathrm{\Delta }\lambda 15,000`$.

The FUSE LSF has broad wings, which is the reason the flux in the saturated core of the broad H I Lyman absorption lines does not fall to zero (see Figs. 1, 3, and 4). The prominence of the line wings of our derived LSFs is determined almost entirely from the Lyman lines. When we fit the data without the H I lines (see above), the broad wings disappear since the remaining lower opacity line profiles are not nearly as sensitive to the far wings of the LSF.

In reality, the FUSE LSF will vary with wavelength, so we tried fits with the LSF allowed to vary within the spectrum. These trials did not yield fit parameters statistically different from those obtained assuming an invariable LSF. However, it should be pointed out that there is not enough information within the data to accurately determine a wavelength dependent LSF, so our attempt to do so may not have fully accounted for systematic errors associated with the wavelength dependence of the true LSF. Variability in the LSF could be at least partially responsible for the discrepancies in the fits to the H I lines in Figure 4. Kruk et al. (2001) present further, detailed discussion about the difficulties in estimating the LSF for FUSE data.

All of the various fits that we try using different continua, different data sets (i.e., LWRS or MDRS), and different types of multi-component fits are visually inspected to make sure the spectra are fitted reasonably well. After visibly poor quality fits are thrown out, we are left with a collection of fits that we can use to determine the column densities and their uncertainties. For each column density, we have from these fits a set of measured columns that lead to acceptable fits to the data. This set defines a range of acceptable values for that column density. We choose the center of that range as our best estimate for the column density and the half-width of the range as the estimated uncertainty.

For example, our set of $`\mathrm{log}\mathrm{N}(\mathrm{N}\mathrm{I})`$ values from various acceptable fits is \[14.51, 14.52, 14.59, 14.60, 14.61, 14.64, 14.66, 14.67, 14.71\], where for the sake of brevity we have omitted repetition of identical $`\mathrm{log}\mathrm{N}(\mathrm{N}\mathrm{I})`$ measurements. From this set of numbers, we estimate $`\mathrm{log}\mathrm{N}(\mathrm{N}\mathrm{I})=14.61\pm 0.10`$ since 14.61 is at the center of the range of values and 0.10 is the half-width of the range. Uncertainties estimated in this manner are not statistical errors, but we consider them to be something like 2$`\sigma `$ uncertainties in the sense of being roughly 95% confidence intervals. They certainly are more conservative than “1$`\sigma `$ uncertainties” since we do not throw out 32% of our acceptable fits before estimating the errors. The temperatures we find with our fits are in the $`T=48007500`$ K range and the nonthermal velocities are in the range $`\xi =05`$ km s-1. However, as noted above the presence of multiple components complicates the interpretation of these quantities.

As mentioned near the beginning of this section, we performed a second independent analysis of the data using a different technique. This technique uses a spectral fitting code called Owens.f, developed by one of us (M. L.) and the FUSE French team. A thorough description of the use of this code can be found in Hébrard et al. (2001), another of this series of papers on the first deuterium measurements with FUSE, which describes the measurement of deuterium toward WD 2211-495. The Owens code performs global fits to many absorption lines simultaneously by $`\chi ^2`$ minimization. All the data from different FUSE channels and different observations are fitted simultaneously, allowing for redundant coverage of a given spectral line. The background continuum for each line, represented as a polynomial, is left as a free parameter of the fit. The width of the LSF is allowed to vary independently for each line to try to account for expected LSF variations with wavelength in the FUSE spectra. Only the optically thin lines are included in the fit in order to avoid systematic errors associated with the structure of the line of sight and incorrect knowledge of the LSF. Uncertainties (2$`\sigma `$) are estimated from an analysis of $`\mathrm{\Delta }\chi ^2`$ contours (see Hébrard et al., 2001). The best fit yielded a $`\chi ^2=3629.1`$ with 3076 degrees of freedom.

Despite the differences between the two fitting procedures, the results are consistent, with overlapping error bars. The final column density measurements and 2$`\sigma `$ uncertainties listed in Table 4 represent a synthesis of these two independent analyses, and are consistent with the results of both. We do not list a Si II column density because of the possible blend with N III (see above). The Si II $`\lambda `$1260 line observed by HST/GHRS (see Fig. 2) is saturated and therefore does not provide a precise column density, but the S II $`\lambda `$1259 line (see Fig. 2) and a weaker S II $`\lambda `$1253 line do provide a useful S II column density that we list in Table 4 for completeness.

## 4 DISCUSSION

Because there are many D I, N I, and O I lines of varying strengths, we believe our column density measurements for these species are quite accurate, with 2$`\sigma `$ uncertainties of only 0.05–0.07 dex (see Table 4). The uncertainty roughly doubles when we have only one or two unsaturated lines to work with, as is the case for P II, S II, Ar I, and Fe II. When we have only saturated lines to work with, the uncertainties are much higher. Thus, the H I, C II, C III, and N II column densities have uncertainties in the 0.3–0.7 dex range.

