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# Model-independent dark energy test with 𝜎₈ using results from the Wilkinson Microwave Anisotropy Probe

## I Introduction

The WMAP satellite measurements of the Cosmic Microwave Background anisotropies BENNETT  have provided accurate determinations of many of the fundamental cosmological parameters. When combined with other data sets such as the luminosity distance to type-Ia supernovae or large scale structure (LSS) data PEL ; TONRY ; KNOP ; ef , they reinforce the need for an exotic form of dark energy, which is characterized by a negative pressure and is responsible for the observed accelerated expansion of the universe. There are two main scenarios used to explain the nature of the dark energy, a time independent cosmological constant $`\mathrm{\Lambda }`$ and quintessence, which involves an evolving scalar field Q WETTERICH ; ZATLEV ; AMS1 . Previous tests of quintessence with pre-WMAP CMB data CORAS1 ; MORT ; BRUCE , have led to constraints on the value of the dark energy equation of state parameter, $`w_Q0.7`$ with the cosmological constant value, $`w_\mathrm{\Lambda }=1`$ being the best fit. Nevertheless a dynamical form of dark energy is not excluded. Specifically the detection of a time variation in this parameter would be of immense importance as it would rule out a simple cosmological constant scenario. When parameterising quintessence models we do not want to assume simply a constant equation of state $`w_Q`$ since this introduces a systematic bias in the analysis of cosmological distance measurements MAOR , with the effect of favouring larger negative values of $`w_Q`$ if the dark energy is time dependent. For instance it is possible that claims for a ‘phantom’ component, where $`w_Q<1`$ MORT ; CALDWELL  are entirely caused by this effect. Moreover assuming $`w_Q`$ constant underestimates the contribution of the dark energy perturbations (which are a specific feature of scalar field models) on the evolution of the gravitational potentials and consequently the effect on the CMB power spectrum CORAS3 . In this paper we deliberately do not assume $`w_Q`$ to be constant, rather we focus on the relation between a dynamical dark energy component and the normalisation of the dark matter power spectrum on cluster scales, $`\sigma _8`$. We also discuss the age of the universe, $`t_0`$, and show how the new data sets undermine its use for distinguishing between different dark energy models.

## II Method and data

In this analysis, rather than considering a specific scalar field model, we allow for a time dependence of the equation of state parameter $`w_Q`$. Several formulae have been proposed in the literature GERKE ; LINDER  all with limited applicability. In CORAS2  a form for $`w_Q(z)`$ was suggested which is valid at all redshifts and parameterises the equation of state in terms of five parameters, which specify the value of the equation of state parameter today $`w_Q^0`$, and during the matter/radiation eras $`w_Q^m/w_Q^r`$; the scale factor $`a_c^m`$ where the equation of state changes from $`w_Q^m`$ to $`w_Q^0`$ and the width of the transition $`\mathrm{\Delta }`$. Since Big-Bang Nucleosynthesis bounds limit the amount of dark energy to be negligible during the radiation dominated era, without loss of generality we can further reduce our parameter space by setting $`w_Q^r=w_Q^m`$ in Eq. (4) of Ref. CORAS2 . The parameters given by the vector $`\overline{W}_Q=(w_Q^0,w_Q^m,a_c^m,\mathrm{\Delta })`$ can account for most of the dark energy models proposed in the literature. For instance quintessence models characterized by a slowly varying equation of state, such as supergravity inspired models BRAX , correspond to a region of our parameter space for which $`0<a_c^m/\mathrm{\Delta }<1`$, while rapidly varying models, such as the two exponential potential case NELSON , correspond to $`a_c^m/\mathrm{\Delta }>1`$. Models with a simple constant equation of state are given by $`w_Q^0=w_Q^m`$. The cosmological constant case is also included and corresponds to the following cases: $`w_Q^0=w_Q^m=1`$ or $`w_Q^0=1`$ and $`a_c^m0.1`$ with $`a_c^m/\mathrm{\Delta }>1`$. Assuming a flat geometry we perform a likelihood analysis of the WMAP data to constrain dark energy models specified by the vector $`\overline{W}_Q`$ and the cosmological parameters $`\overline{W}_C=(\mathrm{\Omega }_Q,\mathrm{\Omega }_bh^2,h,n_S,\tau ,A_s)`$ which are the dark energy density, the baryon density, the Hubble parameter, the scalar spectral index, the optical depth and the overall amplitude of the scalar fluctuations respectively. We have modified a version of the CMBFAST code ZALDA  to include the dark energy perturbation equations in terms of the time derivatives of the equation of state BOB . In order to break the geometric degeneracy between $`w_Q^0`$, $`\mathrm{\Omega }_Q`$ and $`h`$, we use the most recent compilation of supernova data of TONRY  in addition to the WMAP TT and TE power spectrum data. We evaluate the likelihood of CMB data with the help of the software provided by the WMAP team VERDE . The important point which we want to stress is that we are able to treat both data sets, (WMAP and SN-Ia) without making any prior assumptions concerning the underlying cosmological model, in order to be as conservative as possible and to evade potential problems with issues like relative normalisations and bias. We restrict our analysis to dark energy models that satisfy the null dominant energy condition and $`w_Q^0,w_Q^m1`$ and following the analysis by the WMAP team, we use the prior $`\tau 0.3`$ in order to prevent $`\mathrm{\Omega }_b`$ from taking unphysically high values.

## III Results

The WMAP CMB data constrains the cosmological parameters $`\overline{W}_C`$ in a range of values consistent with the results of previous analysis such as SPERGEL ; LUCA ; DORAN . In particular we find the scalar spectral index $`n_S=1.00\pm 0.04`$, the physical baryon density $`\mathrm{\Omega }_bh^2=0.0234\pm 0.0014`$ and the optical depth $`\tau =0.17\pm 0.06`$. As mentioned above, in order to break the degeneracy between $`w_Q^0`$, $`\mathrm{\Omega }_Q`$ and $`h`$, we combine the CMB data with the SN-Ia luminosity distance measurements. This allows us to constrain the Hubble constant to be $`h=0.68\pm 0.03`$, in agreement with the HST value FREEDMAN , the dark energy density $`\mathrm{\Omega }_Q=0.72\pm 0.04`$ (all limits so far at 1$`\sigma `$) and the present value of the equation of state $`w_Q^0<0.82`$ (at 95% CL). It is important to stress that the the addition of the dark energy parameters $`\overline{W}_Q`$ does not introduce any new degeneracies with the other parameters. This is clear from the fact that the constraints on $`\overline{W}_C`$ are in agreement with other previous data analyses. Figure 1 shows the marginalised one-dimensional likelihoods for $`\mathrm{\Lambda }`$CDM and the dynamic dark energy models. We will defer a detailed discussion of these results to a later paper, and in this paper concentrate on the use of dark matter clustering as a probe of quintessence models.

