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# Wigner–Dyson statistics for a class of integrable models

## Abstract

We construct an ensemble of second–quantized Hamiltonians with two bosonic degrees of freedom, whose members display with probability one GOE or GUE statistics. Nevertheless, these Hamiltonians have a second integral of motion, namely the boson number, and thus are integrable. To construct this ensemble we use some “reverse engineering” starting from the fact that $`n`$–bosons in a two–level system with random interactions have an integrable classical limit by the old Heisenberg association of boson operators to actions and angles. By choosing an $`n`$–body random interaction and degenerate levels we end up with GOE or GUE Hamiltonians. Ergodicity of these ensembles completes the example.

Recently, there has been considerable interest in spinless $`n`$–boson systems with $`k`$–body random interactions Kota01 ; BW03 , both for degenerate Asaga01  and non–degenerate Patel00 ; Chavda03  single–particle levels. In particular, anomalous statistics for the two–level system have been understood from the fact that these systems are integrable BJL03 . The two–level ensemble corresponds to a time–independent two degrees of freedom system, in the sense that creation and annihilation operators for the two single–particle levels are canonical operators for the system. The second integral of motion corresponds to the conservation of the number of bosons. The Hamiltonian is a function of the creation and annihilation operators, whose precise form depends on the question whether we have two–body interactions or more complicated many–body interactions. The number of (random) coefficients in this model increases quadratically with the rank $`k`$ of the interaction. A classical Hamiltonian can formally be written for any number of particles but in fact only for large particle number the quantum problem reaches the classical limit heis25 ; Yaffe82 . Thus the boson number plays the role of an action. For fixed particle number, the model can be reduced to a Hamiltonian of one degree of freedom with the number of bosons appearing as parameter.

In this paper we shall consider a different large–$`n`$ limit for the two–level system. Our model consists in choosing the rank of the interaction equal to the particle number, $`k=n`$. Hence the Hamiltonian changes for different values of the particle number. This choice, by definition of the ensemble, directly leads to a GOE or GUE matrix mehta . We then consider the limit of large particle number. Clearly, we will have an ensemble of systems which have GOE or GUE statistics with probability one pandey , while being integrable in a well–defined limit of large actions. This represents an important caveat concerning the idea that Wigner–Dyson statistics are characteristic of classical chaotic systems. Note that this has no bearing on the fairly–well established quantum chaos conjecture BGS84 ; MacDonald ; casati ; Berry81 ; Berry85 ; Andr95 ; Leyvraz , which establishes that classical chaos implies typically Wigner–Dyson statistics. In a similar vein, Wu et alwu  have performed the following calculation: after having chosen an unfolded fixed spectrum of given length $`N`$ generated via the diagonalization of a matrix taken from the GOE, they fit a one–dimensional potential, the spectrum of which coincides with the above spectrum for its first $`N`$ values. The main difference between their work and ours is, that we display explicitly an ensemble of integrable Hamiltonians having a GOE spectrum.

The Hamiltonian in second quantization is

$$\widehat{H}=\underset{s,t=0}{\overset{k}{}}\frac{v_{s,t}}{𝒩_{s,t}}(b_1^{})^s(b_2^{})^{ks}(b_1)^t(b_2)^{kt}.$$
(1)
Here, $`b_j^{}`$ creates a spinless boson in single–particle level $`j`$ $`(j=1,2)`$, $`b_j`$ destroys it, and the $`k`$–body matrix elements $`v_{s,t}`$ corresponds to a GOE or a GUE Asaga01 . The number operator $`\widehat{n}=b_1^{}b_1+b_2^{}b_2`$ commutes with the Hamiltonian independently of the rank $`k`$ of the interaction. The combinatorial factors $`𝒩_{s,t}=[s!(ks)!t!(kt)!]^{1/2}`$ in Eq. (1) are introduced in order to have exactly a GOE or GUE Hamiltonian for $`n=k`$, where $`n`$ is the number of bosons Kota01 ; BW03 . For the two–level system, the dimension of Hilbert space is $`N=n+1`$.

The classical Hamiltonian is obtained as follows jacob99 ; BJL03 : $`\widehat{H}`$ is symmetrized with respect to the ordering of the creation and annihilation operators. This permits a correct assignment of the zero–point energy and therefore a one–to–one classical–quantum energy comparison. Then, we use Heisenberg semiclassical rules heis25

$$b_j^{}I_j^{1/2}\mathrm{exp}(i\varphi _j),b_jI_j^{1/2}\mathrm{exp}(i\varphi _j).$$
(2)
Formally, the classical Hamiltonian can be written as $`H=H_0+V`$. The unperturbed Hamiltonian $`H_0`$, which includes a constant associated with the zero–point energy correction, depends only upon the actions $`I_1`$ and $`I_2`$; the residual interaction $`V`$ depends also on the angles $`\varphi _1`$ and $`\varphi _2`$. These terms are explicitly given by

$`H_0`$ $`=`$ $`{\displaystyle \underset{s=0}{\overset{k}{}}}{\displaystyle \frac{v_{s,s}}{𝒩_{s,s}}}P_s[I_1{\displaystyle \frac{1}{2}},s]P_{ks}[I_2{\displaystyle \frac{1}{2}},ks],`$ (3)
$`V`$ $`=`$ $`{\displaystyle \underset{s>t}{}}{\displaystyle \frac{v_{s,t}(I_1I_2)^{(st)/2}}{2𝒩_{s,t}}}\mathrm{cos}[(st)(\varphi _1\varphi _2)]`$ (4)
$`\times `$ $`\left(P_t[I_1{\displaystyle \frac{1}{2}},s]+P_t[I_1{\displaystyle \frac{1}{2}},t]\right)`$
$`\times `$ $`\left(P_{ks}[I_2{\displaystyle \frac{1}{2}},ks]+P_{ks}[I_2{\displaystyle \frac{1}{2}},kt]\right).`$
In these equations (details of their derivation will be given elsewhere), $`P_t[I,s]`$ is a polynomial of degree $`t`$ on $`I`$ defined as ($`st0`$)

$$P_t[I,s]=\underset{i=1}{\overset{t}{}}[I(si)].$$
(5)
Here we have assumed real matrix elements $`v_{s,t}`$, which are independent random variables, Gaussian distributed with zero mean and variance given by $`\overline{v_{s,t}v_{s^{},t^{}}}=\delta _{ss^{}}\delta _{tt^{}}+\delta _{st^{}}\delta _{ts^{}}`$, with the overline denoting ensemble average. Hence the $`k`$–body interaction matrices form a GOE. The analogous case for the GUE is obtained by replacing in Eq. (4) $`v_{s,t}`$ by $`|v_{s,t}|`$ and introducing a phase $`\omega _{s,t}`$ in the cosine function.

The Hamiltonian is written as a polynomial of the two actions with random coefficients, and cosines of the difference of the two angles. The invariant is given by $`K=I_1+I_2=n+1`$ which reflects the translational symmetry of the interaction with respect to the angles. Again we can test the corresponding Poisson brackets BJL03 . This form displays explicitly that we deal with an integrable two–degrees of freedom problem. If we fix the invariant, i.e. the particle number $`n`$, we can reduce the Hamiltonian to one degree of freedom. The quantum Hamiltonian acts on a Hilbert space of dimension $`n+1`$, which is the number of ways we can distribute the $`n`$ bosons in the two single–particle levels. Formally, this corresponds to the so–called “polyads” for algebraic Hamiltonians in molecular systems jacob99 . The reduced Hamiltonian is obtained by performing the canonical transformation defined by the generating function $`W=K\varphi _1+J(\varphi _2\varphi _1)`$. The new actions $`K`$ and $`J`$ and their corresponding canonically conjugated angles $`\chi `$ and $`\psi `$ are related to the old variables by

$`I_1`$ $`=KJ,I_2`$ $`=J,`$ (6a)
$`\chi `$ $`=\varphi _1,\psi `$ $`=\varphi _2\varphi _1.`$ (6b)
Substituting the new variables in Eqs. (3) and (4), and fixing $`K`$ yields explicitly the reduced Hamiltonian.

We now have established the main point of the paper: if we consider $`k=n`$, by construction the quantum Hamiltonian coincides with a GOE Kota01 ; Asaga01 . Each member of the ensemble is associated, in the limit of large $`n(=k)`$, to a classical Hamiltonian with one effective degree of freedom. This defines the ensemble of integrable Hamiltonians.

Let us now qualitatively understand why this happens. For this purpose we investigate the structure of the phase space of a typical member of the ensemble for fixed $`n1`$. A Poincaré surface of the two degrees of freedom system constructed for constant $`K=n+1`$ is equivalent to a contour plot of the reduced one–dimensional Hamiltonian. Fixing $`K`$ makes for a compact phase space in the reduced coordinates $`\psi `$ and $`J`$ defined above. The volume corresponds to $`n+1`$ as we normalized to one quantum state per unit cell. The number of random coefficients entering in the Hamiltonian grows quadratically on $`k`$. The equations of motion then contain polynomials in $`J`$ and $`KJ`$ (of degree up to $`k=n`$) multiplied by sines or cosines of multiples of $`\psi `$. In this case, the degree of the polynomials sets $`n^2`$ as the upper limit for the total number of fixed points (stable and unstable). While a more precise estimate for their number is difficult to establish, our numerical results show that the fixed points proliferate more rapidly than $`n`$, and come close to the upper bound. The typical phase–space portrait will therefore consist of elliptic islands surrounded by separatrices in a complicated mesh. In Fig. 1 we illustrate the phase–space structure of a member of the ensemble for $`k=n=30`$. The periodic orbits whose action satisfy the EBK quantization condition

$$S(E_i)\frac{1}{2\pi }J(E_i)d\psi =\frac{1}{2\pi }(n_i+\frac{\alpha _i}{4}),$$
(7)
define implicitly the $`i`$–th energy level $`E_i`$. Here, $`n_i`$ is an integer and $`\alpha _i`$ is the Maslov index of the orbit. Note that there is a priori no monotonic dependence of the value of the action as a function of energy for the reduced Hamiltonian. That is, for a given energy two or more distinct invariant tori may exist in different regions of phase space; each of these tori may have a different value of the corresponding action.

As mentioned above, the number of stable and unstable fixed points proliferates very rapidly for growing $`k=n`$. This is a consequence of the many–body character of the interaction $`V`$ in Eq. (4). In particular, in the limit we consider, this number grows much faster than $`n\mathrm{}^1`$; this implies that the phase–space volume surrounding each stable fixed point shrinks for $`n=k\mathrm{}`$.

For one degree of freedom systems in the large $`n`$ limit with $`k`$ fixed the spectrum is constructed from sequences of levels obtained by torus quantization around the elliptic fixed points, i.e. most periodic orbits which satisfy the EBK condition can be uniquely assigned to one elliptic fixed point. The spectrum is thus a superposition of picket–fence (equidistant) sequences of levels as reported in Asaga01  for small values of $`k`$. For fixed (sufficiently large) values of $`k`$ we expect a Poisson spectrum to arise on short length scales. This expectation is based on the fact that WKB theory yields a superposition of many picket fence (equidistant) spectra with different spacings.

In contrast, in the present case ($`k=n`$) we have $`n^2`$ elliptic fixed points and only $`n+1`$ energy levels. Therefore, a stable periodic orbit that fulfills the EBK condition (7), instead of surrounding an elliptic point, has to accommodate and explore more extended regions in phase space, coming close to the separatrix associated with many different unstable fixed points. Stated in a different way, while the periodic orbits of the Hamiltonian are strictly stable, wave packets started on initial conditions separated by a distance of the order $`\mathrm{}^{1/2}n^{1/2}`$ will sample very different regions of phase space. This coarse–graining will effectively mimic unstable motion. This fact makes plausible that we do not obtain a smooth spectrum that can be unfolded to yield (superpositions of) picket–fence spectra. Indeed, we find Random Matrix spectral fluctuations. Note that the results on the non–ergodic behavior in the dense limit ($`k`$ fixed) of the bosonic $`k`$–body embedded ensembles Asaga01  cease to apply in this case by the same line of reasoning, and therefore we recover the standard ergodicity of the GOE pandey .