This problem with saturated lines exists for H I despite there being many lines to work with, at least one of which (H I Ly$`\beta `$) is at least partly out of the flat part of the curve of growth (see above). Nevertheless, our analysis suggests that FUSE data cannot be used to derive a precise H I column density toward WD 1634-573. The situation will likely be better for higher column density lines of sight with at least Ly$`\beta `$ and Ly$`\gamma `$ completely out of the flat part of the curve of growth. However, Lemoine et al. (2001) express concern that undetected hot H I components, such as the heliospheric and astrospheric absorption previously observed toward nearby cool stars (Wood et al., 2000), could potentially affect any measurement of H I column densities from the Lyman absorption lines, making it even harder to assess systematic errors for these analyses.

Because our H I measurement ($`\mathrm{log}\mathrm{N}(\mathrm{H}\mathrm{I})=18.6\pm 0.4`$) is not very precise, we must look elsewhere for an H I measurement that we can use to compute an accurate D/H value for this line of sight. Holberg, Barstow, & Sion (1998) estimated $`\mathrm{log}\mathrm{N}(\mathrm{H}\mathrm{I})18.8`$ from their analysis of IUE observations of the Ly$`\alpha `$ line. Napiwotzki et al. (1995) found $`\mathrm{log}\mathrm{N}(\mathrm{H}\mathrm{I})=19.0\pm 0.4`$ from ORFEUS observations of the same H I Lyman lines that we have analyzed using FUSE. Our results are consistent with ORFEUS, but the error bars are large for both measurements. The most accurate measurement appears to be from EUVE observations of H I Lyman continuum absorption shortward of 912 Å. In a simultaneous analysis of both ORFEUS and EUVE data, which allowed both photospheric parameters (e.g., $`T_{eff}`$ and $`\mathrm{log}g`$) and the interstellar H I column density to vary, Napiwotzki et al. (1996) finds $`\mathrm{N}(\mathrm{H}\mathrm{I})=(7\pm 2)\times 10^{18}`$ cm-2 (i.e., $`\mathrm{log}\mathrm{N}(\mathrm{H}\mathrm{I})=18.85\pm 0.12`$). See also Jordan et al. (1997) for more details on the photospheric analysis. Based on this H I value and our D I measurement ($`\mathrm{log}\mathrm{N}(\mathrm{D}\mathrm{I})=14.05\pm 0.05`$), which are both quoted with 2$`\sigma `$ uncertainties, we find that $`\mathrm{D}/\mathrm{H}=(1.6\pm 0.5)\times 10^5`$ toward WD 1634-573. This value is consistent with the LIC value of $`\mathrm{D}/\mathrm{H}=(1.5\pm 0.1)\times 10^5`$ (Linsky, 1998).

The Ar I/H I abundance ratio, $`\mathrm{log}\mathrm{Ar}\mathrm{I}/\mathrm{H}\mathrm{I}=5.59\pm 0.17`$, is close to the B star Ar abundance of $`\mathrm{log}\mathrm{Ar}/\mathrm{H}=5.50`$ (Holmgren et al., 1990). This is in contrast to the results of Jenkins et al. (2000), who found significantly lower Ar I/H I ratios toward 3 stars ($`\mathrm{log}\mathrm{Ar}\mathrm{I}/\mathrm{H}\mathrm{I}5.9`$), which they attributed to a higher ionization state of Ar compared with H due to the high photoionization cross section of Ar. This provides important evidence that the LISM is in fact in photoionization equilibrium. Perhaps the WD 1634-573 line of sight is more shielded from photoionization, allowing the ionization state of Ar to be closer to that of H. The apparently high N II/N I ratio (see Table 4) might suggest otherwise, although uncertainty in the N II column is large.

Due to charge exchange interactions, the ionization states of D, H, and O are closely coupled. This means that the total D/O gas phase abundance ratio is well approximated by the D I/O I ratio. Charge exchange is also important between D, H, and N, although to a lesser extent, so $`\mathrm{D}/\mathrm{N}\mathrm{D}\mathrm{I}/\mathrm{N}\mathrm{I}`$. Our measurements of D I, O I, and N I in Table 4 yield $`\mathrm{D}\mathrm{I}/\mathrm{O}\mathrm{I}=0.035\pm 0.006`$ and $`\mathrm{D}\mathrm{I}/\mathrm{N}\mathrm{I}=0.27\pm 0.05`$ (2$`\sigma `$ errors).

These ratios can be used to estimate D/H when we multiply them by previously measured values for the gas phase O/H and N/H ratios in the ISM. Meyer, Jura, & Cardelli (1998) used GHRS observations of the O I $`\lambda `$1356 lines of 13 OB stars that are more distant ($`d=1001000`$ pc) than WD 1634-573 to estimate $`\mathrm{O}/\mathrm{H}=(3.43\pm 0.15)\times 10^4`$, with no evidence for variation within the ISM. Note that we have increased the published O/H value by 7.5% to account for a revised f value for O I $`\lambda `$1356 suggested by Welty et al. (1999). Likewise, Meyer, Cardelli, & Sofia (1997) find $`\mathrm{N}/\mathrm{H}=(7.5\pm 0.4)\times 10^5`$ toward a similar sample of 7 OB stars, also with no evidence of variation. Note that these measurements of O/H and N/H only consider the column densities of O I, N I, H I, and H2, and do not take into account the column densities of the ionized species O II, N II, or H II. Since $`\mathrm{O}\mathrm{I}/\mathrm{O}\mathrm{II}=\mathrm{H}\mathrm{I}/\mathrm{H}\mathrm{II}`$ is a good approximation, the O/H value should be relatively free from inaccuracies induced by ionization state issues, but the N/H value is potentially susceptible to differences and variations in the relative ionization states of N and H (see above). Note also that the cited uncertainties in O/H and N/H are 1$`\sigma `$ standard deviations of the mean rather than simple standard deviations about the mean, meaning that the scatter of the individual O/H and N/H measurements is actually larger than suggested by the quoted uncertainties, potentially allowing for a larger variation of O/H and N/H within the ISM than is suggested by those uncertainties.