In general we expect dark energy to affect the value of $`\sigma _8`$ because it can lead to a different expansion history of the universe doransigma . However, in CORAS3  it was shown that different dark energy models leave particular imprints on the large angular scales of the CMB anisotropy power spectrum through the integrated Sachs-Wolfe (ISW) effect. The excess of power produced by the ISW at low multipoles affects the normalization of the matter power spectrum bartel . For instance models with a fast late time transition in the equation of state produce a larger ISW effect than a pure cosmological constant scenario. As a consequence they require a smaller amplitude of primordial fluctuations in order to match the observed CMB spectrum. In this case the predicted value of $`\sigma _8`$ will be smaller than in the $`\mathrm{\Lambda }`$CDM model. This specific class of models has already been investigated using pre-WMAP data BRUCE ; CONDENSATION , but the results underestimated the optical depth subsequently found by WMAP, leading to an over-estimation of the power on small angular scales. It is only with the release of the first year of WMAP data that through one CMB data set, we can link the anisotropies on large and small angular scales. This is an exciting feature of the data, as it allows us to properly assess the effects of ISW and the normalization of the matter power spectrum. In figure 2 we plot the two dimensional likelihood contours in the $`\mathrm{\Omega }_m\sigma _8`$ plane. The filled contours correspond to $`1`$ and $`2\sigma `$ values for the dark energy models spanned by $`\overline{W}_Q`$, while the solid curves correspond to the $`\mathrm{\Lambda }`$CDM case. As expected from the above discussion, we note that $`\mathrm{\Lambda }`$ models have systematically higher values of $`\sigma _8`$ than models with a time varying equation of state.

It seems clear that a CMB independent estimate of the value of $`\sigma _8`$ would be able to distinguish between a $`\mathrm{\Lambda }`$CDM and dynamical equation of state model. For instance values of $`\sigma _8<0.7`$ would be rejected at 2$`\sigma `$ in the $`\mathrm{\Lambda }`$CDM case. More specifically we find that the value of $`\sigma _8`$ can discriminate between different dark energy models. This can be seen in figures 3, 4 and 5 which are the main result of this paper. In Fig. 3 we plot the average value of $`\sigma _8`$ as a function of $`a_c^m`$ and $`w_Q^0`$, where the average is taken over all models in our chain which exhibit a rapid transition (defined here as $`w_Q^m>0.2`$ and $`\mathrm{\Delta }<0.1`$). A $`\mathrm{\Lambda }`$CDM model corresponds to $`a_c^m0`$ and $`w_Q^0=1`$. The average value of $`\sigma _8`$ in this point is $`0.9`$. As we move away from the $`\mathrm{\Lambda }`$CDM corner, the average $`\sigma _8`$ decreases monotonically, as seen by the contours. To assess the usefulness of $`\sigma _8`$ for distinguishing between models given todays data, we also plot two 68% confidence regions, one for models with $`\sigma _8>0.9`$ (lighter gray) and one with $`\sigma _8<0.6`$ (darker gray). Clearly, if we restrict ourselves to models with a high value of $`\sigma _8`$, we favour a $`\mathrm{\Lambda }`$CDM-like behaviour of the dark energy. In the opposite case, we find $`a_c^m\stackrel{>}{}0.3`$. Together with the fast-transition conditions given above, this means that these models have an equation of state $`w(z>2)1`$, and we would exclude the case $`p=\rho `$ at over 95% CL. As we marginalise over all other parameters, we see that no degeneracies spoil this result.

As a complementary view, we can plot $`a_c^m`$ and $`w_Q^m`$ for fast-transition models (without the condition on $`w_Q^m`$), see Fig. 4. The data requires that $`w_Q^0<0.8`$ and so $`\mathrm{\Lambda }`$CDM models occupy the region defined by either $`a_c^m0`$ (in which case the equation of state is independent of $`w_Q^m`$) or $`w_Q^m1`$ (and thus $`w(z)1`$ without transition), which again coincides with the high-$`\sigma _8`$ models. Models with $`\sigma _8<0.6`$ on the other hand require both $`a_c^m\stackrel{>}{}0.3`$ and $`w_Q^m\stackrel{>}{}0.7`$ at 68% CL.

Fig. 5 is the corresponding figure for dark energy models with a slowly varying equation of state ($`0<a_c^m/\mathrm{\Delta }<0.8`$). In this case the relevant parameters are $`w_Q^m`$ and $`w_Q^0`$, and the $`\mathrm{\Lambda }`$CDM models are now at $`w_Q^0=w_Q^m=1`$. Again, $`\sigma _8`$ decreases rapidly as we move away from that corner. We show once more the $`1\sigma `$ regions for models with $`\sigma _8>0.9`$ (lighter gray) and with $`\sigma _8<0.6`$ (darker gray). Models with a high value of $`\sigma _8`$ are again clustered around the $`\mathrm{\Lambda }`$CDM region, and those with a low clustering amplitude require $`w1`$ at high redshift.

We expect these regions to shrink as the cosmological parameters become more constrained by future data, which will improve the impact of clustering as a probe of the time dependence of the dark energy. This is our main result, and it means that, given a precise measurement of $`\sigma _8`$, we can impose strong limits not only on the value of $`w`$ today, but also at earlier times. Even if $`w_Q^01`$ today, we are able to probe its behaviour at higher redshift and to either exclude $`\mathrm{\Lambda }`$CDM or significantly constrain quintessence type models. Although especially slowly varying models cannot be ruled out as they can approximate the behaviour of a true cosmological constant arbitrarily closely, these models become less and less attractive as they start to require the same fine tuning as $`\mathrm{\Lambda }`$ itself.

Why are we using $`\sigma _8`$ as a variable as opposed to simply choosing one of the many published measured values of $`\sigma _8`$? First, the published data shows a large spread of values BRIDLE , so that our conclusions would strongly depend on the choice of data sets. Secondly, the measurements also depend in general on the dark energy parameters and the results quoted are only valid for $`\mathrm{\Lambda }`$CDM models. For example, this is the case for the large scale structure results, which implicitly assume a $`\mathrm{\Lambda }`$CDM model when passing from redshift space to real space, and for weak lensing measurements. In the second case, the dependence on the dark energy characteristics is strong enough that it can be used to constrain the evolution of the equation of state BENABED . As an illustration, we can assume that the clustering results deduced from velocity fields in Ref. FELDMAN  are unaffected by the details of the dark energy evolution. As a rough approximation to their PSCz results, we set $`\sigma _8(1.13\pm 0.05)(\mathrm{\Omega }_m/0.3)^{0.6}`$. In this case, the constraints on quintessence models become much stronger, e.g. $`w_Q^0<0.9`$ at 95% CL. On the other hand, if future precision measurements converge on $`\sigma _80.7`$ then $`\mathrm{\Lambda }`$CDM is ruled out at high significance.

Moreover, $`\sigma _8`$ is linked to the amplitude of the matter power spectrum $`P(k)`$ on small scales. To measure a possible running of the scalar spectral index, $`dn_S/d\mathrm{log}k`$, in inflationary models, it is necessary to combine CMB data on large scales with $`P(k)`$ on small scales. Since quintessence models can change the amount of clustering on small scales with respect to a $`\mathrm{\Lambda }`$CDM model, it is possible for them to mimic the effect of such a running. This possibility should be kept in mind when constraining models through the combination of different data sets doransigma .