Finally, we consider the extension to the GUE case. We recall that in action and angle variables of the harmonic oscillator, time–reversal invariance is tested by the invariance of the Hamiltonian under the transformation $`\varphi _j\varphi _j`$ (for $`j=1,2`$). As mentioned above, when considering complex $`k`$–body matrix elements, Eq. (4) requires certain modifications; namely, $`v_{s,t}`$ is replaced by its modulus $`|v_{s,t}|`$ and the phases $`\omega _{s,t}`$ are introduced in the argument of the cosine functions. The introduction of the phases $`\omega _{s,t}`$ in the cosine functions of Eq. (4) breaks the time–reversal invariance.

Summarizing, we have defined an ensemble of integrable Hamiltonians of two degrees of freedom, or equivalently, an ensemble of one degree of freedom Hamiltonians by fixing the number of bosons $`n`$. In the limit $`n=k\mathrm{}`$, each member of the (reduced) ensemble is mapped exactly by the quantization onto a member of the GOE or GUE. Therefore, the fluctuation properties of its eigenvalues follow the predictions of Random Matrix Theory. This result can be interpreted in two ways: First, the limiting Hamiltonian is considered to be a classical one, or second, such a limit is not accepted as a classical one. In either case, for this family of Hamiltonians Wigner–Dyson fluctuations does not imply chaos in classical dynamics.

We acknowledge financial support by the projects DGAPA (UNAM) IN–109000, IN–112200 and CONACyT 32173-E. LB was supported by the PSPA–DGAPA (UNAM) program and thanks O. Bohigas for discussions and the kind hospitality at the LPTMS (Orsay).


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# New Classes of Cosmic Energy and Primordial Black-Hole Formation

## 1 Introduction

First argument of the PBH formation was presented by Carr and Hawking carr.hawking , in which the key concept of the PBH formation is that the three different length scales of the particle horizon, the Schwarzschild radius, and the Jeans length of any overdense region at radiation-dominated epoch are of the same order of magnitude. Once an initially superhorizon-size density fluctuation crosses the particle horizon, competition between self gravity and centrifugal pressure force determines whether such a fluctuation collapses into black hole or nothawking ; carr . If the self gravity overcomes the pressure force, then the fluctuation will form a black hole with the order of horizon mass. Jedamzik jedamzik  found that, during cosmic QCD phase transition, there is almost no pressure response on adiabatic compression of fluctuation in the mixed phase of quark-gluon plasma and hadron gas. This could occur because the enhanced energy density due to the compression of the fluctuations will turn into the high energy quark-gluon phase, instead of increasing centrifugal pressure force. As a result the overdense region from initially existing fluctuations tends to collapse efficiently to form the PBH during the QCD epoch when horizon mass scale is around 1$`M_{}`$. PBH mass spectrum is most likely dominated by the horizon mass at the phase transition epoch niemeyer . Green and Liddle green2  verified that this speculation turns out to be a good approximation in their detailed studies of the PBH mass spectrum.

These theoretical speculations have been studied more quantitatively in 1D general-relativistic hydrodynamic calculations niemeyer2 , where the required critical overdensity parameter, $`\delta _{hc}\delta \rho /\rho `$ , was found to be $`\delta _{hc}0.7`$ for the PBH formation. Similar sophisticated calculations jedamzik2  have also shown numerically that $`\delta _{hc}`$ is even as low as $`\delta _{hc}0.54`$ by taking account of the dynamics of the QCD phase transition in supercooling phase by the use of EOS in the MIT bag model for the mixed phase.

Recently an interesting cosmological proposal has been made that our universe is occupied fractionally by a new class of extra-energy component in addition to the ordinary matter, known as “quintessence”. The quintessential scalar field causes the accelerating universal expansion at present perlmutter ; garnavich  and it also has a possibility of making significant contribution to the total energy density at radiation dominated epoch ratra ; steinhardt ; bean ; yahiro . Such an extra-energy density is interpreted as to increase relativistic degrees of freedom, $`g_{\mathrm{eff}}`$, and thereby causes more rapid expansion rate at the same temperature. Similar effect is expected in the neutrino-degenerate universe models orito , and the universal lepton asymmetry was critically studied in the context of constraining the primordial nucleosynthesis and cosmic microwave background anisotropies. On the other hand, another attempt has been made quite recently to understand the Einstein gravity in the light of the unified theory shiromizu ; mukoyama ; binetruy ; ida . Five dimensional brane world cosmology leads to an effective theory of gravity, which is motivated by the superstring theory or M-theory, which is a strong candidate for the unified theory. In this scenario the “standard” Friedmann equation should be slightly modified by adding several new terms which arise from the extra dimensions. Several authors mukoyama ; binetruy ; ida  showed that there is a new class of effective energy among them which diminishes in proportion to $`a^4`$ called “dark radiation”, where $`a`$ is the cosmic scale factor. The interesting point is that this dark radiation term could be even negative because it originates purely from fifth dimensional geometry. If this is the case, negative dark radiation causes the cosmic expansion slower. We can therefore interpret this effect as a decrease in effective degrees of freedom, $`g_{\mathrm{eff}}`$.

The purpose of the present Letter is to study how strongly the change of the relativistic degrees of freedom $`g_{\mathrm{eff}}`$ affects the PBH formation during QCD phase transition. The energy density of the universe gets larger for larger $`g_{\mathrm{eff}}`$ at the same temperature, but the duration of QCD phase transition becomes shorter. These two effects operate in opposite direction to form PBHs. Therefore, it is not a trivial subject since many physical quantities may be affected in a complicated manner by this parameter $`g_{\mathrm{eff}}`$. In order to clarify its effects we use a simple model for the numerical analysis instead of performing complicated hydrodynamic calculations. We then try to find the parameter dependence of the typical mass scale and the amount of PBHs which are formed during the QCD phase transition.

## 2 QCD Phase Transition

We first briefly review important quantities involved in the PBH formation during the QCD phase transition. Horizon mass at the QCD epoch is written as

$$M_h(T)=0.8M_{}\left(\frac{T}{100\mathrm{M}\mathrm{e}\mathrm{V}}\right)^2\left(\frac{g_{}}{51.25}\right)^{\frac{1}{2}},$$
(1)
where $`g_{}`$ is the number of relativistic degrees of freedom, and T is the cosmic temperature. This equation shows that the horizon mass at the QCD phase transition is compatible to typical mass scale of MACHOs alcock .

Recent progress in lattice QCD calculations and accelerator experiments have provided with rich information of the QCD phase transition. We employ the MIT bag model to express the quark-gluon plasma phase mathews . In this model the energy densities of quark-gluon plasma ($`\rho _{\mathrm{qg}}`$) and hadron gas ($`\rho _\mathrm{h}`$) and the pressures ($`p_{\mathrm{qg}}`$ and $`p_\mathrm{h}`$) respectively are given by

$$\rho _{\mathrm{qg}}=\frac{\pi ^2}{30}g_{\mathrm{qg}}T^4+B,\rho _h(T)=\frac{\pi ^2}{30}g_\mathrm{h}T^4,$$
(2)
$$p_{\mathrm{qg}}=\frac{1}{3}\rho _{\mathrm{qg}}B,p_h(T)=\frac{1}{3}\rho _h,$$
(3)
where $`g_{\mathrm{qg}}`$ and $`g_\mathrm{h}`$ are the numbers of degrees of freedom of the quark-gluon plasma and hadron gas phases, and B is the Bag constant. The condition of pressure balance between the two phases, $`p_h(T_{QCD})=p_{\mathrm{qg}}(T_{QCD})`$, for a first order phase transition yields

$$B=\frac{\pi ^2}{90}(g_{\mathrm{qg}}g_\mathrm{h})T_{\mathrm{QCD}}^4,$$
(4)
$$L=\rho _{\mathrm{qg}}(T_{\mathrm{QCD}})\rho _h(T_{\mathrm{QCD}})=4B,$$
(5)
where $`L`$ is the latent heat of the phase transition. This implies that the intensity of the first order QCD phase transition depends on the difference between the two degrees of freedom before ($`g_{\mathrm{qg}}`$) and after ($`g_\mathrm{h}`$) the phase transition.

Duration of the phase transition is expressed by the change of the cosmic scale factor during the phase transition. From the conservation law of entropy we estimate the rate

$$\frac{a_2}{a_1}=\left(\frac{g_{\mathrm{qg}}}{g_\mathrm{h}}\right)^{\frac{1}{3}}1.44,$$
(6)
where $`a_1`$ and $`a_2`$ are the scale factors at the beginning and the end of the QCD phase transition, respectively. We can learn from this that the duration of the phase transition is comparable to the Hubble time at the QCD epoch, and it is enough for fluctuations to collapse gravitationally.

## 3 Analysis

### 3.1 Theoretical Model

For the numerical analysis of the PBH formation we mainly follow the method developed by Cardall and Fuller cardall . The condition for the gravitational collapse of PBH is that the self gravity is stronger than the centrifugal pressure force, which is expressed as

$$G\rho ^2S_{\mathrm{coll}}^5\begin{array}{c}>\hfill \\ \hfill \end{array}pS_{\mathrm{coll}}^3,$$
(7)
where $`\rho `$ is energy density, p is pressure, and $`S_{\mathrm{coll}}`$ is the size of an overdense region at the turn around. This condition becomes

$$S_{\mathrm{coll}}\begin{array}{c}>\hfill \\ \hfill \end{array}\sqrt{\frac{w}{G\rho }}R_J$$
(8)
where $`w=\frac{p}{\rho }=\frac{1}{3}`$ in the radiation dominated era and $`R_J`$ is the Jeans length. Equation (8) is a well known condition for the gravitational collapse. This condition is also expressed, using the density contrast $`\delta _{\mathrm{hc}}`$ at horizon crossing carr , as

$$\delta _{\mathrm{hc}}\begin{array}{c}>\hfill \\ \hfill \end{array}w.$$
(9)
This means that fluctuations having density contrast above $`\frac{1}{3}`$ at the horizon crossing can collapse to form PBH at radiation dominated era.

We need modification of Eq.(9), taking account of the effects of the QCD phase transition. In order to proceed quantitative discussions, we introduce the quantity $`f`$ and modify the above condition by

$$\delta _{hc}\begin{array}{c}>\hfill \\ \hfill \end{array}w(1f),$$
(10)
$$f=\frac{S_2^3S_1^3}{S_{\mathrm{coll}}^3},$$
(11)
where $`S_2`$ and $`S_1`$ are the sizes of initially expanding fluctuation at the beginning and the end of the phase transition, and $`S_{coll}`$ is the size at turn around cardall . This quantity $`f`$ works for softening the equation of state $`w`$ and takes the value, $`0\begin{array}{c}<\hfill \\ \hfill \end{array}f1\left(\frac{S_1}{S_{coll}}\right)^3`$. When $`f`$ is the minimum value, $`f=0`$, the fluctuation is not affected by the QCD phase transition at all, and Eq.(10) turns out to be the simplest case of Eq.(9). When $`f`$ is the maximum value, $`f=1\frac{S_1}{S_{\mathrm{coll}}}`$, the fluctuation has been affected the most by the phase transition because the fluctuation starts collapsing early enough so that the overdense region includes the mixed phase of quark-gluon plasma and hadron gas. In the latter case the system does not feel any effective pressure response. $`S_2`$ and $`S_1`$ are calculated from the energy density of the background and the energy contrast of the fluctuation when the fluctuation crosses the particle horizon. We solve the flat Friedmann equation for the background

$$\left(\frac{da}{dt}\right)^2=\frac{8\pi G}{3}\overline{\rho }a^2,$$
(12)
and the closed Friedmann equation for the fluctuation

$`\left({\displaystyle \frac{dS}{d\tau }}\right)^2`$ $`=`$ $`{\displaystyle \frac{8\pi G}{3}}\rho S^2k,`$ (13)
$`=`$ $`{\displaystyle \frac{8\pi G}{3}}\overline{\rho }_hR_h^{3(1+w)}\left({\displaystyle \frac{1+\delta }{S^{1+3w}}}{\displaystyle \frac{\delta }{R_h^{1+3w}}}\right).`$ (14)
In these equations, we assume that the fluctuation has the top hat profile $`\rho _h=\overline{\rho }_h(1+\delta )`$, where $`\delta `$ means the density contrast at horizon crossing. We normalize the density evolution and fix the gauge by setting $`\tau _h=t_h`$, $`S_h=R_h`$, and $`(dS/d\tau )_h=(dR/dt)_h`$ when the fluctuation crosses the horizon.