In any case, multiplying our D I/O I measurement with the Meyer et al. (1998) mean O/H value results in $`\mathrm{D}/\mathrm{H}_O=(1.2\pm 0.2)\times 10^5`$, while multiplying our D I/N I measurement with the Meyer et al. (1997) mean N/H value results in $`\mathrm{D}/\mathrm{H}_N=(2.0\pm 0.4)\times 10^5`$ (2$`\sigma `$ errors). These two D/H values do not overlap, suggesting that the either the O I/H I and/or N I/H I ratio toward WD 1634-573 is not consistent with the Meyer et al. (1997); Meyer et al. (1998) mean O/H and N/H values. As suggested above, the N I/H I ratio is more suspect due to the possibility of variations in the relative ionization states of N and H within the LISM. Furthermore, the N I/H I value measured toward G191-B2B is clearly lower than the Meyer et al. (1997) N/H value (Vidal-Madjar et al., 1998; Lemoine et al., 2001). A more extensive discussion of these issues is provided by Moos et al. (2001). Note that the $`\mathrm{D}/\mathrm{H}_O`$ measurement is a bit lower than the accepted LIC value of $`\mathrm{D}/\mathrm{H}=(1.5\pm 0.1)\times 10^5`$.

## 5 SUMMARY

We have used FUSE observations to measure column densities for many atomic species toward the white dwarf WD 1634-573, which are listed in Table 4. These measurements and uncertainties represent a synthesis between the results of two separate, independent analyses. We feel the use of independent analyses is the best possible method for assessing the magnitude of systematic errors in this type of study. Of particular significance is the measurement of D I, because of the importance of the deuterium-to-hydrogen (D/H) ratio for cosmology and studies of Galactic chemical evolution. We find that a previously published value for the H I column density from EUVE is more precise than what we can measure from FUSE, although our FUSE measurement is consistent with the EUVE result. Combining the FUSE D I column density with the EUVE H I column density yields $`\mathrm{D}/\mathrm{H}=(1.6\pm 0.5)\times 10^5`$ (2$`\sigma `$ uncertainty), consistent with the LIC value of $`\mathrm{D}/\mathrm{H}=(1.5\pm 0.1)\times 10^5`$ (Linsky, 1998). Combining our WD1634-573 measurement with others in this first series of FUSE D/H measurements in the LISM, Moos et al. (2001) find that $`\mathrm{D}/\mathrm{H}=(1.51\pm 0.07)\times 10^5`$ within the Local Bubble, which extends $`100`$ pc from the Sun in most directions. There is no evidence for variation within the Local Bubble, but the dispersion of Galactic D/H measurements increases significantly if IMAPS and Copernicus measurements of longer lines of sight are considered.

We can also estimate D/H for WD1634-573 by computing D I/O I and D I/N I ratios from our FUSE measurements, and multiplying them by mean gas phase O/H and N/H ratios derived for the ISM by Meyer et al. (1997); Meyer et al. (1998). However, these yield inconsistent D/H values, suggesting that either O I/H I and/or N I/H I toward WD 1634-573 is not consistent with the O/H and N/H ratios from Meyer et al. (1997); Meyer et al. (1998). The N I/H I value is the more likely culprit since the ionization state of N is more likely to vary relative to H than is the case for O, and the work of Vidal-Madjar et al. (1998) and Lemoine et al. (2001) shows that N I/H I toward G191-B2B is significantly lower than the Meyer et al. (1997) N/H value. The D/H value computed from D I/O I and O/H, $`\mathrm{D}/\mathrm{H}_O=(1.2\pm 0.2)\times 10^5`$, is slightly lower than the LIC value quoted above. We note that the published O/H and N/H values for the ISM are mean values derived from observations of stars located much farther away than WD 1634-573 ($`d=37.1\pm 2.6`$ pc) and thus may not be representative of gas in the nearby ISM. The importance of FUSE D I/O I and D I/N I measurements is discussed further by Moos et al. (2001).

We would like to thank R. Napiwotzki for information about his EUVE and ORFEUS studies of WD 1634-573, and we would like to thank J. C. Howk and D. York for useful comments on the manuscript. This work is based on data obtained for the Guaranteed Time Team by the NASA-CNES-CSA FUSE mission operated by the Johns Hopkins University. Financial support to U. S. participants has been provided by NASA contract NAS5-32985. French participants are supported by CNES. The first author is supported in part by NASA grant NAG5-9041 to the University of Colorado.


text:
# Magnetic coupling between mesoscopic superconducting rings

## I Introduction

Single mesoscopic superconducting samples have been studied extensively during the last years. The main part of the studies covered single superconducting disks (see for example Refs. \[1-3\]) and rings (see for example Refs. \[4-7\]). The properties of single mesoscopic rings of finite thickness are studied in detail in our previous papers . A single mesoscopic superconducting ring with a finite thickness tries to expell the applied magnetic field by inducing supercurrents which create a local magnetic field opposite to the external one. In some regions the field will be expelled to the outside, in other regions it will be compressed into the hole of the ring. As a consequence the total magnetic field is strongly nonuniform in the neighbourhood of a single superconductor.