Another observable which has been studied in this context is the age of the universe, $`t_0`$ KRAUSS ; JIMENEZ , which is in general also a function of the dark energy parameters $`\overline{W}_Q`$. An independent measurement of $`t_0`$ (for which the WMAP limit does not qualify, as it explicitly assumes $`\mathrm{\Lambda }`$CDM) can thus be used to set limits on the equation of state. Since the luminosity distance $`d_L`$ and $`t_0`$ possess a similar dependence on the Hubble rate, the SN-Ia data, which probe about two-thirds of the age of universe, can provide tight constraints on $`t_0`$ even for generic dark energy models. For example in TONRY  considering $`\mathrm{\Lambda }`$CDM cosmologies, the authors obtain $`H_0t_0=0.96\pm 0.04`$. The limit is also valid for quintessence, as we find $`H_0t_0=0.96\pm 0.03`$ for the combination of CMB and SN-Ia data. This constraint, together with the remaining slight degeneracy in $`H_0`$ which leads to lower values of the Hubble constant as we move away from the $`\mathrm{\Lambda }`$CDM models, means that the allowed quintessence models are older than the those with a cosmological constant, as we can see in Fig. 6. The marginalised age of quintessence universes is $`t_0=13.8\pm 0.3`$ Gyr, while in the $`\mathrm{\Lambda }`$CDM case $`t_0=13.55\pm 0.26`$. Clearly, it will be difficult to use $`t_0`$ to disentangle different models until the uncertainty in the cosmological parameters is further reduced. But if we were to find a lower limit on the age of the universe which is too high for $`\mathrm{\Lambda }`$CDM, we could potentially interpret it to be a sign of quintessence.

## IV Conclusions

In this paper we have demonstrated how, by combining WMAP and SN-Ia data, it is possible to use the normalisation of the dark energy power spectrum on cluster scales, $`\sigma _8`$, to discriminate between dynamical models of dark energy (quintessence models) and a conventional cosmological constant model ($`\mathrm{\Lambda }`$CDM). In particular we have shown for the first time that a CMB independent measurement of $`\sigma _8`$ allows us to constrain the parameters describing the evolution of the dark energy equation of state. For instance, we found that standard $`\mathrm{\Lambda }`$CDM is ruled out at over 95% CL (compared to a time dependent dark energy component) if $`\sigma _8<0.7`$. This constraint can be relaxed by going beyond the standard model, i.e. introducing very massive neutrinos or a running of the spectral index ALLEN . However, we expect improved data to lead to stronger limits in the near future. We have also briefly discussed the use of the age of the universe $`t_0`$ as a way of constraining dark energy models, and shown that by itself it does not discriminate between quintessence and $`\mathrm{\Lambda }`$CDM models, although coupled with $`\sigma _8`$, it may act as a useful cross check.

###### Acknowledgements.

We thank R.R. Caldwell, M. Doran and K. Moodley for useful discussions. MK and DP are supported by PPARC, PSC was partially supported by a Sussex University bursary. We acknowledge extensive use of the UK National Cosmology Supercomputer funded by PPARC, HEFCE and Silicon Graphics / Cray Research.


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# Coordination Dependence of Hyperfine Fields of 5𝑠𝑝 Impurities on Ni Surfaces

## Abstract

We present first-principles calculations of the magnetic hyperfine fields $`H_{\mathrm{hf}}`$ of $`5sp`$ impurities on the (001), (111), and (110) surfaces of Ni. We examine the dependence of $`H_{\mathrm{hf}}`$ on the coordination number by placing the impurity in the surfaces, on top of them at the adatom positions, and in the bulk. We find a strong coordination dependence of $`H_{\mathrm{hf}}`$, different and characteristic for each impurity. The behavior is explained in terms of the on-site $`s`$-$`p`$ hybridization as the symmetry is reduced at the surface. Our results are in agreement with recent experimental findings.

The understanding of the magnetic properties of solids on the atomic level is a challenge for experiment and theory. The magnetic hyperfine interaction of the electronic magnetization with the nuclear magnetic moment of an atom is such a property, and it is known to depend in turn on the properties of the atom as well as on the neighboring atomic environment. In particular, for impurities in the bulk of the ferromagnetic materials Fe, Co, Ni, the trends of magnetic hyperfine field $`H_{\mathrm{hf}}`$ have been well understood and the experimental and theoretical results extend practically over the whole periodic table Rao85 ; Akai90 . The relation of $`H_{\mathrm{hf}}`$ to the local magnetic moment and to the atomic environment is not trivial. Therefore, for the interpretation of the trends, first-principles, all-electron methods have been extremely useful Akai90 , since they can describe the charge density and magnetization near the atomic nucleus self-consistently. $`H_{\mathrm{hf}}`$ measurements for probe atoms at interfaces or surfaces can also provide unique information on the local structure Bertschat99 , especially in combination with relevant calculations Bellini01 ; Rodriguez01 ; Mavropoulos98a .

One of the modern powerful experimental techniques allowing the study of the hyperfine interaction of impurities at surfaces or interfaces is the perturbed angular correlation spectroscopy Pleiter82 . It has a high enough sensitivity that allows accurate measurements from highly diluted probe atoms ($`10^410^5`$ of a monolayer), so that these form practically isolated impurities. In a recent experimental publication Potzger02 , the coordination number dependence of $`H_{\mathrm{hf}}`$ of Cd impurities in Ni host was studied, by comparing data from Cd positioned on several Ni surfaces. The conclusion was that the $`H_{\mathrm{hf}}`$ of Cd strongly depends on the coordination number. Although this might be expected, since the magnetic moment of the Cd impurity is not intrinsic but rather induced by the environment, the data show neither a linear dependence nor an increase with the number $`N`$ of Ni neighbors. On the contrary, $`H_{\mathrm{hf}}`$ is measured to be strongest for $`N=3`$, while as $`N`$ is progressively increased $`H_{\mathrm{hf}}`$ seems to change sign and has a parabolic behavior.

In order to interpret this puzzling behavior, we have performed first-principles calculations for all $`5sp`$ and the early $`6s`$ impurities (Ag to Ba) on various Ni surfaces and in bulk Ni in a substitutional position. The impurity positions studied are given in Table 1 together with the coordination numbers. In this way we aim to understand the trends of $`H_{\mathrm{hf}}`$ not only on the coordination number, but also on the impurity atomic number as has been done in the past in the bulk and on (001) surfaces Akai90 ; Mavropoulos98a ; Mavropoulos98b . In all cases the impurities were assumed to be on the ideal lattice positions with the experimental fcc Ni lattice constant; relaxations were not accounted for.