We show the quantity $`w(1f)`$ as the function of $`\delta `$ in Fig.1, from which we can show the effect of QCD phase transition on the PBH formation. Here, $`x\frac{\overline{\rho }_h}{\rho _1}`$, $`\overline{\rho }_h`$ is the mean energy density when the fluctuation crosses the horizon, and $`\rho _1`$ is the mean energy density above which the universe is in pure quark-gluon plasma phase. This variable $`x`$ indicates when the fluctuation under consideration crosses the particle horizon.

In order to connect the physics of the QCD phase transition with the relativistic number of degrees of freedom, we introduce effective background degrees of freedom,$`g_{\mathrm{eff}}=g_{\mathrm{bg}}+\mathrm{\Delta }g`$, where $`g_{\mathrm{bg}}14.25`$ ($`\gamma `$, $`e^\pm `$, $`\mu ^\pm `$, three kinds of neutrinos in the standard case), and $`\mathrm{\Delta }g`$ is for the extra-component at the QCD phase transition epoch as to be discussed in the next section. The numbers of degrees of freedom of the hadron phase and quark-gluon phase are respectively given by, $`g_\mathrm{h}=g_{\mathrm{eff}}+3`$ (pions), and $`g_{\mathrm{qg}}=g_{\mathrm{eff}}+37`$ (21 for quarks and 16 for gluons). We thus obtain the relation between the parameter $`x`$ and the number of effective degrees of freedom $`g_{\mathrm{eff}}`$ for horizon mass scale $`M`$,

$$x=\frac{\overline{\rho }_\mathrm{h}}{\rho _1}=\frac{3g_{\mathrm{eff}}+145}{153.75}\left(\frac{M}{0.87M_{}}\right)^2.$$
(15)
### 3.2 Present Day PBH Density

We consider the significance of the PBHs formed in the QCD phase transition in this sub-section. Present cosmological density parameter of PBHs formed in the QCD phase transition is represented by

$$\mathrm{\Omega }_{\mathrm{PBH}}h^2=4.8\times 10^6g(T)\epsilon (T)\left(\frac{T_0}{2.73\mathrm{K}}\right)^3\left(\frac{T}{100\mathrm{M}\mathrm{e}\mathrm{V}}\right),$$
(16)
where $`h`$ is the Hubble parameter in units of 100 km/s/Mpc, $`g(T)`$ is the relativistic degrees of freedom, and $`\epsilon (T)`$ is the fraction of the radiation energy density which is converted into black holes at temperature T. $`\epsilon (T)`$ is defined by

$$\epsilon (T)=_{\delta _a}^{\delta _b}F(\delta ,T)𝑑\delta ,$$
(17)
where $`F(\delta ,T)`$ is the probability function of a horizon volume fluctuation to have overdensity parameter $`\delta `$ green

$$F(\delta ,T)=\frac{1}{\sqrt{2\pi }\sigma (M)}\mathrm{exp}\left(\frac{\delta ^2}{2\sigma ^2(M)}\right),$$
(18)
$$\sigma (M)=9.5\times 10^5\left(\frac{M}{10^{22}M_{}}\right)^{(1n)/4}.$$
(19)
In Eq. (19) $`n`$ is the spectral index of primordial density fluctuations. We consider the fluctuation which has overdensity larger than $`\delta _a`$ \[see Eq. (17)\] and can collapse into black holes, so that it satisfies Eq.(10) for a given $`x`$ (See Fig.1). It is to be noted that even a small fraction $`\epsilon `$ can result in the significant amount of cosmological energy density at present. From Eq.(15) we can estimate the mass of the PBH and the variance $`\sigma `$ for a given $`x`$ and n. We can also calculate the efficiency $`\epsilon `$ and $`\mathrm{\Omega }_{\mathrm{PBH}}`$ using Fig.1 and Eqs.(15)-(19).

## 4 Results and Discussions

If the universe is modeled to have a new class of extra-energy component , it leads to increase relativistic degrees of freedom, $`g(T)`$. In the neutrino-degenerate universe models orito , additional degrees of freedom are written as

$$\mathrm{\Delta }g=\underset{\alpha }{}\left(\frac{T_{\gamma _\alpha }}{T_\gamma }\right)^4\left[\frac{30}{7}\left(\frac{\xi _\alpha }{\pi }\right)^2+\frac{15}{7}\left(\frac{\xi _\alpha }{\pi }\right)^4\right],$$
(20)
where $`\alpha `$’s correspond to $`e`$-,$`\mu `$\- and $`\tau `$-neutrino species, and $`\xi `$ is the neutrino chemical potential divided by the neutrino temperature, $`\xi _\alpha \mu _\alpha /T_\alpha `$. We note that slightly non-zero chemical potential is favored in recent BBN analysis with better goodness of fit to the recent data of CMB anisotropies orito , which constrains $`\mathrm{\Delta }g\begin{array}{c}<\hfill \\ \hfill \end{array}4.72`$.

Another class of extra-energy component appears in quintessential inflationary model ratra ; steinhardt ; bean ; yahiro

$$\mathrm{\Delta }g=g_\mathrm{Q}=g_\mathrm{B}\frac{\rho _\mathrm{Q}}{\rho _\mathrm{B}},$$
(21)
where $`\rho _B`$ is the background photon energy density, $`\rho _B=\rho _{\gamma 0}(1+z)^4(g_0/g(z))^{1/3}`$, and $`\rho _\mathrm{Q}`$ is the energy density of quintessence field,$`\rho _\mathrm{Q}=\dot{Q}_{\mathrm{QCD}}^2/2+V(Q_{\mathrm{QCD}})`$. $`Q_{\mathrm{QCD}}`$ and $`\dot{Q}_{\mathrm{QCD}}`$ are the quintessence scalar field value and its time derivative at the QCD phase transition. $`\mathrm{\Delta }g`$ is constrained to be $`\begin{array}{c}<\hfill \\ \hfill \end{array}0.2`$ so as to satisfy the BBN and CMB analyses yahiro .

In a recent theory of brane world cosmology shiromizu ; mukoyama ; binetruy ; ida , completely a new class of cosmic energy, called dark radiation, emerges from extended Friedman equation. Its extra-component is expressed by

$$\mathrm{\Delta }g=g_{\mathrm{DR}}=g_\mathrm{B}\frac{\rho _{\mathrm{DR}}}{\rho _\mathrm{B}}\text{}$$
(22)
where $`\rho _{\mathrm{DR}}`$ is the dark-radiation term, $`\rho _{\mathrm{DR}}=\frac{3\mu }{8\pi G}(1+z)^4`$, and $`\mu `$ is a constant which comes from the electric Coulomb part of the five-dimensional Weyl tensor shiromizu . We note that the dark radiation can be negative depending on the sign of $`\mu `$. This is in remarkable contrast to Eqs.(20) and (21) which are always positive. The BBN and CMB constraints ichiki  on $`\mathrm{\Delta }g`$ in the brane world cosmology is $`0.47\begin{array}{c}<\hfill \\ \hfill \end{array}\mathrm{\Delta }g\begin{array}{c}<\hfill \\ \hfill \end{array}0.12`$ (at the $`2\sigma `$ C.L.). Note that only the BBN constraint allows $`4.65\begin{array}{c}<\hfill \\ \hfill \end{array}\mathrm{\Delta }g`$.

We show the calculated results for $`g_{\mathrm{eff}}=9.60,14.25,`$ and $`20.00`$ in the Figs.2 and 3. $`g_{\mathrm{eff}}=9.60`$ corresponds to $`\rho _{\mathrm{extra}}/\rho _\mathrm{B}=0.27`$ just after the QCD phase transition, which is the lowest value deduced from only the BBN constraint in brane world cosmology ichiki . $`g_{\mathrm{eff}}=14.25`$ is for the standard case, and $`g_{\mathrm{eff}}=20.00`$ corresponds to $`\rho _{\mathrm{extra}}/\rho _\mathrm{B}=0.33`$ ,which is a likely case in the quintessential inflationary scenario yahiro . Refer to ref. yahiro  for more critical discussions of the observational constraints on $`\rho _{\mathrm{extra}}/\rho _\mathrm{B}`$ in quintessence scalar fields.

The key results are summarized as follows. Fine tuned Gaussian blue spectra fluctuation is needed with spectral index $`n1.354\pm 0.005`$, $`1.377\pm 0.005`$, $`1.395\pm 0.005`$ in the cases of $`g_{\mathrm{eff}}=9.60`$ , $`14.25`$, and $`20.00`$ respectively, in order to have significant PBHs energy density $`\mathrm{\Omega }_{\mathrm{PBH}}`$ at present, i.e. $`0.01\mathrm{\Omega }_{\mathrm{PBH}}1`$.

Typical mass scales of PBH are $`0.116M_{}`$, $`0.136M_{}`$, and $`0.159M_{}`$ for $`g_{\mathrm{eff}}=9.60,14.25`$ and $`20.00`$, respectively, where three mass scales refer to maximum $`\epsilon (T)`$’s. (Eq.(16) and Fig.2). The spectral indices as shown in Fig.3 are compatible with those inferred from the data of COBE observations, but larger than the best fit analysis of the combined different cosmological data sets wang . These indices are slightly larger than the values constrained from the evaporation of PBHs by Hawking radiation in much smaller mass scale green . Increasing the effective number of degrees of freedom $`g_{\mathrm{eff}}`$ causes the shorter duration of the QCD phase transition because the universal expansion obeys

$$\frac{a_2}{a_1}=\left(\frac{g_{\mathrm{qg}}}{g_\mathrm{h}}\right)^{1/3}=\left(\frac{g_{\mathrm{eff}}+37}{g_{\mathrm{eff}}+3}\right)^{1/3},$$
(23)
instead of Eq.(6). Accordingly, the duration of the mixed phase also becomes shorter, making less efficient PBH formation (Fig.3). The typical mass scale of the PBHs, however, increases with increasing $`g_{\mathrm{eff}}`$ (Fig.2). This is because the fluctuations that are most effectively influenced by the QCD phase transition enter the horizon at later time with increasing number of degrees of freedom.

## 5 Conclusion

We studied the formation mechanism of PBHs during the QCD phase transition, being motivated by the cosmological interest in MACHOs as a dark matter and also new classes of cosmic extra-energy components for the degenerate neutrinos, dark energy, and dark radiation. In the present paper we take account of the effects of these extra-components by means of parameterizing their effect as an increase or decrease in effective relativistic degrees of freedom. We conclude that the PBH formation during QCD phase transition becomes more efficient with an negative extra-component because of the increase of the duration of the QCD phase transition. We also found that in such a case the typical mass scale of PBH becomes smaller. These results suggest larger probability of finding more PBHs that have typically sub-solar mass $`M0.1M_{}`$ if the dark radiation exists as allowed in the brane world cosmology.


text:
# Bounds on isocurvature perturbations from CMB and LSS data

## Abstract

We obtain very stringent bounds on the possible cold dark matter, baryon and neutrino isocurvature contributions to the primordial fluctuations in the Universe, using recent cosmic microwave background and large scale structure data. In particular, we include the measured temperature and polarization power spectra from WMAP and ACBAR, as well as the matter power spectrum from the 2dF galaxy redshift survey. Neglecting the possible effects of spatial curvature, tensor perturbations and reionization, we perform a Bayesian likelihood analysis with nine free parameters, and find that the amplitude of the isocurvature component cannot be larger than about 31% for the cold dark matter mode, 91% for the baryon mode, 76% for the neutrino density mode, and 60% for the neutrino velocity mode, at 2-$`\sigma `$, for uncorrelated models. On the other hand, for correlated adiabatic and isocurvature components, the fraction could be slightly larger. However, the cross-correlation coefficient is strongly constrained, and maximally correlated/anticorrelated models are disfavored. This puts strong bounds on the curvaton model, independently of the bounds on non-Gaussianity.