What happens if another superconducting ring is placed in the center of such a ring? The inner ring will try to expell the total nonuniform field instead of the externally applied one. And this expulsion will influence the outer ring. In this way, both rings are coupled through the magnetic field. This coupling will influence the properties of both rings.

Recently, Morelle et al.  studied experimentally the interaction between two concentric superconducting aluminium rings, close to the superconducting/normal transition. Due to the coupling between the two rings, they found changes in the $`T_c(H)`$ oscillations of the outer ring.

In the present paper we will investigate theoretically the influence of the sample thickness on the coupling between two superconducting mesoscopic rings. With increasing sample thickness the expulsion of the magnetic field will be more complete, which means that the total field becomes more nonuniform and the coupling between both rings increases.

## II Theoretical formalism

We consider two concentric mesoscopic superconducting rings made of the same material and with the same thickness d, immersed in a insulating medium and placed in a perpendicular magnetic field $`H_0`$. The smaller ring has inner (outer) radius $`R_i^{}`$ ($`R_o^{}`$ ) and the larger ring inner (outer) radius $`R_i`$ ($`R_o`$). To solve this problem, we expand the approach for thin superconducting disks of Ref.  to a system of two axial symmetric superconductors. We solve the two coupled Ginzburg-Landau equations self-consistently

$$\left(i\stackrel{}{}\stackrel{}{A}\right)^2\mathrm{\Psi }=\mathrm{\Psi }\left(1\left|\mathrm{\Psi }\right|^2\right)\text{ ,}$$
(1)
$$\kappa ^2\mathrm{\Delta }\stackrel{}{A}=\frac{1}{2i}\left(\mathrm{\Psi }^{}\stackrel{}{}\mathrm{\Psi }\mathrm{\Psi }\stackrel{}{}\mathrm{\Psi }^{}\right)\left|\mathrm{\Psi }\right|^2\stackrel{}{A}\text{ ,}$$
(2)
where we express all distances in units of the coherence length $`\xi `$, the order parameter in $`\mathrm{\Psi }_0=\sqrt{\alpha /\beta }`$ and the vector potential in $`c\mathrm{}/2e\xi `$.

The boundary condition for the order parameter is

$$\stackrel{}{n}\left(i\stackrel{}{}\stackrel{}{A}\right)\mathrm{\Psi }|_{\rho =R_i^{},R_o^{},R_i,R_o}=0\text{ .}$$
(3)
The boundary condition for the vector potential has to be taken far away from the sample, where the field equals the applied magnetic field.

The difference between the Gibbs free energy of the superconducting state and the normal state is determined by the expression

$$F=\frac{1}{V}\left[2\left(\stackrel{}{A}\stackrel{}{A}_0\right)\stackrel{}{j}\left|\mathrm{\Psi }\right|^4\right]𝑑\stackrel{}{r}\text{ ,}$$
(4)
where the integration is over the total volume $`V`$ of the superconducting samples and $`\stackrel{}{A}_0`$ is the vector potential corresponding to the applied uniform field.

Since we consider sufficiently narrow rings only giant vortex states will nucleate, which can be characterized by their angular momentum or vorticity. Therefore, the superconducting states in a double ring system can be denoted as $`(L_{out},L_{in})`$, with $`L_{out}`$ ($`L_{in}`$) the vorticity of the outer (inner) ring.

## III Results

As an example, we consider a superconducting ring with radii $`R_o=2.0\xi `$ and $`R_i=1.5\xi `$ with a smaller ring in the center with radii $`R_o=2.0\xi `$ and $`R_i^{}=0.6\xi `$. Both rings have thus the same width and we assume that they have the same thickness d and are made of the same material with $`\kappa =0.28`$.

Fig. 1 shows the free energy (solid curves) as a function of the applied magnetic field $`H_0`$ for a double ring configuration with thickness $`d=0.5\xi `$. The free energies of the single rings with the same size as the inner and the outer ring are given by the thick dashed and the thick dotted curves, respectively. Notice that everywhere in this paper, the free energy is expressed in units of $`F_0=H_{c2}V/8\pi `$, where $`V`$ is the sum of the volumes of the two rings. This is the reason why the free energy of a single ring is not equal to $`F_0`$ at zero magnetic field as it was in, for example, Ref. . In the single inner ring, superconducting states can nucleate with vorticities $`L_{in}=0`$, $`1`$ and $`2`$, and in the single outer ring with $`L_{out}=0`$ up to $`L_{out}=10`$. The superconducting/normal transition fields are $`H_{c3}6.5H_{c2}`$ for the inner ring and $`H_{c3}6.75H_{c2}`$ for the outer ring. The indices $`(L_{out},L_{in})`$ in Fig. 1 indicate the ground states of the double ring configuration. Notice that, as compared to the single outer ring, an extra ground state transition occurs at $`H_0/H_{c2}1.5H_{c2}`$, where the vorticitity of the outer ring stays the same, $`L_{out}=2`$, and the vorticity of the inner ring changes with one unit, $`L_{in}=01`$. Hence, by putting an extra ring in the center of a larger ring, the ground state shows extra transitions. This result corresponds to the experimental result of Morelle et al. . Notice further that at $`H_0/H_{c2}4.3H_{c2}`$ both vorticities change with one unit. The ground state changes from the (6,1) state to the (7,2) state.