The calculations are based on the local spin density approximation of density-functional theory. The full-potential Korringa-Kohn-Rostoker Green function method for defects in bulk or at surfaces is employed Papanikolaou02 , with an exact description of the atomic cells Stefanou90 . In short, after calculating the electronic structure of the host medium (bulk or surface) self-consistently, we use the Green function of this reference system to calculate the electronic structure of the distorted system containing the impurity via an algebraic Dyson equation. The power of the method lies in that it works in real space with the boundary condition of the infinite host included, rather than in $`k`$-space with a supercell construction. The Green function $`G_{lm;l^{}m^{}}^{nn^{}}(E)`$ is described in cell-centered coordinates around cells $`n`$ and $`n^{}`$ and expanded in cell-centered solutions of the Schrödinger equation with angular momenta $`(l,m)`$ and $`(l^{},m^{})`$. The impurity and a cluster containing the 12 first neighbors is perturbed in our calculations; this is enough because the fcc crystal structure is close packed. Increasing the cluster to contain the second neighbors in a test case brought insignificant changes to our results. A truncation of the angular momentum to $`l_{\mathrm{max}}=3`$ was taken. In a final step, the trace of the Green function is used to obtain the $`(l,m)`$ decomposed charge density and magnetic moment. We use the scalar relativistic approximation Koelling77 , which takes into account the relativistic effects other than the spin-orbit interaction and retains spin as a good quantum number.

In the case of spin magnetism, the dominant contribution to $`H_{\mathrm{hf}}`$ is the Fermi contact interaction relating it directly to the spin density at the nucleus, $`m(𝐫=0)`$. In a non-relativistic treatment this has the simple form

$$H_{\mathrm{hf}}=\frac{8\pi }{3}m(𝐫=0).$$
(1)
In a scalar relativistic treatment, as in the present paper, Breit’s formula has to be used instead to average $`m(𝐫)`$ over the Thomson radius of the nucleus Blugel87 ; Akai90 . In any case the magnetization at or near the nuclear position is important, and determined by the $`s`$ wavefunctions alone, since the states of higher $`l`$ vanish at $`𝐫=0`$.

In $`sp`$ impurities, which possess no intrinsic magnetic moment, the magnetization is transferred by the neighboring magnetic atoms. This has almost no effect on the contribution to $`H_{\mathrm{hf}}`$ from $`s`$ bound states of the ionic core, but affects the contribution from the valence states strongly. This is found in our calculations, in agreement to previous results Akai90 ; in fact, the valence contribution to $`H_{\mathrm{hf}}`$ is proportional to the local $`s`$ moment Akai90 ; Mavropoulos98b . Thus we focus on the behavior of the valence $`s`$ states.

Our starting point is the interpretation of the trends of $`H_{\mathrm{hf}}`$ as a function of the impurity atomic number $`Z`$, as it has been understood generally for defects in the bulk of ferromagnetic hosts in the past Kanamori81 ; Akai90 . Relevant results are shown in Fig. 1 (bottom-right) together with experimental data taken from Ref. Rao85 . The central issue is the so-called $`s`$-$`d`$ hybridization of the impurity $`s`$ orbitals with the $`d`$ states of the magnetic host, forming bonding (lower in energy) and antibonding (higher) hybrid states. In this way the $`s`$ local density of states (LDOS) of the impurity is affected, differently for every spin due to the exchange splitting of the host $`d`$ band. We denote the host majority spin as spin-up and the minority as spin-down. In the beginning of the series (Ag) the bonding hybrids for both spins are occupied while the antibonding ones unoccupied. Because the host spin-down $`d`$ band is higher in energy than the spin-up, the spin-down bonding hybrids are more $`s`$-like than the spin-up ones. Then the impurity $`s`$ moment is negative and so is $`H_{\mathrm{hf}}`$. As we change $`Z`$ to the next impurities, the antibonding hybrids come to lower energies and are progressively populated. First to cross the Fermi level $`E_F`$ is the spin-up antibonding hybrid, thus the $`s`$ moment and $`H_{\mathrm{hf}}`$ increases and changes sign, peaking at Iodine. Then the spin-down antibonding hybrid is gradually populated, the $`s`$ moment decreases again, and so does $`H_{\mathrm{hf}}`$.

Next we turn to cases of reduced coordination. Several coordinations can be realized with the impurity at (001), (111), and (110) surfaces as shown in Table 1. The results for $`H_{\mathrm{hf}}(Z)`$ for these coordination numbers $`N`$ are shown in Fig. 1. We see that, as the coordination is gradually reduced, the single-peaked structure of $`H_{\mathrm{hf}}(Z)`$ evolves to a double-peaked one. Already for $`N=8`$ a “shoulder” appears at Sb, and for $`N=5`$, 4 and 3 there are clearly two maxima of $`H_{\mathrm{hf}}`$ with a local minimum of almost vanishing $`H_{\mathrm{hf}}`$ in-between, at Te. A second observation is that, at the beginning of the series, $`H_{\mathrm{hf}}`$ changes sign to positive much earlier at the surface that in the bulk — for $`N=4`$ and 3 the change occurs already between Ag and Cd, while in the bulk it occurs at Sn.

To interpret the results we note that the reduced coordination has three effects. Firstly, the reduction in the transfered magnetic moment, secondly the reduction in the strength of the $`s`$-$`d`$ hybridization, and thirdly the reduction of symmetry. As for the first effect, a smaller impurity moment does not necessarily lead to a reduced $`s`$ moment and weaker $`H_{\mathrm{hf}}`$. Indeed, when the second effect is also considered, a weaker $`s`$-$`d`$ hybridization leads to a smaller bonding-antibonding splitting of the $`s`$-$`d`$ hybrids. The antibonding hybrids (in particular for spin-up) appear lower in energy for smaller $`N`$, and are populated earlier in the $`sp`$ series and also $`H_{\mathrm{hf}}`$ increases earlier. This is consistent with the rise of $`H_{\mathrm{hf}}`$ for Ag and Cd impurities with reducing the coordination.

But there is still the important third effect, i.e., the reduction of symmetry, which results in an interaction of the $`s`$ with the $`p`$ states that coexist around $`E_F`$ for $`sp`$ atoms. In the bulk the impurity has a cubic environment, and the $`s`$ and $`p`$ orbitals transform according to different irreducible representations, i.e., an eigenfunction cannot contain both kinds of orbitals simultaneously. As the coordination number is reduced at the surface, cubic symmetry no longer holds and the $`s`$ and $`p`$ orbitals are no more decoupled. In the cases studied here, if we choose the $`z`$ axis to be normal to the surface, it is actually the $`p_z`$ orbital that is coupled with the $`s`$ (but in a more asymmetric case as at a step all $`p`$ orbitals would couple). Then $`s`$-$`p`$ hybrids must exist, here in the form $`|s>\pm |p_z>`$. The $`s`$ LDOS becomes more complicated, and in particular each of the $`s`$-$`d`$ hybrids discussed above is expected to split in two (one for each $`s`$-$`p`$ hybrid). Although the $`s`$-$`p`$ hybridization should happen even for $`N=11`$, it is stronger for smaller coordination numbers when the environment becomes less bulklike.