Introduction. Thanks to the tremendous developments in observational cosmology during the last few years, it is possible to speak today of a Standard Model of Cosmology, whose parameters are known within systematic errors of just a few percent. Moreover, the recent measurements of both temperature and polarization anisotropies in the cosmic microwave background (CMB) has opened the possibility to test not only the basic paradigm for the origin of structure, namely inflation, but also the precise nature of the primordial fluctuations that gave rise to the CMB anisotropies and the density perturbations responsible for the large scale structure (LSS) of the Universe.

The simplest realizations of the inflationary paradigm predict an approximately scale invariant spectrum of adiabatic and Gaussian curvature fluctuations, whose amplitude remains constant outside the horizon, and therefore allows cosmologists to probe the physics of inflation through observations of the CMB anisotropies and the LSS matter distribution. However, this is by no means the only possibility. Multiple-field inflation predicts that, together with the adiabatic component, there should also be an entropy or isocurvature perturbation Linde:1985yf ; Polarski:1994rz ; Gordon:2000hv , associated with fluctuations in number density between different components of the plasma before decoupling, with a possible statistical correlation between the adiabatic and isocurvature modes Langlois:1999dw . Baryon and cold dark matter (CDM) isocurvature perturbations were proposed long ago Efstathiou:1986  as an alternative to adiabatic perturbations. Recently, two other modes, neutrino isocurvature density and velocity perturbations, have been added to the list Rebhan:1994zw . Moreover, it is well known that entropy perturbations seed curvature perturbations outside the horizon Polarski:1994rz ; Gordon:2000hv , so it is possible that a significant component of the observed adiabatic mode could be strongly correlated with an isocurvature mode. Such models are generically called curvaton models Lyth:2001nq ; Lyth:2002my , and are now widely studied as an alternative to the standard paradigm. Furthermore, isocurvature modes typically induce non-Gaussian signatures in the spectrum of primordial perturbations.

In this Letter we present very stringent bounds on the various isocurvature components, coming from the temperature power spectrum and temperature-polarization cross-correlation recently measured by the WMAP satellite WMAP ; from the small-scale temperature anisotropy probed by ACBAR ACBAR ; and from the matter power spectrum measured by the 2-degree-Field Galaxy Redshift Survey (2dFGRS) 2dFGRS . We do not use the data from Lyman-$`\alpha `$ forests, since they are based on non-linear simulations carried under the assumption of adiabaticity. We will not assume any specific model of inflation, or any particular mechanism to generate the perturbations (late decays, phase transitions, cosmic defects, etc.), and thus will allow all five modes – adiabatic (AD), baryon isocurvature (BI), CDM isocurvature (CDI), neutrino isocurvature density (NID) and neutrino isocurvature velocity (NIV) – to be correlated (or not) among each other, and to have arbitrary tilts. However, we will only consider the mixing of the adiabatic mode and one of the isocurvature modes at a time. This choice has the advantage of restricting the number of free parameters, and takes into account the fact that most of the proposed mechanisms for the generation of isocurvature perturbations lead to only one mode. The first bounds on isocurvature perturbations assumed uncorrelated modes Stompor:1995py , but recently also correlated ones were considered Trotta:2001yw ; Amendola:2001ni ; Gordon:2002gv ; Valiviita:2003ty .

The present analysis neglects the possible effects of spatial curvature, tensor perturbations and reionization. Therefore, each model is described by nine parameters: the cosmological constant $`\mathrm{\Omega }_\mathrm{\Lambda }`$, the baryon density $`\omega _\mathrm{B}=\mathrm{\Omega }_\mathrm{B}h^2`$, the cold dark matter density $`\omega _{\mathrm{cdm}}=\mathrm{\Omega }_{\mathrm{cdm}}h^2`$, the overall normalisation $`A`$, the isocurvature mode relative amplitude $`\alpha `$ and correlation $`\beta `$, the adiabatic and isocurvature tilts ($`n_{\mathrm{ad}}`$, $`n_{\mathrm{iso}}`$), and finally a free bias $`b`$ associated to the 2dF power spectrum. We generate a 5-dimensional grid of models ($`A`$, $`\alpha `$, $`\beta `$, and $`b`$ are not discretized) and perform of Bayesian analysis in the full 9-dimensional parameter space. At each grid point, we store some $`C_l`$ values in the range $`0<l<1800`$ and some $`P(k)`$ values in the range probed by the 2dF data. The likelihood of each model is then computed using the software or the detailed information provided on the experimental websites, using 1398 points from WMAP, 11 points from ACBAR and 32 points from the 2dFGRS. For parameter values which do not coincide with grid points, our code first performs a cubic interpolation of each power spectrum, accurate to better than one percent, and then computes the likelihood of the corresponding model. From the limitation of our grid, we impose the flat prior $`n_{\mathrm{iso}}>0.6`$ (as preferred by inflation). The other grid ranges are wide enough in order not to affect our results.

For the theoretical analysis, we will use the notation and some of the approximations of Ref. Amendola:2001ni . For instance, the power spectra of adiabatic and isocurvature perturbations, as well as their cross-correlation, are parametrized with three amplitudes and two spectral indices,

$`\mathrm{\Delta }_{}^2(k)`$ $``$ $`{\displaystyle \frac{k^3}{2\pi ^2}}^2=𝒜^2\left({\displaystyle \frac{k}{k_0}}\right)^{n_{\mathrm{ad}}1},`$
$`\mathrm{\Delta }_𝒮^2(k)`$ $``$ $`{\displaystyle \frac{k^3}{2\pi ^2}}𝒮^2=^2\left({\displaystyle \frac{k}{k_0}}\right)^{n_{\mathrm{iso}}1},`$ (1)
$`\mathrm{\Delta }_𝒮^2(k)`$ $``$ $`{\displaystyle \frac{k^3}{2\pi ^2}}𝒮=𝒜\mathrm{cos}\mathrm{\Delta }\left({\displaystyle \frac{k}{k_0}}\right)^{(n_{\mathrm{ad}}+n_{\mathrm{iso}})/21}.`$
where $`k_0`$ is an arbitrary pivot scale. We also assume that the correlation coefficient $`\mathrm{cos}\mathrm{\Delta }`$ is scale-independent (Note that in Ref. Valiviita:2003ty  this assumption was relaxed). In order to evaluate the temperature and polarization anisotropies, one has to calculate the radiation transfer functions for adiabatic and isocurvature perturbations and compute the total angular power spectrum as Amendola:2001ni

$$C_l=C_l^{\mathrm{ad}}+B^2C_l^{\mathrm{iso}}+2B\mathrm{cos}\mathrm{\Delta }C_l^{\mathrm{corr}},$$
(2)
where $`B`$ is the entropy to curvature perturbation ratio during radiation domination, $`B=𝒮/`$. We will use here a slightly different notation, used before by other groups Langlois:1999dw ; Stompor:1995py , where

$$C_l=(1\alpha )C_l^{\mathrm{ad}}+\alpha C_l^{\mathrm{iso}}+2\beta \sqrt{\alpha (1\alpha )}C_l^{\mathrm{corr}}.$$
(3)
The two notations are related by

$$\alpha =B^2/(1+B^2),\beta =\mathrm{cos}\mathrm{\Delta }.$$
(4)
This notation has the advantage that the full parameter space of $`(\alpha ,2\beta \sqrt{\alpha (1\alpha )})`$ is contained within a circle of radius $`1/2`$. The North and South rims correspond to fully correlated ($`\beta =+1`$) and fully anticorrelated ($`\beta =1`$) perturbations, with the equator corresponding to uncorrelated perturbations ($`\beta =0`$). The East and West correspond to purely isocurvature and purely adiabatic perturbations, respectively. Any other point within the circle is a particular admixture of adiabatic and isocurvature modes.

In order to compute the $`C_l`$ coefficients of the temperature and polarization power spectra, as well as the matter spectra $`P(k)`$, we have used a CMB code developed by one of us (A.R.) which coincides, within 2% errors, with the values provided by CMBFAST for AD and CDI modes, and also includes the neutrino isocurvature modes as well as the cross-correlated power spectra. Note that the code defines the tilt of each power spectrum with respect to a pivot scale $`k_0`$ corresponding the present value of the Hubble radius, while CMBFAST uses $`k_0=0.05`$ Mpc<sup>-1</sup>: so, the comparison of our results with those of Refs. WMAP  for the CDI mixed model is not straightforward.

Results. We now describe the different bounds, summarized in Table I. For each specific mode, the probability distribution for $`\alpha `$ (uncorrelated case) and the likelihood contours in the $`(\alpha ,\beta )`$ plane (correlated case) are shown on Fig. 1. The best-fitting parameter set for each model is given in Table II.

CDM isocurvature. Assuming no correlation between the adiabatic and CDI modes, we find an upper bound $`\alpha <0.31`$ at 95% c.l.. The deviation from a pure adiabatic model does not improve the goodness-of-fit, since the minimum $`\chi ^2`$ value goes from 1478.8 to 1478.3, while the number of degrees of freedom decreases from 1435 to 1433. The situation does not change significantly when we include a possible correlation: the minimum $`\chi ^2`$ is still around 1478.0, and the individual 2-$`\sigma `$ bounds on the coefficients read $`\alpha <0.47`$ and $`0.31<2\beta \sqrt{\alpha (1\alpha )}<0.31`$ at 95% c.l.. Most of the constraints on this model come from the WMAP TT power spectrum. For comparison, we repeated our analysis replacing WMAP and ACBAR by the Wang et al. Wang:2002rt  CMB data compilation, which includes all the pre-WMAP temperature data. In that case, the results exhibit a wide parameter degeneracy (as indicated by previous studies Trotta:2001yw ; Amendola:2001ni ), and a large fraction of anti-correlated isocurvature modes cannot be excluded, up to $`(\alpha ,\beta )=(0.9,1)`$, provided one allows for a very large baryon fraction. Therefore, we conclude that the WMAP TT data is very powerful in constraining the isocurvature fraction. On the other hand, we checked explicitly that the effect of the WMAP TE power spectrum is not very strong with respect to that of TT.

In the curvaton scenario, the case in which the CDM is created before the curvaton decay while the curvature perturbations are small, corresponding to $`(\alpha ,\beta )=(0.9,1)`$ in our notation (3), is completely excluded, as already emphasized in Ref. Gordon:2002gv . The case in which the CDM is created by the decay of the curvaton leads to $`\beta =1`$; with such a prior, we obtain a sharp 2-$`\sigma `$ bound: $`\alpha <0.04`$ or, in the notation of Ref. Amendola:2001ni , $`B<0.2`$ (the authors of Ref. Gordon:2002gv  obtain a more restrictive bound $`B<0.43\mathrm{\Omega }_\mathrm{B}/\mathrm{\Omega }_\mathrm{M}0.1`$, presumably because they use the curvaton–motivated assumption $`n_{\mathrm{iso}}=n_{\mathrm{ad}}`$). We can rewrite this bound as a constrain on the fraction $`r=\mathrm{\Omega }_{\sigma ,\mathrm{decay}}`$ since, in these models, $`B=3(1r)/r`$. In our case, $`B<0.2`$ implies $`1r<0.0625`$.

Baryon isocurvature. The case of baryon isocurvature modes is qualitatively similar to that of CDI modes, since the spectra are simply rescaled by a factor $`\mathrm{\Omega }_\mathrm{B}^2/\mathrm{\Omega }_{\mathrm{cdm}}^2`$ ($`\mathrm{\Omega }_\mathrm{B}/\mathrm{\Omega }_{\mathrm{cdm}}`$) for the isocurvature power (cross-correlation) components: thus, significantly larger values of $`\alpha `$ will be allowed in the baryon case. Some approximate results for the BI modes could be deduced from the CDI results by an overall rescaling of the $`\alpha `$ parameter. However, we performed an exact analysis, and found the following bounds: $`\alpha <0.91`$ (uncorrelated case), or $`\alpha <0.95`$ and $`0.8<2\beta \sqrt{\alpha (1\alpha )}<1`$ (correlated case). In each case, the minimum $`\chi ^2`$ is, by definition, the same as for the CDI case. We provide the best-fit parameters in Table I, but for brevity we do not show this case in the figures.