Next we investigate the strength of the interaction between the two rings. In Fig. 2 we plot the ground state free energy of the coupled rings (solid curves) and the sum of the ground state free energies of the two non-interacting single rings (dashed curves) as a function of the applied magnetic field for three values of the sample thickness: $`d/\xi =0.15`$, $`0.5`$, and $`1.0`$. The insets show some crossings in more detail. The difference between both curves is the interaction energy between the two rings. The middle curves correspond to the configuration of Fig. 1, i.e. $`d/\xi =0.5`$. The interaction is most pronounced for the (2,0), the (5,1) and the (6,1) state, i.e. at fields just below the transition fields of the inner ring. Due to this interaction, not only the value of the free energy differs, but also the transition fields change. For example, the $`(1,0)(2,0)`$ transition occurs at $`H_0/H_{c2}1.01H_{c2}`$ neglecting the coupling and at $`H_0/Hc21.07H_{c2}`$ including the coupling. Moreover, the right inset shows clearly that, neglecting the interaction, the ground state changes from the (6,1) state into the (6,2) state and then into the (7,1) state, while including the interaction it transits directly from the (6,1) state into the (7,2) state. Thus, the coupling between the two rings leads to the interesting result that the (6,2) state is no longer a ground state.

It is known that the expulsion of the field from the superconducting rings increases with increasing sample thickness. This is also shown in Fig. 3, where we plot the radial distribution of the magnetic field for the (5,1) state of the double ring configuration of Fig. 1 at $`H_0/H_{c2}=3.52`$ for three values of the thickness, i.e. $`d=0.15\xi `$, $`0.5\xi `$, and $`1.0\xi `$. Since the interaction energy is due to the magnetic coupling between both rings, its value depends strongly on the thickness of the system. This can be seen from Fig. 2. As compared to the above considered case $`(d/\xi =0.5)`$ the interaction between the two rings is much smaller for $`d/\xi =0.15`$, i.e. the ground state free energy including the coupling is much closer to the one neglecting the coupling. On the other hand, for $`d/\xi =1.0`$ the interaction energy is larger than for $`d/\xi =0.5`$. Also the number of ground state transitions of the coupled ring configuration depends on the sample thickness. For $`d/\xi =0.1`$5 the (6,2) state is a ground state in the region $`4.27H_0/H_{c2}4.28`$, while for $`d/\xi =0.5`$ and $`d/\xi =1.0`$ the ground state changes from the (6,1) state directly to the (7,2) state.

## IV Conclusions

We investigated the dependence of the magnetic coupling between two concentric mesoscopic superconducting rings on the sample thickness. This coupling results in: 1) the free energy of the double ring configuration is not exactly the same as the sum of the free energies of the two single rings. The difference between the two energies, the interaction energy, increases with increasing sample thickness. 2) For sufficiently thick samples, some superconducting states are no longer realized as ground states.

###### Acknowledgement 1

This work was supported by the Flemish Science Foundation (FWO-Vl), the ”Onderzoeksraad van de Universiteit Antwerpen”, the ”Interuniversity Poles of Attraction Program - Belgian State, Prime Minister’s Office - Federal Office for Scientific, Technical and Cultural Affairs”, and the European ESF-Vortex Matter. Discussions with V. V. Moshchalkov are gratefully acknowledged.


text:
# Superconducting transition temperatures and coherence length in non–𝑠-wave pairing materials correlated with spin-fluctuation mediated interaction

## I Introduction

In early work, Egorov and March Egorov and March (1994) discussed electron or hole liquids flowing through assemblies with antiferromagnetic spin fluctuations, and proposed a correlation between the in-plane electrical resistivity $`\rho _{ab}`$ and the nuclear-spin lattice relaxation time $`T_1`$ of the form

$$\rho _{ab}T_1T.$$
(1)
This relationship has been tested on the underdoped high-$`T_c`$ cuprate YBa2Cu4O8 with $`T_1`$ extracted from 63Cu NMR data, and is appropriate somewhat above the superconducting transition temperature (see Fig. A.7.5.1 on p. 355 of Ref. March, 1996, and Ref. Angilella et al., 2000a). The correlation written in Eq. (1) between the observables $`\rho _{ab}`$ and $`T_1`$ arose Egorov and March (1994) by eliminating the magnetic susceptibility $`\chi (𝐐)`$, at the antiferromagnetic wave vector $`𝐐`$ \[equal to $`(\pi /a,\pi /a)`$ in the treatment below, $`a`$ being the lattice spacing\], with $`\rho _{ab}`$ and $`(TT_1)^1`$ both proportional to $`\chi (𝐐)`$, as shown by Kohno and Yamada Kohno and Yamada (1991).

More recently, the present authors Angilella et al. (2000b) have demonstrated that $`T_c`$ for non–$`s`$-wave pairing superconductors, and in particular for heavy Fermion materials and high-$`T_c`$ cuprates, correlated with coherence length and effective mass. The very recent and apparently quite different studies of Abanov et al. Ar. Abanov et al. (2001), and prior to that, of Monthoux and Lonzarich Monthoux and Lonzarich (1999), are here brought into close contact with our earlier work Angilella et al. (2000b).