The new picture is as follows. With reduced coordination, two antibonding $`s`$-$`d`$ hybrids exist per spin, one for each $`s`$-$`p`$ hybrid. In the beginning of the $`sp`$ series (Ag) only bonding hybrids are occupied and $`H_{\mathrm{hf}}`$ is negative, similar to the bulk case. In the next elements the first antibonding hybrid (which is more $`s`$-like since the $`p`$ states are still high) crosses $`E_F`$, first for spin up, leading to an increase of $`H_{\mathrm{hf}}`$, and then for spin down, leading to a decrease. Thus the first peak of $`H_{\mathrm{hf}}`$ is formed (for $`N=7`$, 5, 4, and 3, at Sb, Sn, In, and Cd, respectively). As $`N`$ is reduced the first peak moves toward the beginning of the series because the $`s`$-$`d`$ hybridization is weaker and the first $`s`$-$`d`$ antibonding states are lower in energy. Afterward the second antibonding hybrid (now more $`p`$-like, since the $`p`$ states are lower) crosses $`E_F`$ and becomes populated, again first for spin up (increasing $`H_{\mathrm{hf}}`$) and then for spin down (decreasing $`H_{\mathrm{hf}}`$); the second peak in $`H_{\mathrm{hf}}`$ is thus formed. In this way the reduction in symmetry for smaller coordination results in a double-peak structure in $`H_{\mathrm{hf}}`$. The cases for $`N=8`$ and 9 are intermediate, in which the $`s`$-$`p`$ hybridization is weak and the first peak merges with the second one creating the shoulder at Sb.

In Fig. 2 the $`s`$ LDOS is shown for Cd, Xe, and Te impurities in bulk Ni (N=12) and on top of the (001) Ni surface as adatoms (N=4). In the adatom case also the $`p_z`$ LDOS is presented in dotted lines. First we discuss the progressive filling of the states for impurities in bulk. For Cd, the bonding $`s`$-$`d`$ hybrids are occupied for both spins, and the spin-up antibonding hybrid is just starting to pass through $`E_F`$; $`H_{\mathrm{hf}}`$ starts to increase. For Te, the antibonding hybrids are more occupied, and for Xe the spin-down antibonding peak becomes occupied. Thus we have the single-peaked structure of $`H_{\mathrm{hf}}(Z)`$. Now we turn to the adatom case. The $`s`$ LDOS (full line) looks different. For Cd, the first antibonding hybrid is at $`E_F`$, and is more pronounced than in the bulk due to the reduced coordination and hybridization. The $`p_z`$ states (dotted line) are energetically a little higher, but we can already recognize some correlation between $`s`$ and $`p`$ at the peaks at $`1`$ eV. $`H_{\mathrm{hf}}`$ is approaching its first maximum. Next, for Te, the first antibonding $`s`$ hybrid is populated for both spins, while the second is above $`E_F`$; a “neck” of almost zero $`s`$ LDOS is at $`E_F`$, and the $`s`$ moment and $`H_{\mathrm{hf}}`$ are almost zero. The $`p`$ states are lower, and an $`s`$-$`p_z`$ correlation is seen as the peaks coincide between $`5`$ eV and $`E_F`$. Finally, for Xe, the first antibonding hybrid is low (at $`8`$ eV accompanied by a peak in $`p_z`$), while the second is passing by $`E_F`$, first for spin up giving the second rise to $`H_{\mathrm{hf}}`$.

Now the observed coordination dependence of $`H_{\mathrm{hf}}`$ of Cd probe atoms can be understood. In Fig. 3, $`H_{\mathrm{hf}}(N)`$ is shown, together with the experimental results Potzger02  and the calculated results for Te probes. For Cd $`H_{\mathrm{hf}}`$ increases and changes sign for lower $`N`$ as the spin-up antibonding $`s`$-$`d`$ hybrids come lower in energy, because of the weaker $`s`$-$`d`$ hybridization. The calculated trends agree with the measured data. For $`N=5`$ and 6 the positive values are reported in Potzger02 , but with the remark that the sign has not been measured but rather deduced from comparison to calculations for $`4sp`$ impurities; thus here we show the same values but also with different sign, according to our calculations. The Cd $`s`$ moment is also shown, to demonstrate its proportionality to $`H_{\mathrm{hf}}`$. The trends are opposite for Te, where the on-site $`s`$-$`p`$ hybridization for lower $`N`$ splits the $`s`$-$`d`$ hybrids in two, one populated and one unpopulated, for each spin. This means that the parabolic decrease of $`H_{\mathrm{hf}}(N)`$ measured for Cd is not necessarily present for other impurities. Rather, each impurity has its own characteristic trend, seen also in the data of Fig. 1, depending on the position of the hybrids.

We now discuss the limitations of the calculations. The local density approximation has been known to underestimate the core electron contribution to $`H_{\mathrm{hf}}`$ in transition elements in the middle of the $`3d`$ (Mn and Fe) and $`4d`$ series (Ru and Rh) Blugel87 ; Akai90 , but otherwise it gives reasonable agreement with experiment for impurities in bulk. Other terms than the Fermi contact interaction neglected in the present work are the dipole and orbital moment terms. They can contribute to $`H_{\mathrm{hf}}`$ in the absence of cubic symmetry, and can be of the order of a few percent compared to the contact term for $`sp`$ impurities at Fe/Ag interfaces Rodriguez01 ; for Ni they should be smaller due to the smaller magnetic moment. Finally, atom relaxations, which are not included here, are known to affect $`H_{\mathrm{hf}}`$ for impurities in bulk Fe by a few percent, by changing the strength of the $`s`$-$`d`$ hybridization and shifting the antibonding states in the LDOS Korhonen00 ; they should have a similar effect in Ni.

In conclusion, using first-principles calculations we have interpreted the measured Potzger02  coordination dependence of $`H_{\mathrm{hf}}`$ in Cd impurities in Ni. Our results show a strong, nonlinear dependence on the coordination number $`N`$, in agreement with the experiment. We have also predicted that the dependence of $`H_{\mathrm{hf}}(N)`$ of the other $`5sp`$ impurities in Ni is not decreasing as in Cd; rather, each impurity exhibits its own “fingerprint” behavior. The reduced coordination gradually lowers the antibonding $`s`$-$`d`$ hybrids in energy, and more importantly reduces the symmetry causing an on-site $`s`$-$`p`$ hybridization. Thus the trends of $`H_{\mathrm{hf}}`$ for reduced coordination are different than the ones in the bulk. The effects should be similar for $`sp`$ impurities of the other lines of the periodic table, and also for other ferromagnetic hosts. We hope that our results will be stimulating for future experiments.

###### Acknowledgements.

The author is grateful to Professor P. H. Dederichs and Dr. H. H. Bertschat for useful discussions. Financial support from the Research and Training Network “Computational Magnetoelectronics” (contract RTN1-1999-00145) of the European Commission is gratefully acknowledged.


text:
# Fourier law in the alternate mass hard-core potential chain

## Abstract

We study energy transport in a one-dimensional model of elastically colliding particles with alternate masses $`m`$ and $`M`$. In order to prevent total momentum conservation we confine particles with mass $`M`$ inside a cell of finite size. We provide convincing numerical evidence for the validity of Fourier law of heat conduction in spite of the lack of exponential dynamical instability. Comparison with previous results on similar models shows the relevance of the role played by total momentum conservation.

After several decades of intensive investigations, the precise conditions that a dynamical system of interacting particles in 1D must satisfy in order to obey the Fourier law of heat conduction are still not known.