In the curvaton scenario, the case in which the baryon number is created before the curvaton decay while the curvature perturbations are small, corresponding to $`(\alpha ,\beta )=(0.9,1)`$, is also excluded at several $`\sigma `$’s, as previously found by in Ref. Gordon:2002gv . The case in which the baryon number is created by the decay of the curvaton predicts $`\beta =1`$; we then find $`\alpha <0.5`$, or $`B<1`$.

Neutrino density isocurvature. The 2-$`\sigma `$ bound for the uncorrelated case is $`\alpha <0.76`$, while for the correlated adiabatic and neutrino mode we obtain $`\alpha <0.77`$ and $`0.30<2\beta \sqrt{\alpha (1\alpha )}<0.78`$. The best-fitting models for the two cases are still extremely close to the adiabatic model, leading to no significant improvement in the likelihood, $`\mathrm{\Delta }\chi ^2=0.6`$ vs. $`\mathrm{\Delta }\chi ^2=1.1`$, respectively. Note that with the pre-WMAP CMB data plus the 2dFGRS power spectrum, significantly larger fractions, up to $`(\alpha ,\beta )=(0.9,0.6)`$, of correlated NID modes were then allowed, but are now excluded with great confidence.

The authors of Ref. Lyth:2002my  discuss an interesting mechanism under which the curvaton could generate some fully correlated or anticorrelated NID modes, through inhomogeneities in the neutrino/antineutrino asymmetry parameter. However, our bounds for these cases are very restrictive, $`\alpha <0.18`$ (correlated), or $`\alpha <0.02`$ (anticorrelated). In the notation of Ref. Amendola:2001ni , this is equivalent to $`B<0.47`$ or $`B<0.14`$, respectively.

Neutrino velocity isocurvature. Again, the presence of such a mode is not significantly favored: in the uncorrelated case, the best-fitting model is still the pure adiabatic one ($`\alpha =0`$), while in the correlated case the $`\chi ^2`$ improvement is only $`\mathrm{\Delta }\chi ^2=1.3`$. The impact of WMAP on these bounds is spectacular. Using only the pre-WMAP CMB data compilation and the 2dFGRS power spectrum, we find that half of the parameter space (with $`0<\alpha <1`$ and $`0<\beta <1`$) was allowed until recently (at the expense of an unnaturally high baryon fraction and scalar tilt).

Conclusions. Using the recent measurements of temperature and polarization anisotropies in the CMB by WMAP, as well as the matter power spectrum measured by 2dFGRS, we obtained very stringent bounds on a possible isocurvature component in the primordial spectrum of density and velocity fluctuations. We have considered both correlated and uncorrelated adiabatic and isocurvature modes, and put strong constraints on the curvaton scenario of primordial perturbations.


text:
# 1 Introduction

## 1 Introduction

One of the most relevant applications of quantum groups in physics is the construction of deformed spacetime symmetries that generalize classical Poincaré kinematics beyond Lie algebras, such as the well known $`\kappa `$-Poincaré  and the quantum null-plane (or light-cone) Poincaré  algebras. For all these cases, the deformation parameter has been interpreted as a fundamental scale which may be related with the Planck length. In fact, these results can be seen as different attempts to develop new approaches to physics at the Planck scale, an idea that was early presented in . A further physical development of the $`\kappa `$-Poincaré algebra has led to the so called doubly special relativity (DSR) theories  that analyse the fundamental role assigned to the deformation parameter/Planck length as an observer-independent length scale to be considered together with the usual observer-independent velocity scale $`c`$, in such a manner that Lorentz invariance is preserved .

From a dual quantum group perspective, when the quantum spacetime coordinates $`\widehat{x}^\mu `$ conjugated to the $`\kappa `$-Poincaré momentum-space $`P_\mu `$ (translations) are considered, the non-commutative $`\kappa `$-Minkowski spacetime arises . Some field theories on such a space have been proposed (see  and references therein) and its role in DSR theories has been analysed . More general non-commutative Minkowskian spacetimes can be expressed by means of the following Lie algebra commutation rules :

$$[\widehat{x}^\mu ,\widehat{x}^\nu ]=\frac{1}{\kappa }(a^\mu \widehat{x}^\nu a^\nu \widehat{x}^\mu ),$$
(1)
where $`a^\mu `$ is a constant four-vector in the Minkowskian space.

In the context of $`\kappa `$-deformations, which are understood as quantum algebras with a dimensionful deformation parameter related with the Planck length, Poincaré symmetry should be taken only as a first stage that should be embedded in some way within more general structures such as deformed conformal or AdS/dS symmetries, that is, quantum $`so(4,2)`$/$`so(5,1)`$ algebras. Thus, it is natural to think that a non-commutative Minkowskian space of the form (1) could also be either embedded or generalized. In this respect, by considering the simplest quantum deformation of the Weyl–Poincaré algebra (isometries plus dilations), $`U_\tau (𝒲𝒫)`$ , a new DSR proposal has been presented in . Such a quantum algebra arises as a Hopf subalgebra of a ‘mass-like’ quantum deformation $`U_\tau (so(4,2))`$ of the conformal algebra of the $`(3+1)`$D Minkowskian space.

The aim of this letter is to analyse the first-order (in both the deformation parameter and non-commutative coordinates) quantum group dual to $`U_\tau (so(4,2))`$, to construct the complete (all orders) Hopf algebra dual to $`U_\tau (𝒲𝒫)`$ and, afterwards, to extract some physical implications of the associated non-commutative Minkowskian spacetime.

In the next section we identify the deformation $`U_\tau (so(4,2))`$, formerly obtained in a conformal basis, with a $`(4+1)`$D quantum AdS algebra at both algebra and dual group levels. By using the Hopf subalgebra spanned by the deformed Poincaré and dilation generators we compute in section 3 the associated dual quantum group by making use of the quantum $``$-matrix. The last section is devoted to derive the physical consequences conveyed by the resulting non-commutative Minlowskian spacetime which is covariant under quantum group transformations and does preserve space isotropy, although its Lorentz invariance is lost. Moreover, this new non-commutative spacetime generalizes $`\kappa `$-Minkowski space since it is defined through Lie algebra commutation rules whose structure constants are the quantum group entries associated to the Lorentz sector.

## 2 Quantum AdS algebra

Let us consider the quantum deformation  of the conformal algebra of the $`(3+1)`$D Minkowskian spacetime, $`U_\tau (so(4,2))U_\tau (𝒞^{3+1})`$, which is spanned by the generators of rotations $`J_i`$, time and space translations $`P_\mu `$, boosts $`K_i`$, conformal transformations $`C_\mu `$ and dilations $`D`$. Hereafter we assume $`c=\mathrm{}=1`$ ($`\omega =1`$ in ), sum over repeated indices, Latin indices $`i,j,k=1,2,3`$, and Greek indices $`\mu ,\nu =0,1,2,3`$. The non-vanishing deformed commutation rules and coproduct for $`U_\tau (𝒞^{3+1})`$ are given by

$$\begin{array}{ccc}[J_i,J_j]=\epsilon _{ijk}J_k,\hfill & [J_i,K_j]=\epsilon _{ijk}K_k,\hfill & [J_i,P_j]=\epsilon _{ijk}P_k,\hfill \\ [K_i,K_j]=\epsilon _{ijk}J_k,\hfill & [K_i,P_0]=\mathrm{e}^{\tau P_0}P_i,\hfill & [D,P_i]=P_i,\hfill \\ [K_i,P_i]=\frac{\mathrm{e}^{\tau P_0}1}{\tau },\hfill & [D,P_0]=\frac{1\mathrm{e}^{\tau P_0}}{\tau },\hfill & \end{array}$$
(2)
$$\begin{array}{ccc}[J_i,C_j]=\epsilon _{ijk}C_k,\hfill & [D,C_i]=C_i,\hfill & [D,C_0]=C_0+\tau D^2,\hfill \\ [P_0,C_0]=2D,\hfill & [K_i,C_0]=C_i,\hfill & [K_i,C_i]=C_0\tau D^2,\hfill \\ \multicolumn{3}{c}{[C_0,C_i]=\tau (DC_i+C_iD),[P_0,C_i]=\mathrm{e}^{\tau P_0}K_i+K_i\mathrm{e}^{\tau P_0},}\\ \multicolumn{3}{c}{[P_i,C_j]=2(\delta _{ij}D\epsilon _{ijk}J_k),[C_0,P_i]=2K_i+\tau (DP_i+P_iD),}\end{array}$$
(3)
$$\begin{array}{c}\mathrm{\Delta }(P_0)=1P_0+P_01,\mathrm{\Delta }(P_i)=1P_i+P_i\mathrm{e}^{\tau P_0},\hfill \\ \mathrm{\Delta }(J_i)=1J_i+J_i1,\mathrm{\Delta }(D)=1D+D\mathrm{e}^{\tau P_0},\hfill \\ \mathrm{\Delta }(K_i)=1K_i+K_i1\tau D\mathrm{e}^{\tau P_0}P_i,\mathrm{\Delta }(C_0)=1C_0+C_0\mathrm{e}^{\tau P_0},\hfill \\ \mathrm{\Delta }(C_i)=1C_i+C_i\mathrm{e}^{\tau P_0}+2\tau D\mathrm{e}^{\tau P_0}K_i\tau ^2(D^2+D)\mathrm{e}^{2\tau P_0}P_i.\hfill \end{array}$$

The deformation parameter $`\tau `$ will be identified with the Planck length: $`\tau L_p`$ .

Some properties of $`U_\tau (so(4,2))`$ can be unveiled by studying its Lie bialgebra structure, that is, the first-order relations in the deformation parameter, generators and dual coordinates. If we write the deformed coproduct $`\mathrm{\Delta }`$ as formal power series in $`\tau `$,

$$\mathrm{\Delta }=\underset{k=0}{\overset{\mathrm{}}{}}\mathrm{\Delta }_{(k)}=\underset{k=0}{\overset{\mathrm{}}{}}\tau ^k\delta _{(k)},$$
(4)
the cocommutator $`\delta `$ is given by the skewsymmetric part of the first-order deformation,

$$\delta =\delta _{(1)}\sigma \delta _{(1)},$$
(5)
where $`\sigma (ab)=ba`$. In our case, from (2) we find that

$$\begin{array}{c}\delta (P_0)=0,\delta (P_i)=\tau P_iP_0,\hfill \\ \delta (J_i)=0,\delta (D)=\tau DP_0,\hfill \\ \delta (K_i)=\tau DP_i,\delta (C_0)=\tau C_0P_0,\hfill \\ \delta (C_i)=\tau C_iP_0+2\tau DK_i,\hfill \end{array}$$
(6)
where $``$ denotes the skewsymmetric tensor product. Next, Lie bialgebra duality  leads to the dual commutation rules in the form

$$\delta (Y_i)=f_i^{jk}Y_jY_k[\widehat{y}^j,\widehat{y}^k]=f_i^{jk}\widehat{y}^i,$$
(7)
where $`Y_i`$ is a generic generator and $`\widehat{y}^i`$ its associated dual quantum group coordinate fulfilling $`\widehat{y}^i|Y_j=\delta _j^i`$. Therefore if we denote by $`\{\widehat{x}^\mu ,\widehat{\theta }^i,\widehat{\xi }^i,\widehat{d},\widehat{c}^\mu \}`$ the dual non-commutative coordinates of the generators $`\{P_\mu ,J_i,K_i,D,C_\mu \}`$, respectively, we obtain from (6) the following non-vanishing first-order quantum group commutation rules:

$$\begin{array}{ccc}[\widehat{x}^0,\widehat{x}^i]=\tau \widehat{x}^i,\hfill & [\widehat{x}^0,\widehat{d}]=\tau \widehat{d},\hfill & [\widehat{x}^0,\widehat{c}^\mu ]=\tau \widehat{c}^\mu ,\hfill \\ [\widehat{d},\widehat{x}^i]=\tau \widehat{\xi }^i,\hfill & [\widehat{d},\widehat{\xi }^i]=2\tau \widehat{c}^i.\hfill & \end{array}$$
(8)
The non-commutative Minkowskian spacetime is then characterized by

$$[\widehat{x}^0,\widehat{x}^i]=\tau \widehat{x}^i,[\widehat{x}^i,\widehat{x}^j]=0,$$
(9)
which coincides with the usual $`\kappa `$-Minkowski space (1) with $`a^\mu =(1,0,0,0)`$, provided that $`\tau =1/\kappa `$. Nevertheless, in the next section we shall compute the full (all orders) dual quantum group to $`U_\tau (𝒲𝒫)`$, and the associated non-commutative spacetime will generalize the first-order relations (9).