The outline of this Brief Report is then as follows. In Sec. II, we briefly summarize the essential input in the treatments of spin-fluctuation mediated pairing in Refs. Ar. Abanov et al., 2001 and Monthoux and Lonzarich, 1999. Anticipating that, we stress at the outset that the common feature in Refs. Ar. Abanov et al., 2001 and Monthoux and Lonzarich, 1999 is a characteristic thermal energy $`k_\mathrm{B}T_{\mathrm{sf}}`$ associated with a spin-fluctuation temperature $`T_{\mathrm{sf}}`$. Sec. III connects the work on $`T_{\mathrm{sf}}`$ in Refs. Ar. Abanov et al., 2001 and Monthoux and Lonzarich, 1999 with our own studies on coherence length. A summary is then given in Sec. IV, with some possible directions for future work.

## II Spin-fluctuation temperature related to $`T_c`$ in $`p`$\- and $`d`$-wave superconductivity in quasi-2D metals

Essential input into both Refs. Ar. Abanov et al., 2001 and Monthoux and Lonzarich, 1999 is a form of the retarded generalized magnetic susceptibility $`\chi (𝐪,\omega )`$. Quite specifically, in Ref. Monthoux and Lonzarich, 1999 the phenomenological form

$$\chi (𝐪,\omega )=\frac{\chi _0\kappa _0^2}{\kappa ^2+\widehat{q}^2i[\omega /\eta (\widehat{q})]}$$
(2)
is assumed. Here, $`\kappa ^1`$ and $`\kappa _0^1`$ are correlation lengths in units of the lattice constant $`a`$, with and without strong magnetic correlations, respectively.

Monthoux and Lonzarich Monthoux and Lonzarich (1999) then adopt a tight-binding form for the quasiparticle dispersion relation, and subsequently define the quantities $`\widehat{q}_\pm ^2`$ by

$$\widehat{q}_\pm ^2=4\pm 2[\mathrm{cos}(q_xa)+\mathrm{cos}(q_ya)].$$
(3)
In the case of ferromagnetic correlations, typified by the ruthenate Sr2RuO4 with a low $`T_c1.3`$ K Maeno et al. (1994), the parameters $`\widehat{q}^2`$ and $`\eta (\widehat{q})`$ entering $`\chi (𝐪,\omega )`$ in Eq. (2) are defined as

$$\widehat{q}^2=\widehat{q}_{}^2$$
(4)
and

$$\eta (\widehat{q})=T_{\mathrm{sf}}\widehat{q}_{},$$
(5)
where $`T_{\mathrm{sf}}`$ is the spin-fluctuation temperature already referred to in Sec. I.

Here, we should caution that the use of a single-band dispersion relation \[Eq. (3) in Ref. Monthoux and Lonzarich, 1999\], while appropriate for most high-$`T_c`$ cuprates, is clearly a rather crude approximation for Sr2RuO4. Indeed, this compound is known to be characterized by a three-fold band, arising from the hybridization of the ruthenium $`4d_{ij}`$ atomic orbitals ($`ij=xy`$, $`xz`$, $`yz`$) in the $`t_{2g}`$ subshell. As a consequence, the Fermi surface (FS) is composed of a set of three disconnected barrel-like sheets, almost dispersionless in the direction orthogonal to the SrO2 layers Mackenzie et al. (1996). This led to the proposal of an orbital-dependent form of superconductivity Agterberg et al. (1997), where the role of the multiband nature of Sr2RuO4 in stabilizing a $`p`$-wave triplet order parameter against a $`d`$-wave singlet alternative has been also emphasized Mazin and Singh (1999). However, we believe that the main conclusions of Monthoux and Lonzarich Monthoux and Lonzarich (1999) would be unaffected by multiband effects, at least qualitatively. Moreover, the restriction to the main band of Sr2RuO4 \[Eq. (3) in Ref. Monthoux and Lonzarich, 1999\] helps treating the quasi-2D character of the single-particle dispersion relation of this layered perovskite on the same footing as for the cuprates not .

Monthoux and Lonzarich Monthoux and Lonzarich (1999) also investigate antiferromagnetic correlations as in the $`d`$-wave paired cuprates, in which case the above parameters have the form

$$\widehat{q}^2=\widehat{q}_+^2$$
(6)
and

$$\eta (\widehat{q})=T_{\mathrm{sf}}\widehat{q}_{}.$$
(7)
The final input we need to refer to here is a coupling parameter $`g^2`$ in the quasiparticle self-energy $`\mathrm{\Sigma }(𝐪,\omega )`$, involving of course \[see Ref. Monthoux and Lonzarich, 1999, Eqs. (11)–(13)\] summations over wave vectors and Matsubara frequencies of $`\chi (𝐪,\omega )`$.

The mean-field Eliashberg equations for nearly ferromagnetic and nearly antiferromagnetic metals with a single 2D Fermi surface were then solved numerically in Ref. Monthoux and Lonzarich, 1999, to obtain the ratio of critical temperature $`T_c`$ to spin fluctuation temperature, $`T_{\mathrm{sf}}`$, essentially as a function of coupling strength $`g^2`$ for different values of the inverse correlation length $`\kappa `$. This was done both for $`p`$-wave triplet and $`d`$-wave singlet pairing.