For non-interacting particles in external potential it has been shown  that exponential local instability leads to Fourier law. Actually, even linear mixing without exponential instability, such as found in generic polygonal billiards, has been shown to be sufficient for a diffusive heat transport. In addition, several interacting non-integrable many-particle systems which clearly obey the Fourier law have been proposed and investigated. However, it should be noted that in the above models, the total momentum is not conserved. In several recent papers it has been suggested that total momentum conservation does not allow Fourier law. Moreover, using renormalization group, it is argued that a generic momentum conserving particle chain should, in a macroscopic limit, be equivalent to 1D hydrodynamics with thermal noise where the coefficient of thermal conductivity should diverge with the system size $`L`$ as $`\kappa (L)L^{1/3}`$. However, most existing numerical data do not support this universal constant. Instead, it has been proposed that $`\kappa (L)L^{22/\alpha }`$ , where $`\alpha `$ is the exponent of the diffusion ($`\mathrm{\Delta }x^2=2Dt^\alpha `$), $`0<\alpha 2`$.

We would like to remark that there exist a model (a particle chain with interparticle potential $`V(x)=1\mathrm{cos}(x)`$) in which, in spite of momentum conservation, the heat conduction seems to obey the Fourier law. The reason for such behaviour is not clear and the precise role of the total momentum conservation needs to be clarified.

In previous papers two models have been considered, both are mixing and without exponential instability: (i) the triangular billiard channel , which exhibits Fourier law and (ii) the alternate mass hard point gas model in which the coefficient of thermal conductivity diverges with the system size. The difference between the two models is that in case (ii) the total momentum is conserved while in case (i) it is not.

On the other hand, model (i) has been criticized since, in spite of the fact that one can perfectly well define an internal local temperature, there is no mechanism to provide local thermal equilibrium due to lack of interparticle interaction, and this may look somehow unsatisfactory. In this paper we consider a model which is identical to the alternate mass hard-point gas , namely it consists of a one-dimensional chain of elastically colliding particles with alternate masses $`m`$ and $`M`$. Here, however, in order to prevent total momentum conservation we confine the motion of particles of mass $`M`$ (bars) inside unit cells of size $`l`$. Schematically the model is shown in Fig. 1 in which particles with mass $`m`$ move horizontally and collide with bars of mass $`M`$ which, besides suffering collisions with the particles, are elastically reflected back at the edges of their cells. In between collisions, particles and bars move freely. Our numerical results clearly indicate that our model, contrary to the translationally invariant model, obeys the Fourier law. The only difference between the two models is total momentum conservation.

The total length of the system is $`L=Nl`$ where $`N`$ is the number of fundamental cells. In all the calculations presented in this paper, we fix $`l=1`$ so that $`L=N`$. We also take $`M=1`$, $`m=(\sqrt{5}1)/2`$ and we verify that the numerical value of the mass ratio is not relevant.

A direct way to test whether the system obeys the Fourier law is to put two heat baths with small temperature difference into contact with the two ends of the system, and check the dependence of the thermal current on the system size. Here statistical thermal baths are used; that is when the first (last) bar collide with the left (right) side of the first (last) cell, it is injected back with a new speed generated from the distribution

$$P_{L,R}(v)=\frac{M|v|}{T_{L,R}}\mathrm{exp}\left(\frac{Mv^2}{2T_{L,R}}\right).$$
(1)
This assures, for small temperature gradients, that the edge particles have canonical (Maxwellian) velocity distribution. In our simulations we fixed $`T_L=1.1`$ and $`T_R=0.9`$.

For any given initial condition, after a long enough transient time, the system reaches a stationary state. Then one may compute the local temperature, defined as

$`T(x)`$ $`=`$ $`Mv_i^2\text{for}x=x_i^{\mathrm{bar}}=(i0.5),i=1,\mathrm{}N`$ (2)
$`T(x)`$ $`=`$ $`mu_j^2\text{for}x=x_j^{\mathrm{part}}=j,j=1,\mathrm{}N.`$ (3)
Here $`x_i^{\mathrm{bar}}`$ and $`x_j^{\mathrm{part}}`$ can be regarded roughly as the time-averaged positions of the $`i`$th bar and the $`j`$th particle.

In Fig.2 we plot the temperature profile versus the scaled length $`x/N`$ for different values of $`N`$. Notice the good linear scaling behaviour. In both Fig.2 and Fig.3, the average time measured by the total collisions number is larger than $`5\times 10^{10}`$ for $`N=512`$ which is the largest system size we have considered.

We should emphasize that in previous models the local thermal equilibrium cannot be established, whereas in the model considered here, the local thermal equilibrium is well established independently of the thermal baths used. We have checked that the velocity distribution function for each bar and particle is a Gaussian function whose width gives the local temperature, whereas the kurtosis, defined by $`K(x_i^{\mathrm{bar}})=\frac{v_i^4}{3v_i^2^2}1,`$ for bars and $`K(x_j^{\mathrm{part}})=\frac{u_j^4}{3u_j^2^2}1,`$ for particles, are close to zero. The kurtosis versus the bar/particle site is plotted in the inset of Fig. 2.

In Fig. 3 we show the stationary time-averaged heat flux $`j`$ as a function of the system size $`N`$. The best fit of numerical data gives $`j=0.24N^\gamma `$ with $`\gamma =0.99\pm 0.01`$. The coefficient of thermal conductivity appears therefore to be independent on $`N`$, which means that the Fourier law is obeyed. Its numerical value reads as $`\kappa =\frac{j}{T}=1.20\pm 0.05`$.

To investigate how the energy diffuses along the system, we set $`T_L=T_R=1`$. Then, after the equilibrium state is reached, the middle particle (i.e. the 100th one for $`N=200`$ in Fig. 4a) is given a speed $`u=2/\sqrt{m}`$, so that its energy is four times bigger than the equilibrium average. The evolution of the energy profile along the chain is then recorded afterwards. To suppress statistical fluctuations, $`10^6`$ realizations are taken into account for the average. The width of the energy profile can be measured by its second moment

$$\sigma ^2(t)=\frac{(E(x,t)E_0)(xx_0)^2𝑑x}{(E(x,t)E_0)𝑑x},$$
(4)
where $`E(x,t)=_j\frac{mu_j^2}{2}\delta (xx_j^{\mathrm{part}})+_i\frac{Mv_i^2}{2}\delta (xx_i^{\mathrm{bar}})`$. In our calculations for Fig. 4, $`E_0=0.5`$ and $`x_0=100`$. The energy profile spreads as $`\sigma ^2(t)=2Dt`$ with $`D=1.20\pm 0.01`$ (Fig.4b), which agrees with the thermal conductivity $`\kappa =1.20\pm 0.05`$ very well.

If the system obeys the Fourier law, its thermal conductivity can also be obtained via the Green-Kubo formula

$$\kappa =\underset{t\mathrm{}}{lim}\underset{N\mathrm{}}{lim}\frac{1}{NT^2}_0^tJ(\tau )J(0)𝑑\tau ,$$
(5)
where the heat current can be written as

$$J=\underset{i=1}{\overset{N}{}}\frac{1}{2}\left(Mv_i^3+mu_i^3\right).$$
(6)
In applying Green-Kubo theory, a periodic boundary condition is imposed to the system.