We stress that all the above expressions can be rewritten in terms of deformed symmetries of the $`(4+1)`$D AdS spacetime, $`AdS^{4+1}`$. Let $`L_{AB}`$ $`(A<B)`$ and $`T_A`$ ($`A,B=0,1\mathrm{},4`$) be the Lorentz and translations undeformed generators obeying

$$\begin{array}{c}[L_{AB},L_{CD}]=\eta _{AC}L_{BD}\eta _{AD}L_{BC}\eta _{BC}L_{AD}+\eta _{BD}L_{AC},\hfill \\ [L_{AB},T_C]=\eta _{AC}T_B\eta _{BC}T_A,[T_A,T_B]=\frac{1}{R^2}L_{AB},\hfill \end{array}$$
(10)
such that $`\eta =(\eta _{AB})=\mathrm{diag}(1,1,1,1,1)`$ is the Lorentz metric associated to $`so(4,1)`$, $`L_{0B}`$ are the four boosts in $`AdS^{4+1}`$ and $`R`$ is the AdS radius related with the cosmological constant by $`\mathrm{\Lambda }=6/R^2`$. Then the following change of basis ($`i=1,2,3`$):

$$\begin{array}{ccc}T_0=\frac{1}{2R}(C_0+P_0),\hfill & T_1=\frac{1}{R}D,\hfill & T_{i+1}=\frac{1}{2R}(C_i+P_i),\hfill \\ L_{01}=\frac{1}{2}(C_0P_0),\hfill & L_{0,i+1}=K_i,\hfill & L_{1,i+1}=\frac{1}{2}(C_iP_i),\hfill \\ L_{23}=J_3,\hfill & L_{24}=J_2,\hfill & L_{34}=J_1,\hfill \end{array}$$
(11)
connects $`𝒞^{3+1}`$ with $`AdS^{4+1}`$ and can be taken in the deformed case as a way to identify (2)–(2) as the quantum deformation $`U_\tau (so(4,2))U_\tau (AdS^{4+1})`$. The dual Lorentz $`\widehat{l}^{AB}`$ and spacetime $`\widehat{t}^A`$ quantum AdS-coordinates can also be written in terms of the conformal ones as

$$\begin{array}{ccc}\widehat{t}^0=R(\widehat{c}^0+\widehat{x}^0),\hfill & \widehat{t}^1=R\widehat{d},\hfill & \widehat{t}^{i+1}=R(\widehat{c}^i+\widehat{x}^i),\hfill \\ \widehat{l}^{01}=\widehat{c}^0\widehat{x}^0,\hfill & \widehat{l}^{0,i+1}=\widehat{\xi }^i,\hfill & \widehat{l}^{1,i+1}=\widehat{c}^i\widehat{x}^i,\hfill \\ \widehat{l}^{23}=\widehat{\theta }^3,\hfill & \widehat{l}^{24}=\widehat{\theta }^2,\hfill & \widehat{l}^{34}=\widehat{\theta }^1.\hfill \end{array}$$
(12)
Hence the (first-order) non-vanishing commutation rules for the non-commutative $`AdS^{4+1}`$ spacetime turn out to be

$$[\widehat{t}^0,\widehat{t}^1]=\tau R\widehat{t}^1,[\widehat{t}^0,\widehat{t}^{i+1}]=\tau R^2\widehat{l}^{1,i+1},[\widehat{t}^1,\widehat{t}^{i+1}]=\tau R^2\widehat{l}^{0,i+1},$$
(13)
which involve both the boost $`\widehat{l}^{0,i+1}`$ and the rotation $`\widehat{l}^{1,i+1}`$ quantum coordinates. A Lie bialgebra contraction analysis  shows that the contraction $`R\mathrm{}`$ from $`U_\tau (AdS^{4+1})`$ and its dual to a $`(4+1)`$D quantum Poincaré algebra/group is well defined whenever the deformation parameter is transformed as $`\tau \tau R^2`$.

Therefore, the maps (11) and (12) can be used to express the same quantum deformation of $`so(4,2)`$ within two physically different frameworks: $`U_\tau (𝒞^{3+1})U_\tau (AdS^{4+1})`$. In fact, such a quantum group relationship might further be applied in order to analyse the role that quantum deformations of $`so(4,2)`$ could play in relation with the “AdS-CFT correspondence” that relates local QFT on $`AdS^{(d1)+1}`$ with a conformal QFT on the (compactified) Minkowskian spacetime $`𝒞^{(d2)+1}`$  (in our case up to $`d=5`$). We also remark that a more general (three-parameter) quantum deformation of $`o(3,2)`$ can be found in , where the connection between the corresponding quantum $`𝒞^{2+1}`$ and $`AdS^{3+1}`$ algebras is explicitly described.

## 3 Quantum Weyl–Poincaré group

The classical $`r`$-matrix associated to $`U_\tau (so(4,2))`$ reads

$$\begin{array}{c}r=\tau DP_0\tau R^2T_1T_0+\tau RT_1L_{01},\hfill \end{array}$$
(14)
which satisfies the classical Yang-Baxter equation . Therefore, $`U_\tau (so(4,2))`$ is a triangular (or twisting) quantum deformation, different to the Drinfeld–Jimbo type, which is supported by the Hopf subalgebra spanned by $`\{D,P_0\}`$. The universal $`𝒯`$-matrix for the latter can be written as

$$𝒯=\mathrm{e}^{\widehat{d}D}\mathrm{e}^{\widehat{x}^0P_0},$$
(15)
while the $``$-matrix reads

$$=\mathrm{exp}(\tau P_0D)\mathrm{exp}(\tau DP_0).$$
(16)
Since this element is also a universal $``$-matrix for both $`U_\tau (𝒲𝒫)U_\tau (so(4,2))`$ , the corresponding dual quantum groups can be deduced explicitly by applying the FRT procedure . This requires a matrix representation $`R`$ for (16) as well as to choose a matrix element $`T`$ of the quantum group with non-commutative entries. However, the consideration of the complete $`U_\tau (so(4,2))`$ structure (in both conformal and AdS bases) precludes a clear identification of the non-commutative spacetime coordinates as these would appear as arguments of functions that also depend on many other coordinates. In this respect see, for instance,  for the construction of a quantum AdS space from a $`q`$-$`SO(3,2)`$ of Drinfeld–Jimbo type.

Since we are mainly interested in the structure and physical consequences of the associated non-commutative spacetime coordinates (dual to the translation generators), we shall consider here the FRT construction for the Weyl–Poincaré Hopf subalgebra in the conformal basis.

A deformed matrix representation for the defining relations of $`U_\tau (𝒲𝒫)`$ (2) can be obtained from the $`6\times 6`$ matrix representation of $`AdS^{4+1}`$; namely,

$$\begin{array}{c}P_0=\frac{\tau }{2}(e_{00}e_{01}+e_{10}e_{11})e_{02}e_{12}+e_{20}e_{21},\hfill \\ P_i=e_{0,i+2}+e_{1,i+2}+e_{i+2,0}e_{i+2,1},D=e_{01}+e_{10},\hfill \\ J_i=\epsilon _{ijk}e_{j+2,k+2},K_i=e_{2,i+2}+e_{i+2,2},\hfill \end{array}$$
(17)
where $`e_{ab}`$ ($`a,b=0,\mathrm{},5`$) is the matrix with entries $`\delta _{ab}`$. We construct the quantum group element $`T`$ in such a representation by considering the following matrix product, which is consistent with the exponential form of the universal $`𝒯`$-matrix (15) for the carrier subalgebra $`\{D,P_0\}`$:

$$\begin{array}{cc}T\hfill & =\mathrm{e}^{\widehat{d}D}\mathrm{e}^{\widehat{x}^0P_0}\mathrm{e}^{\widehat{x}^1P_1}\mathrm{e}^{\widehat{x}^2P_2}\mathrm{e}^{\widehat{x}^3P_3}\mathrm{e}^{\widehat{\theta }^1J_1}\mathrm{e}^{\widehat{\theta }^2J_2}\mathrm{e}^{\widehat{\theta }^3J_3}\mathrm{e}^{\widehat{\xi }^1K_1}\mathrm{e}^{\widehat{\xi }^2K_2}\mathrm{e}^{\widehat{\xi }^3K_3}\hfill \\ & =\left(\begin{array}{cccccc}\widehat{\alpha }_+& \widehat{\beta }_{}& \widehat{\gamma }_0& \widehat{\gamma }_1& \widehat{\gamma }_2& \widehat{\gamma }_3\\ \widehat{\beta }_+& \widehat{\alpha }_{}& \widehat{\gamma }_0& \widehat{\gamma }_1& \widehat{\gamma }_2& \widehat{\gamma }_3\\ \widehat{x}^0& \widehat{x}^0& \widehat{\mathrm{\Lambda }}_0^0& \widehat{\mathrm{\Lambda }}_1^0& \widehat{\mathrm{\Lambda }}_2^0& \widehat{\mathrm{\Lambda }}_3^0\\ \widehat{x}^1& \widehat{x}^1& \widehat{\mathrm{\Lambda }}_0^1& \widehat{\mathrm{\Lambda }}_1^1& \widehat{\mathrm{\Lambda }}_2^1& \widehat{\mathrm{\Lambda }}_3^1\\ \widehat{x}^2& \widehat{x}^2& \widehat{\mathrm{\Lambda }}_0^2& \widehat{\mathrm{\Lambda }}_1^2& \widehat{\mathrm{\Lambda }}_2^2& \widehat{\mathrm{\Lambda }}_3^2\\ \widehat{x}^3& \widehat{x}^3& \widehat{\mathrm{\Lambda }}_0^3& \widehat{\mathrm{\Lambda }}_1^3& \widehat{\mathrm{\Lambda }}_2^3& \widehat{\mathrm{\Lambda }}_3^3\end{array}\right),\hfill \end{array}$$
(18)
where the non-commutative entries are the quantum Minkowskian coordinates $`\widehat{x}^\mu `$ and

$$\begin{array}{c}\widehat{\alpha }_\pm =\mathrm{cosh}\widehat{d}\pm \frac{1}{2}\mathrm{e}^{\widehat{d}}(\widehat{x}_\mu \widehat{x}^\mu +\tau \widehat{x}^0),\widehat{\gamma }_\nu =\mathrm{e}^{\widehat{d}}\widehat{x}_\mu \widehat{\mathrm{\Lambda }}_\nu ^\mu ,\hfill \\ \widehat{\beta }_\pm =\mathrm{sinh}\widehat{d}\pm \frac{1}{2}\mathrm{e}^{\widehat{d}}(\widehat{x}_\mu \widehat{x}^\mu +\tau \widehat{x}^0),\widehat{\mathrm{\Lambda }}_\nu ^\mu =\widehat{\mathrm{\Lambda }}_\nu ^\mu (\theta ^i,\xi ^i),\hfill \\ \widehat{\mathrm{\Lambda }}_\nu ^\mu \widehat{\mathrm{\Lambda }}_\sigma ^\rho g^{\nu \sigma }=g^{\mu \rho },\widehat{x}_\mu =g_{\mu \nu }\widehat{x}^\nu ,(g^{\mu \rho })=\mathrm{diag}(1,1,1,1).\hfill \end{array}$$
(19)
Note that quantum rotation and boost coordinates are jointly expressed through the formal Lorentz entries $`\widehat{\mathrm{\Lambda }}_\nu ^\mu `$.