The major predictions of Refs. Ar. Abanov et al., 2001 and Monthoux and Lonzarich, 1999 were in accord that at strong coupling, $`T_c/T_{\mathrm{sf}}`$ exhibits saturation. For a physically reasonable range of values of $`\kappa ^1`$, the quantitative results of Ref. Monthoux and Lonzarich, 1999 were: *(i)* For $`p`$-wave triplet pairing, $`T_c/T_{\mathrm{sf}}`$ saturates at a value of $`1/30`$, and *(ii)* For $`d`$-wave singlet pairing, $`T_c/T_{\mathrm{sf}}`$ has a saturation value of $`1/2`$. This then is the point at which to make contact between these findings of Refs. Ar. Abanov et al., 2001 and Monthoux and Lonzarich, 1999 and our own study Angilella et al. (2000b).

## III Spin-fluctuation temperature $`T_{\mathrm{sf}}`$ and correlation length $`\xi `$ in non–$`s`$-wave pairing superconductors: especially high-$`T_c`$ cuprates

In Ref. Angilella et al., 2000b, we exposed a relationship, for both heavy Fermion materials and for high-$`T_c`$ cuprates, between the thermal energy $`k_\mathrm{B}T_c`$ and another characteristic energy, $`ϵ_c`$ say, for such non–$`s`$-wave superconductors, where $`ϵ_c`$ was defined by

$$ϵ_c=\frac{\mathrm{}^2}{m^{}\xi ^2},$$
(8)
$`\xi `$ being the coherence length and $`m^{}`$ the effective mass. We noted Angilella et al. (2000b) that Uemura et al. Uemura et al. (1991) had already clearly recognized that $`m^{}`$ should enter inversely in determining the scale of $`k_\mathrm{B}T_c`$.

Since Monthoux and Lonzarich Monthoux and Lonzarich (1999) made their most extensive numerical investigations for the $`p`$-wave triplet pairing, let us take first the ruthenate Sr2RuO4, discussed at some length in Ref. Monthoux and Lonzarich, 1999. From Fig. 2a of Ref. Monthoux and Lonzarich, 1999, for example, provided $`\kappa ^2`$ is in the (physically reasonable) range from 0.25 to 1.0 and their quantity $`g^2\chi _0/t`$, with $`t`$ the hopping energy, is in the physical range 10–20, then $`T_c/T_{\mathrm{sf}}`$ is in the range 0.02–0.03, which yields $`T_{\mathrm{sf}}50`$ K for Sr2RuO4, compared with a ‘saturation’ value of 40 K for this material with $`T_c1.3`$ K. Abanov et al. Ar. Abanov et al. (2001) refer to values of $`T_{\mathrm{sf}}100`$ K, so there is semiquantitative accord.

Turning to the high-$`T_c`$ cuprates, the present authors Angilella et al. (2000b) have pointed out that in marked contrast to the heavy Fermion materials they also considered, $`k_\mathrm{B}T_c\mathrm{}^2/m^{}\xi ^2`$ and from the saturation limit *(ii)* in Sec. II, taken again from Ref. Monthoux and Lonzarich, 1999,

$$k_\mathrm{B}T_c\frac{1}{2}k_\mathrm{B}T_{\mathrm{sf}}$$
(9)
for the $`d`$-wave pairing high-$`T_c`$ cuprates. Thus, one has as a consequence the order of magnitude result

$$k_\mathrm{B}T_{\mathrm{sf}}\frac{2\mathrm{}^2}{m^{}\xi ^2},$$
(10)
and the coherence length $`\xi `$ of the high-$`T_c`$ cuprates is plainly determined by the antiferromagnetic spin-fluctuation mediated pairing, via a temperature $`T_{\mathrm{sf}}2T_c`$.

### III.1 Physical interpretation of the coherence length $`\xi `$ resulting from $`d`$-wave singlet pairing spin-fluctuation interaction in the high-$`T_c`$ cuprates

We return to our earlier result Angilella et al. (2000b) obtained from experimental data for the high-$`T_c`$ cuprates that $`k_\mathrm{B}T_cϵ_c`$, with $`ϵ_c`$ given by Eq. (8). We now add to this empirical correlation a further experimental consequence used by Monthoux and Lonzarich Monthoux and Lonzarich (1999), namely that the product of the thermal energy $`k_\mathrm{B}T_{\mathrm{sf}}`$ associated with the spin-fluctuation temperature Ar. Abanov et al. (2001); Monthoux and Lonzarich (1999) $`T_{\mathrm{sf}}`$ with $`\kappa _0^2`$, the inverse magnetic correlation length squared without strong magnetic correlations, is constant, i.e.

$$k_\mathrm{B}T_{\mathrm{sf}}\kappa _0^2=\mathrm{const}.$$
(11)
Adopting the value in their Table 5, the constant value turns out to be $`8t`$.