In Fig. 5 we plot the quantity

$$\kappa (t)=\frac{1}{NT^2}_0^tJ(\tau )J(0)𝑑\tau ,$$
(7)
as a function of time $`t`$ for $`N=24`$. Since $`J(\tau )J(0)`$ decays in time very fast (see Fig.6), one has that $`\kappa (t)`$ tends to $`\kappa `$ very fast as well. The numerical result gives $`\kappa =1.22`$, in excellent agreement to the heat conductivity obtained via simulations with thermal baths ($`\kappa =1.20`$).

In Fig.6 we plot the absolute value of current-current time correlation function $`C(\tau )=J(\tau )J(0)`$ versus $`\tau `$ for $`N=2`$. It is interesting to remark that numerical results seem to indicate a clear exponential decay of correlation $`C(\tau )`$ which seems in contradiction with the linear, marginally unstable, dynamics. Indeed, as shown in , the existence of periodic orbits in a marginally unstable system necessarily implies an asymptotic power-law decay of correlation. The asymptotic power-law tail may be however very difficult or impossible to observe numerically. In fact, what we see is a transient exponential decay over several orders of magnitude which is very robust against changing system parameters, such as $`m/M`$ or $`N`$.

Finally, we study the behaviour of the thermal conductivity $`\kappa `$ versus the mass ratio $`m/M`$ (Fig. 7). It is interesting to note that even at $`m=M=1`$ one finds a finite conductivity $`\kappa `$, which is close to the maximum of the curve in Fig. 7, in spite of the fact that in this case ($`m=M`$) the dynamics is pseudo-integrable since, for the isolated system, the set of magnitudes of the velocities of initial particles is conserved. However, the system $`m=M`$ is not strictly integrable since the topology of invariant surfaces is more complex than the one of the tori. Notice also that only local thermal equilibrium is absent for $`m=M`$.

In the present paper we have demonstrated diffusive energy transport and Fourier law for a marginally stable (non-chaotic) interacting many-particle system. We have thus clearly demonstrated that exponential instability (Lyapunov chaos) is not necessary for the establishment of the Fourier law. Furthermore, we have shown that breaking the total momentum conservation is crucial for the validity of Fourier law while, somehow surprisingly, a less important role seems to be played by the degree of dynamical chaos.

BL is supported in part by Academic Research Fund of National University of Singapore. GC is partially supported by EU Contract No. HPRN-CT-2000-0156(QTRANS) and by MURST (Prin 2000, *Caos e localizzazione in Meccanica Classica e Quantistica*). JW is supported by the DSTA of Singapore under Project Agreement POD0001821, and TP is supported by the Ministry of Science, Education and Sport of Republic of Slovenia.


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# References

KIMS-2003-07-07

Does Church-Kleene ordinal $`\omega _1^{CK}`$ exist?

Hitoshi Kitada

Graduate School of Mathematical Sciences

University of Tokyo

Komaba, Meguro-ku, Tokyo 153-8914, Japan

e-mail: kitada@ms.u-tokyo.ac.jp July 7, 2003

Abstract: A question is proposed if a nonrecursive ordinal, the so-called Church-Kleene ordinal $`\omega _1^{CK}`$ really exists.

We consider the systems $`S^{(\alpha )}`$ defined in .

Let $`\stackrel{~}{q}(\alpha )`$ denote the Gödel number of Rosser formula or its negation $`A_{(\alpha )}`$ ($`=A_{q^{(\alpha )}}(\text{q}^{(\alpha )})`$ or $`\neg A_{q^{(\alpha )}}(\text{q}^{(\alpha )})`$), if the Rosser formula $`A_{q^{(\alpha )}}(\text{q}^{(\alpha )})`$ is well-defined.

By “recursive ordinals” we mean those defined by Rogers . Then that $`\alpha `$ is a recursive ordinal means that $`\alpha <\omega _1^{CK}`$, where $`\omega _1^{CK}`$ is the Church-Kleene ordinal.

Lemma. The number $`\stackrel{~}{q}\left(\alpha \right)`$ is recursively defined for countable recursive ordinals $`\alpha <\omega _1^{CK}`$. Here ‘recursively defined’ means that $`\stackrel{~}{q}\left(\alpha \right)`$ is defined inductively starting from $`0`$.

Remark. The original meaning of ‘recursive’ is ‘inductive.’ The meaning of the word ‘recursive’ in the following is the one that matches the spirit of Kleene  (especially, the spirit of the inductive construction of metamathematical predicates described in section 51 of ).

Proof. The well-definedness of $`\stackrel{~}{q}\left(0\right)`$ is assured by Rosser-Gödel theorem as explained in .

We make an induction hypothesis that for each $`\delta <\alpha `$, the Gödel number $`\stackrel{~}{q}(\gamma )`$ of the formula $`A_{(\gamma )}`$ ($`=A_{q^{(\gamma )}}(\text{q}^{(\gamma )})`$ or $`\neg A_{q^{(\gamma )}}(\text{q}^{(\gamma )})`$) with $`\gamma \delta `$ is recursively defined for $`\gamma \delta `$.

We want to prove that the Gödel number $`\stackrel{~}{q}(\gamma )`$ is recursively well-defined for $`\gamma \alpha `$.

i) When $`\alpha =\delta +1`$, by induction hypothesis we can determine recursively whether or not a given formula $`A_r`$ with Gödel number $`r`$ is equal to one of the axiom formulas $`A_{(\gamma )}`$ ($`\gamma \delta `$) of $`S^{(\alpha )}`$. In fact, we have only to see, for a finite number of $`\gamma `$’s with $`\stackrel{~}{q}(\gamma )r`$ and $`\gamma \delta `$, if we have $`A_{(\gamma )}=A_r`$ or not. By induction hypothesis that $`\stackrel{~}{q}(\gamma )`$ is recursively well-defined for $`\gamma \delta `$, this is then decided recursively.

Thus Gödel predicate $`\text{A}^{(\alpha )}(a,b)`$ and Rosser predicate $`\text{B}^{(\alpha )}(a,c)`$ with superscript $`\alpha `$ are recursively defined, and hence are numeralwise expressible in $`S^{(\alpha )}`$. Then the Rosser formula $`A_{q^{(\alpha )}}(\text{q}^{(\alpha )})`$ is well-defined, and the Gödel number $`\stackrel{~}{q}(\alpha )`$ of Rosser formula or its negation $`A_{(\alpha )}`$ ($`=A_{q^{(\alpha )}}(\text{q}^{(\alpha )})`$ or $`\neg A_{q^{(\alpha )}}(\text{q}^{(\alpha )})`$) is defined recursively. Thus $`\stackrel{~}{q}(\gamma )`$ is recursively well-defined for $`\gamma \alpha `$.

ii) If $`\alpha `$ is a countable recursive limit ordinal, then there is an increasing sequence of recursive ordinals $`\alpha _n<\alpha `$ such that

$`\alpha ={\displaystyle \underset{n=0}{\overset{\mathrm{}}{}}}\alpha _n.`$ (1)
In the system $`S^{(\alpha )}`$, the totality of the added axioms $`A_{(\gamma )}`$ $`(\gamma <\alpha )`$ is the sum of the added axioms $`A_{(\gamma )}`$ $`(\gamma <\alpha _n)`$ of $`S^{(\alpha _n)}`$. By induction hypothesis, $`\stackrel{~}{q}(\gamma )`$ is recursively defined for $`\gamma <\alpha _n`$. Thus in each $`S^{(\alpha _n)}`$ we can determine recursively whether or not a given formula $`A_r`$ is an axiom of $`S^{(\alpha _n)}`$ by seeing, for a finite number of $`\gamma `$’s with $`\stackrel{~}{q}(\gamma )r`$ and $`\gamma <\alpha _n`$, if $`A_{(\gamma )}=A_r`$ or not.