The representation (17) gives rise to a quantum $`R`$-matrix (16) with dimension $`36\times 36`$. Since $`P_0^3`$ vanishes, $`R`$ reads

$$\begin{array}{c}R=(\mathrm{𝟏}\mathrm{𝟏}+\tau P_0D+\frac{1}{2}\tau ^2P_0^2D^2)(\mathrm{𝟏}\mathrm{𝟏}\tau DP_0+\frac{1}{2}\tau ^2D^2P_0^2),\hfill \end{array}$$
(20)
where $`\mathrm{𝟏}`$ is the $`6\times 6`$ unit matrix. Next in pursuing the FRT program we impose that

$$RT_1T_2=T_2T_1R,$$
(21)
where $`T_1=T\mathrm{𝟏}`$ and $`T_2=\mathrm{𝟏}T`$. This matrix equation provides the commutation rules among all the entries in (18), which by taking into account (19) can then be reduced to

$$\begin{array}{c}[\widehat{d},\widehat{\mathrm{\Lambda }}_\nu ^\mu ]=0,[\widehat{x}^\alpha ,\widehat{\mathrm{\Lambda }}_\nu ^\mu ]=0,[\widehat{\mathrm{\Lambda }}_\beta ^\alpha ,\widehat{\mathrm{\Lambda }}_\nu ^\mu ]=0,\hfill \\ [\widehat{d},\widehat{x}^\mu ]=\tau \left(\delta _0^\mu \mathrm{e}^{\widehat{d}}\widehat{\mathrm{\Lambda }}_0^\mu \right),[\widehat{x}^\mu ,\widehat{x}^\nu ]=\tau \left(\widehat{\mathrm{\Lambda }}_0^\nu \widehat{x}^\mu \widehat{\mathrm{\Lambda }}_0^\mu \widehat{x}^\nu \right),\hfill \end{array}$$
(22)
where the quantum Lorentz entries $`\widehat{\mathrm{\Lambda }}_0^\mu `$ are given by

$$\begin{array}{c}\widehat{\mathrm{\Lambda }}_0^0=\mathrm{cosh}\widehat{\xi }^1\mathrm{cosh}\widehat{\xi }^2\mathrm{cosh}\widehat{\xi }^3,\widehat{\mathrm{\Lambda }}_0^2=\mathrm{sinh}\widehat{\xi }^2\mathrm{cosh}\widehat{\xi }^3,\hfill \\ \widehat{\mathrm{\Lambda }}_0^1=\mathrm{sinh}\widehat{\xi }^1\mathrm{cosh}\widehat{\xi }^2\mathrm{cosh}\widehat{\xi }^3,\widehat{\mathrm{\Lambda }}_0^3=\mathrm{sinh}\widehat{\xi }^3.\hfill \end{array}$$
(23)
The coproduct for all the entries in $`T`$ is just $`\mathrm{\Delta }(T)=T\dot{}T`$. By using again (19) the coproduct for $`\{\widehat{d},\widehat{x}^\mu ,\widehat{\mathrm{\Lambda }}_\nu ^\mu \}`$ can consistently be found:

$$\mathrm{\Delta }(\widehat{d})=\widehat{d}1+1\widehat{d},\mathrm{\Delta }(\widehat{x}^\mu )=\widehat{x}^\mu \mathrm{e}^{\widehat{d}}+\widehat{\mathrm{\Lambda }}_\eta ^\mu \widehat{x}^\eta ,\mathrm{\Delta }(\widehat{\mathrm{\Lambda }}_\nu ^\mu )=\widehat{\mathrm{\Lambda }}_\eta ^\mu \widehat{\mathrm{\Lambda }}_\nu ^\eta ,$$
(24)
which is a homomorphism of (22). Thus the expressions (22)–(24) together with the counit $`ϵ(T)=\mathrm{𝟏}`$ and antipode $`S(T)=T^1`$ determine the Hopf algebra structure of the quantum Weyl–Poincaré group dual to $`U_\tau (𝒲𝒫)`$, which is the restriction $`\widehat{c}^\mu 0`$ of that dual to $`U_\tau (𝒞^{3+1})`$.

We remark that the commutation relations (8) (with $`\widehat{c}^\mu 0`$) can be recovered from (22) by only taking the first-order in all the quantum coordinates (notice that in this case, $`\widehat{\mathrm{\Lambda }}_0^01`$ and $`\widehat{\mathrm{\Lambda }}_0^i\widehat{\xi }^i`$).

Recall that the FRT approach was also used in the construction of the null-plane quantum Poincaré group . However, as $`\kappa `$-Poincaré has no universal $``$-matrix, the associated quantum group was obtained  through a direct quantization of the semiclassical Poisson–Lie algebra coming from the $`\kappa `$-Poincaré classical $`r`$-matrix.

## 4 A new non-commutative Minkowskian spacetime

Now we focus our attention on some structural physical consequences of the new non-commutative spacetime that comes out from (22)

$$[\widehat{x}^\mu ,\widehat{x}^\nu ]=\tau \left(\widehat{\mathrm{\Lambda }}_0^\nu (\widehat{\xi })\widehat{x}^\mu \widehat{\mathrm{\Lambda }}_0^\mu (\widehat{\xi })\widehat{x}^\nu \right),$$
(25)
which can be seen as a generalization of (1) through $`a^\mu \widehat{\mathrm{\Lambda }}_0^\mu (\widehat{\xi })`$.

Firstly, we stress that since $`\widehat{\mathrm{\Lambda }}_0^\mu `$ (23) only depend on the quantum boost parameters and the quantum rotation coordiantes $`\widehat{\theta }^i`$ do not play any role in the spacetime non-commutativity, the isotropy of the space is thus preserved. Furthermore, by taking into account the commutation rules (22), $`\widehat{\mathrm{\Lambda }}_0^\mu `$ can be considered to play the role of the structure constants within the quantum space (25). In fact, the quantum boost coordinates $`\widehat{\xi }^i`$ can be regarded as scalars (usual commutative parameters) within the quantum Weyl–Poincaré group. From this viewpoint, relations (25) would define a Lie algebraic non-commutative spacetime of the type (1). However, this situation changes in the full quantum conformal group since, as shown in (8), $`\widehat{\xi }^i`$ and $`\widehat{\mathrm{\Lambda }}_0^\mu `$ no longer commute with the dilation parameter $`\widehat{d}`$.

Secondly, relations (25) show that different observers in relative motion with respect to quantum group transformations have a different perception of the spacetime non-commutativity, i.e., Lorentz invariance is lost. Nevertheless, we remark that, in this context, covariance under quantum group transformations is ensured by construction. Explicitly, in the commutative case the $`T`$-matrix (18) is just a matrix representation of the transformation group of the spacetime, and the coproduct (24) represents the multiplication of two different elements of the group. A similar interpretation holds in the quantum group case, for which (24) provides the transformation law for the non-commutative spacetime coordinates that can be rewritten as

$$\widehat{x}^{\prime \prime \mu }=\widehat{x}^\mu \mathrm{e}^{\widehat{d}^{}}+\widehat{\mathrm{\Lambda }}_\eta ^\mu \widehat{x}^\eta ,$$
(26)
where the tensor product notation has been replaced by two different copies of the non-commutative coordinates ($`\widehat{x}1\widehat{x}`$, $`1\widehat{x}\widehat{x}^{}`$). The fact that the spacetime (25) is quantum group covariant is a direct consequence of the Hopf algebra structure which implies that

$$[\widehat{x}^{\prime \prime \mu },\widehat{x}^{\prime \prime \nu }]=\tau \left(\widehat{\mathrm{\Lambda }}_{0}^{\prime \prime \nu }(\widehat{\xi }^{\prime \prime })\widehat{x}^{\prime \prime \mu }\widehat{\mathrm{\Lambda }}_{0}^{\prime \prime \mu }(\widehat{\xi }^{\prime \prime })\widehat{x}^{\prime \prime \mu }\right),$$
(27)
where the new Lorentz entries are also given by (24):

$$\widehat{\mathrm{\Lambda }}_\nu ^{\prime \prime \mu }(\widehat{\xi }^{\prime \prime })=\widehat{\mathrm{\Lambda }}_\eta ^\mu (\widehat{\xi })\widehat{\mathrm{\Lambda }}_\nu ^\eta (\widehat{\xi }^{}).$$
(28)
Therefore, if we assume that two “observers” are actually related through a quantum group transformation (26), they will be “affected” by different structure constants for the spacetime commutation rule (25), yet the latter is manifestly quantum group covariant.

In order to illustrate these results, let us consider the $`(1+1)`$D case where the Lorentz sector is expressed in terms of a single quantum boost parameter $`\widehat{\xi }\widehat{\xi }^1`$ as

$$(\widehat{\mathrm{\Lambda }}_\nu ^\mu )=\left(\begin{array}{cc}\mathrm{cosh}\widehat{\xi }& \mathrm{sinh}\widehat{\xi }\\ \mathrm{sinh}\widehat{\xi }& \mathrm{cosh}\widehat{\xi }\end{array}\right).$$
(29)
The transformation (28) shows directly the additivity of the quantum boost parameter (along the same direction):

$$\widehat{\mathrm{\Lambda }}_0^0(\widehat{\xi }^{\prime \prime })=\mathrm{cosh}\widehat{\xi }^{\prime \prime }=\mathrm{\Delta }(\widehat{\mathrm{\Lambda }}_0^0)=\mathrm{cosh}\widehat{\xi }\mathrm{cosh}\widehat{\xi }+\mathrm{sinh}\widehat{\xi }\mathrm{sinh}\widehat{\xi }=\mathrm{cosh}(\widehat{\xi }+\widehat{\xi }^{}),$$
(30)
and similarly for the remaining $`\widehat{\mathrm{\Lambda }}_\nu ^\mu `$. The non-commutative $`(1+1)`$D spacetime reads

$$[\widehat{x}^1,\widehat{x}^0]=\tau (\widehat{x}^1\mathrm{cosh}\widehat{\xi }\widehat{x}^0\mathrm{sinh}\widehat{\xi }),$$
(31)
which implies the following uncertainty relation:

$$\delta \widehat{x}^1\delta \widehat{x}^0\frac{|\tau |}{2}\left|\widehat{x}^1\mathrm{cosh}\widehat{\xi }\widehat{x}^0\mathrm{sinh}\widehat{\xi }\right|,$$
(32)
where $`\delta `$ denotes the root-mean-square deviation and $`\widehat{x}^1`$, $`\widehat{x}^0`$ are the expectation values of the space and time operators.

To end with, we also stress that if the following new space variables $`\widehat{X}^i`$ in the $`(3+1)`$D spacetime (25) are considered

$$\widehat{x}^0\widehat{x}^0,\widehat{x}^i\widehat{X}^i=\widehat{x}^i\widehat{\mathrm{\Lambda }}_0^0\widehat{x}^0\widehat{\mathrm{\Lambda }}_0^i,$$
(33)
the transformed commutation rules for the quantum spacetime are given by

$$[\widehat{X}^i,\widehat{x}^0]=\tau \widehat{\mathrm{\Lambda }}_0^0(\widehat{\xi })\widehat{X}^i,[\widehat{X}^i,\widehat{X}^j]=0,$$
(34)
which, in turn, can be interpreted as a generalization of the $`\kappa `$-Minkowski space (9) with a “variable” Planck length $`\tau ^{}=\tau \widehat{\mathrm{\Lambda }}_0^0(\widehat{\xi })`$ that does depend on all the quantum boost parameters (in the $`(1+1)`$D case, this yields $`\tau ^{}=\tau \mathrm{cosh}\widehat{\xi }`$). This result is a direct consequence of imposing a larger quantum group symmetry than Poincaré. Moreover, if the quantum conformal transformations and parameters are taken into account and the corresponding quantum group is constructed, then $`\widehat{\mathrm{\Lambda }}_0^0`$ becomes a non-central operator in such a manner that (34) (and also (25)) defines a quadratic non-commutative spacetime. This suggests that a further study of non-Lie spacetime algebras derived from conformal or AdS quantum symmetries could be meaningful.