Returning to the strong coupling limit to gain further insight into the factors determining the coherence length $`\xi `$, we have

$$k_\mathrm{B}T_c\frac{1}{2}k_\mathrm{B}T_{\mathrm{sf}}\frac{4t}{\kappa _0^2}.$$
(12)
Putting $`\kappa _0^2=a^2/\mathrm{}_{m0}^2`$, where $`\mathrm{}_{m0}`$ is the (antiferro-) magnetic correlation length in the high-$`T_c`$ cuprates, we find almost immediately

$$\xi \frac{a}{2}\left(\frac{\mathrm{}^2}{m^{}\mathrm{}_{m0}^2}\right)^{1/2}\frac{1}{t^{1/2}}.$$
(13)
Physically, Eq. (13) shows that, in units of the lattice spacing $`a`$, the magnitude of the coherence length is determined by the square root of the ratio of two further characteristic energies. The first of these is the kinetic energy of localization of a carrier of mass $`m^{}`$ within the magnetic correlation length $`\mathrm{}_{m0}`$ determined however in the absence of strong magnetic correlations. The second energy is $`t`$, the magnitude of the hopping energy.

We can anticipate, using the additional (generally weaker!) variables $`g^2\chi _0/t`$ and $`\kappa ^2`$ that, provided the range of $`g^2\chi _0/t`$ is limited to the physical region 10 to 20 (see Ref. Monthoux and Lonzarich, 1999) and $`\kappa ^2`$ is likewise restricted to the range 0.5 to 1, then Eq. (13) will be replaced, away from the strong coupling limit, by

$$\xi \frac{a}{2}\left(\frac{\mathrm{}^2}{m^{}\mathrm{}_{m0}^2}\right)^{1/2}\frac{1}{t^{1/2}}F(g^2\chi _0/t;\kappa ^2),$$
(14)
where $`F`$ is a slowly varying function of its arguments, $`F`$ becoming unity for sufficiently large values of the ‘coupling strength’ $`g^2\chi _0/t`$, with $`\kappa ^2`$ restricted to the range quoted above.

## IV Summary and directions for future work

The achievement of the present Brief Report is to bring the studies of Refs. Ar. Abanov et al., 2001 and Monthoux and Lonzarich, 1999, in which the superconducting transition temperature $`T_c`$ is connected to the spin-fluctuation temperature $`T_{\mathrm{sf}}`$, into direct contact with our work relating $`k_\mathrm{B}T_c`$ to the characteristic energy $`\mathrm{}^2/m^{}\xi ^2`$ Angilella et al. (2000b). For a $`d`$-wave singlet pairing mediated by antiferromagnetic spin fluctuations in the cuprates, the simple, order of magnitude relation Eq. (10) follows, showing that the coherence length $`\xi `$ is determined by the interaction mediated by spin fluctuations. This is expressed, more specifically, in the language of Ref. Monthoux and Lonzarich, 1999, in Eqs. (13) and (14).

However, the situation regarding the relation of $`T_{\mathrm{sf}}`$ in the low-$`T_c`$ ruthenate Sr2RuO4 to the coherence length $`\xi `$ is much less clear presently than in the high-$`T_c`$ cuprates. This may be because of a competition between nearly ferromagnetic behavior and antiferromagnetic spin fluctuations Mazin and Singh (1999). Experiments on $`\chi (𝐪,\omega )`$ using both neutron scattering and NMR on this ruthenate would be valuable for furthering understanding of the origins of superconductivity, and especially the physics of the coherence length in this material. As for $`T_{\mathrm{sf}}`$ it seems to lie in the range 40–50 K. Having referred to heavy Fermion materials in connection with Ref. Angilella et al., 2000b, we thought it of interest to construct from the $`p`$-wave studies of Ref. Monthoux and Lonzarich, 1999 a plot of $`T_c/t`$ vs $`T_{\mathrm{sf}}/t`$ (see Fig. 1), by combining data from their Figs. 2–4. It is worth noting, though we expect the mechanisms generally to be different, that the shape of the present Fig. 1 parallels that of Fig. 1 of Ref. Angilella et al., 2000b. However, such a comparison should be carefully considered, since some of the heavy Fermion materials considered in Fig. 1 of Ref. Angilella et al., 2000b exhibit antiferromagnetic spin fluctuations, rather than ferromagnetic spin fluctuations, as studied by Monthoux and Lonzarich in connection with $`p`$-wave superconductors Monthoux and Lonzarich (1999). The major exception is UPd2Al3, which is known to be characterized by rather strong, static antiferromagnetic correlations in the normal state (with a significant Néel temperature of $`T_\mathrm{N}=14.3`$ K). Such antiferromagnetic correlations even coexist with superconductivity below $`T_c2`$ K, at variance with other uranium based heavy Fermion compounds Bernhoeft et al. (1999); Steglich et al. (2000); Yu. G. Naidyuk et al. (2001). We record, however, that this compound, with its relatively high $`T_c`$, helped Sato (Fig. 2 in Ref. Sato, 1999) to ‘bridge the gap’ between the low-$`T_c`$ heavy Fermion compounds and the high-$`T_c`$ cuprates in establishing a correlation between $`T_c`$ and some magnetic ordering temperature (though related to a different kind of magnetic order in different compounds), much in the same spirit as in the present work (compare also Fig. 2 of Ref. Angilella et al., 2000b).

###### Acknowledgements.

One of us (N.H.M.) made his contribution to the present Report during a visit to the Physics Department, University of Catania, in the year 2001. Thanks are due to the Department for the stimulating environment and for much hospitality. G.G.N.A. thanks Dr. G. Sparn for stimulating discussions and correspondence, and acknowledges partial support from the EU through the FSE program.