This is extended to $`S^{(\alpha )}`$. To see this, we have only to see the $`\gamma `$’s with $`\stackrel{~}{q}(\gamma )r`$ and $`\gamma <\alpha `$, and determine for those finite number of $`\gamma `$’s if $`A_{(\gamma )}=A_r`$ or not. By (1),

$$\stackrel{~}{q}\left(\gamma \right)r\text{ and }\gamma <\alpha n\text{ such that }\stackrel{~}{q}\left(\gamma \right)r\text{ and }\gamma <\alpha _n.$$

Then by induction on $`n`$ with using the result in the above paragraph for $`S^{(\alpha _n)}`$ and noting that the bound $`r`$ on $`\stackrel{~}{q}(\gamma )`$ is uniform in $`n`$, we can show that the condition whether or not $`\stackrel{~}{q}(\gamma )r`$ and $`\gamma <\alpha `$ is recursively determined. Whence the question whether or not a given formula $`A_r`$ is one of the axioms $`A_{(\gamma )}`$ of $`S^{(\alpha )}`$ with $`\stackrel{~}{q}(\gamma )r`$ and $`\gamma <\alpha `$ is determined recursively. Thus Gödel predicate $`\text{A}^{(\alpha )}(a,b)`$ and Rosser predicate $`\text{B}^{(\alpha )}(a,c)`$ with superscript $`\alpha `$ are recursively defined, and hence are numeralwise expressible in $`S^{(\alpha )}`$. Therefore the Rosser formula $`A_{q^{(\alpha )}}(\text{q}^{(\alpha )})`$ is well-defined, and the Gödel number $`\stackrel{~}{q}(\alpha )`$ of Rosser formula or its negation $`A_{(\alpha )}`$ ($`=A_{q^{(\alpha )}}(\text{q}^{(\alpha )})`$ or $`\neg A_{q^{(\alpha )}}(\text{q}^{(\alpha )})`$) is defined recursively. Thus $`\stackrel{~}{q}(\gamma )`$ is recursively well-defined for $`\gamma \alpha `$. This completes the proof of the lemma.

Assume now that $`\alpha `$ is a countable limit ordinal such that there is an increasing sequence of recursive ordinals $`\alpha _n<\alpha `$ with

$`\alpha ={\displaystyle \underset{n=0}{\overset{\mathrm{}}{}}}\alpha _n.`$ (2)
An actual example of such an $`\alpha `$ is the Church-Kleene ordinal $`\omega _1^{CK}`$.

In the system $`S^{(\alpha )}`$, the totality of the added axioms $`A_{(\gamma )}`$ $`(\gamma <\alpha )`$ is the sum of the added axioms $`A_{(\gamma )}`$ $`(\gamma <\alpha _n)`$ of $`S^{(\alpha _n)}`$. By the lemma, $`\stackrel{~}{q}(\gamma )`$ is recursively defined for $`\gamma <\alpha _n`$. Thus in each $`S^{(\alpha _n)}`$ we can determine recursively whether or not a given formula $`A_r`$ is an axiom of $`S^{(\alpha _n)}`$ by seeing, for a finite number of $`\gamma `$’s with $`\stackrel{~}{q}(\gamma )r`$ and $`\gamma <\alpha _n`$, if $`A_{(\gamma )}=A_r`$ or not.

This is extended to $`S^{(\alpha )}`$. To see this, we have only to see the $`\gamma `$’s with $`\stackrel{~}{q}(\gamma )r`$ and $`\gamma <\alpha `$, and determine for those finite number of $`\gamma `$’s if $`A_{(\gamma )}=A_r`$ or not. By (2),

$$\stackrel{~}{q}\left(\gamma \right)r\text{ and }\gamma <\alpha n\text{ such that }\stackrel{~}{q}\left(\gamma \right)r\text{ and }\gamma <\alpha _n.$$

Then by induction on $`n`$ with using the above result for $`S^{(\alpha _n)}`$ in the preceding paragraph and noting that the bound $`r`$ on $`\stackrel{~}{q}(\gamma )`$ is uniform in $`n`$, we can show that the condition whether or not $`\stackrel{~}{q}(\gamma )r`$ and $`\gamma <\alpha `$ is recursively determined. Then within those finite number of $`\gamma `$’s with $`\stackrel{~}{q}(\gamma )r`$ and $`\gamma <\alpha `$, we can decide recursively if for some $`\gamma <\alpha `$ with $`\stackrel{~}{q}(\gamma )r`$, we have $`A_r=A_{(\gamma )}`$ or not. Therefore we can determine recursively whether or not a given formula $`A_r`$ is an axiom of $`S^{(\alpha )}`$.

Therefore Gödel predicate $`\text{A}^{(\alpha )}(a,b)`$ and Rosser predicate $`\text{B}^{(\alpha )}(a,c)`$ are recursively defined, and hence are numeralwise expressible in $`S^{(\alpha )}`$. Then the Gödel number $`q^{(\alpha )}`$ of the formula

$$b\left[\neg A^{\left(\alpha \right)}(a,b)c\left(cb\&B^{\left(\alpha \right)}(a,c)\right)\right]$$

is well-defined, and hence Rosser formula $`A_{q^{(\alpha )}}(\text{q}^{(\alpha )})`$ is well-defined and Rosser-Gödel theorem applies to the system $`S^{(\alpha )}`$. Therefore we can extend $`S^{(\alpha )}`$ consistently by adding one of Rosser formula or its negation $`A_{(\alpha )}`$ ($`=A_{q^{(\alpha )}}(\text{q}^{(\alpha )})`$ or $`\neg A_{q^{(\alpha )}}(\text{q}^{(\alpha )})`$) to the axioms of $`S^{(\alpha )}`$ and get a consistent system $`S^{(\alpha +1)}`$.

In particular if we assume a least nonrecursive ordinal $`\omega _1^{CK}`$ exists and take $`\alpha =\omega _1^{CK}`$, we get a consistent system $`S^{(\omega _1^{CK}+1)}`$. This contradicts the case ii) of the theorem in . We now arrive at

Question. The least nonrecursive ordinal, the so-called Church-Kleene ordinal $`\omega _1^{CK}`$ has been assumed to give a bound on recursive construction of formal systems (see , , ). However the above argument seems to question if $`\omega _1^{CK}`$ really exists in usual set theoretic sense. How should we think?