## Acknowledgements

This work was partially supported by MCyT and JCyL, Spain (Projects BFM2000-1055 and BU04/03), and by INFN-CICyT (Italy-Spain).


text:
# ELECTRON SPECTROSCOPY AND DENSITY-FUNCTIONAL STUDY OF “FERRIC WHEEL” MOLECULES

## 1 Introduction

A family of ring-form metal-organic complexes of iron  has attracted an appreciable interest due to their natural beauty and high symmetry, favourable for building theoretical models. Waldmann *et al.*  analyzed the data of magnetic susceptibility measurements, torque magnetometry and inelastic neutron scattering, yielding a satisfactory mapping onto the spin Hamiltonian

$$H=J\left(\underset{i=1}{\overset{5}{}}𝐒_i𝐒_{i+1}+𝐒_6𝐒_1\right)+(\text{anisotropy term})+(\text{Zeeman term}).$$

with $`J`$ 18 – 20 K (depending on sample and method) for {Li$``$Fe6\[N(CH2CH2O)3\]6}Cl, the system of our present study. The ground state was found to be antiferromagnetic; the charge state of iron in such materials is routinely referred to as Fe(III), that implies individual spins $`S`$=5/2 in the above equation. While there is recently a consensus reached in interpreting magnetic bulk measurements in terms of the Heisenberg spin model , the microscopic information on the electronic subsystem is much less known. We undertook a number of X-ray spectroscopy measurements, of which we report now the photoelectron valence band spectrum and the Fe $`L_3`$ X-ray emission spectrum. These results are compared with, and discussed on the basis of, first-principles electronic structure calculations carried out in the framework of the density-functional theory (DFT). This gives an additional insight in the site-resolved magnetization, chemical bonding, and energetics of magnetic transitions in “ferric wheels”.

## 2 X-ray photoelectron and emission spectra

The XPS measurements were performed using a PHI Model 5600ci MultiTechnique system and employing monochromatized Al $`K_\alpha `$ radiation. The pressure in the vacuum chamber during the measurements was below 5$``$10-9 mbar; the charge neutrality on the surface was achieved by a low energy electron flood gun. The energy resolution as determined at the Fermi level of a gold foil was 0.3–0.4 eV. Powder samples of {Li$``$Fe6\[N(CH2CH2O)3\]6}Cl, obtained by drying the crystals in vacuum and thus removing the CHCl3 molecules, were measured in a small gold crucible. The structure of the hexagonal unit cells is preserved upon drying, but the lattice parameters $`a`$ and $`b`$ are reduced by about 30% . The calibration of the XPS spectra was performed assuming two non–equivalent positions of C in the molecule and 0.8 eV difference between the corresponding C$`1s`$ peaks, as suggested by the similar surrounded C atoms in PTMG and PEI polymers (see Ref. ). With this procedure the maximum of the C$`1s`$ XPS spectrum was found at 286 eV. The XES measurements were performed at Beamline 8.0.1 at the Advanced Light Source of the Lawrence Berkeley National Laboratory. The spectra were taken employing the University of Tennessee at Knoxville soft X-ray fluorescence endstation . The Fe $`L_{3,2}`$ emission was measured with incident photon energies ranging between 702.2 and 738.7 eV and an energy resolution of about 0.8 eV. The spectra were calibrated using a pure Fe sample as reference. In this report only the spectrum corresponding to the Fe $`L_3`$ emission is listed.

## 3 Electronic structure calculations

The calculations of electronic structure from first-principles have been done within the DFT, using the Siesta method . The features of this method are an efficient construction of localized numerical atom-centered basis functions and the use of norm-conserving pseudopotentials. The independence on crystal symmetry makes the method particularly useful for structure optimizations and molecular dynamics. In the present case, however, because the calculations on such large system are quite time-consuming, we performed them so far only for nominal (fixed) structures.

“Ferric wheels” crystallize along with some amount of solvent molecules; due to the fact that intermolecular distances are large, we included in the present simulation only a single molecule of 140 atoms – without solvent, but including a chlorine atom (actually present in molecular crystal) as a counter-ion to lithium, for correct charge compensation. The molecule was treated in a box with dimensions 22$`\times `$22$`\times `$18 Å, on which the real-space grid of 180$`\times `$180$`\times `$150 divisions (corresponding to the cutoff energy of 180 Ry) was imposed for solving the Poisson equation by the fast Fourier transform. The basis set included double-$`\zeta `$ functions with polarization orbitals on O and Fe and double-$`\zeta `$ functions on all other atoms (according to the specifications used by the tight-binding community; see for details Ref.  and references therein).

The calculations have been performed using the generalized gradient approximation of Perdew, Burke and Ernzerhof . Although non-collinear magnetization density can be treated by Siesta, for a large system as the present one this slows down calculations considerably. As the ground state of our “ferric wheel” is believed to be antiferromagnetic (AFM), it is simulated as an alternating sequence of up and down spin moments on the ring. Other spin arrangements – fully ferromagnetic (FM), or with one or two spins inverted – have also been tried, and found stable. The energy relations between these solutions are discussed in the next section.

## 4 Results and discussion

The photoelectron spectrum of the valence band reveals separated features which can be easily attributed to O, N and C $`2s`$ states, and a roughly structureless peak around the binding energy of $``$5 eV, that can be tentatively attributed to Fe$`3d`$ states, hybridizing with the O$`2p`$ band (see Fig. 1). A comparison with electronic structure results confirms this assignment. The Fe $`L_3`$ X-ray emission spectrum probes occupied Fe$`3d4s`$ states; it reveals an overall shape in good agreement with calculated partial density of Fe$`3d4s`$ states. The latter turns out to be very similar irrespective of the actual mutual orientation of spins, FM or antiferromagnetic AFM, and exhibits in all cases a crystal-field splitting (of about 4 eV) into $`t_{2g}`$-like and $`e_g`$-like states in the majority-spin channel. The calculated partial DOS at the Fe site, along with some its neighbours, is shown in Fig. 2.

These results reveal a complicated pattern of hybridization between Fe, O and N atoms, a detailed discussion of which will be given elsewhere. One notes a pronounced Fe$`3d`$–O$`2p`$ chemical bonding, which gives rise to magnetic polarization in oxygen $`2p`$ shells. Moreover, more distant carbon and nitrogen atoms, whose $`2p`$ states are moreover quite separated in energy from the Fe$`3d`$, exhibit a small but not vanishing polarization.

It is noteworthy that the $`3d`$-shell of Fe, although strongly polarized, does not yet develop a spin configuration $`S`$=5/2, contrary to what is routinely assumed in the literature. Instead, the local magnetic moment is close to 4 $`\mu _\text{B}`$, in relative independence of its precise definition (choice of functions for the population analysis, etc.). While the majority-spin states are fully occupied, the minority-spin band still contains about one electron, because of the above mentioned Fe$`3d`$–O$`2p`$ hybridization. The presence of one minority-spin electron on the Fe site implies the Fe2+ configuration and not Fe3+ as would seem compatible with $`S`$=5/2. The peculiarity of the situation is that an extra majority-spin electron is delocalized over the organic fragment hosting the Fe atom. This recovers spin $`S`$=5/2 per Fe atom in the molecule, consistently with macroscopic measurements.

The partial DOS shown in Fig. 2 corresponds to some artificial broadening of discrete energy levels of the molecule, for better visibility. Such broadening is legitimate, as long as it remains small enough not to smear out the band gap and to maintain a clear separation between groups of energy levels split in the ligand field. Actually, an artificial broadening is a useful tool for speeding up the convergence of calculation, that (due to the presence of many nearly degenerate levels near the Fermi energy) is otherwise quite instable even at mixing parameters of about 10-4, demanding for many thousands of iterations. The problem is that such smearing does affect calculated total energies quite dramatically, to the point that a reliable comparison of spin-flip energetics, used to estimate exchange interactions of the order of tens of K, becomes impossible. A very useful technique in this relation is the fixed spin moment (FSM) scheme . In our case, imposing an (integer) spin moment per molecule fixes the number of electrons in both spin channels and thus removes the major reason of instability in the course of calculations. As a consequence, the broadening parameter can be safely reduced to the values which permit a reliable extrapolation to zero level width. The results conveniently converge for FSM values of 30 $`\mu _\text{B}`$ (FM case), 20 and 10 $`\mu _\text{B}`$ (one and two spins inverted, correspondingly); 0 (alternate-spin AFM case). The calculated total energy values are shown in Fig. 3.

Typically, comparison of total energies obtained in the FSM scheme needs to take into account the “Zeeman term” due to the Fermi energies – now possibly different in two spin channels – moving apart, as if in a fictitiously imposed magnetic field. In our case, however, no additional terms to the total energy must be included, because – as is seen in the right panel of Fig. 3 – there is a common energy gap in both spin channels throughout the whole range of FSM values we studied. A linear change of the total energy while inverting one and then two spins from the FM configuration implies the validity of the Heisenberg model, as we seemingly deal with “rigid” magnetic moments. An additional argumentation comes from the fact that the magnitudes of local magnetic moments always remain close (within several per cent) to 4 $`\mu _\text{B}`$, and the partial DOS on Fe sites remains largely unaffected by the actual magnetic ordering. Keeping this in mind, and assuming Heisenberg-model spin Hamiltonian as in Section 1 with the $`S`$ value of 5/2 (i.e., for the total spin which gets inverted), we arrive at the estimate for $`J`$ of around 80 K (over both 30$``$20 and 20$``$10 $`\mu _\text{B}`$ flips). This is qualitatively correct (i.e. indicates preferentially AFM coupling) and even of correct order of magnitude. However, two observations can be done. First, the “true” AFM configuration (with half of magnetic moments inverted on the ring) does not follow the linear trend (see Fig. 3) and lies actually higher in energy than the configuration with two spins inverted. The origin of this is not yet clear to us at the moment. From one side, the zero-FSM configuration is – technically – the most difficult to converge, so some numerical instability can still play a role. From the other side, the true AFM ground-state configuration is apparently not collinear, the fact which does not follow from the simplest (nearest-neighbours) version of the Heisenberg model and probably manifests its shortcomings. The second observation concerns the magnitude of exchange parameter $`J`$ and the fact that it is probably overestimated by a factor of $``$4 in our calculation. The origin of this lies most probably in on-site correlations, which, if treated accurately beyond the standard schemes of the DFT, would primarily affect localized Fe$`3d`$ states, shifting the bulk of occupied states downwards in energy, the bulk of unoccupied states upwards, expanding the energy gap, and – whatever scheme to use for estimating exchange parameters – substantially reducing their magnitude. This has been recently shown for another molecular magnet (Mn12) by Boukhvalov *et al.* . 111We note, that the LDA+$`U`$ formalism  is a possible scheme of choice for such a simulation. It may help to adjust the situation in a physically reasonable way, but does not necessarily help to make quantitative *predictions*.

Summarizing our analysis of the electronic structure of a Li-based “ferric wheel”, the combined use of spectroscopy techniques and first-principles calculations leads to the following conclusions: This system develops strong local magnetic moments on Fe sites, but their magnitude is close to 4 $`\mu _\text{B}`$ and not 5 $`\mu _\text{B}`$ as is often assumed. The value of 5 $`\mu _\text{B}`$ can still be attributed to a Fe atom *in a molecule*, with considerable part of this magnetization distributed over (mostly) oxygen and other atoms. Correspondingly, iron atoms are not ionized to +3, but instead acquire a configuration close to Fe2+, with a substantial covalent part in the Fe–O bonding. With respect to its magnetic interactions, this system can be mapped reasonably well onto the Heisenberg model; hence we deal with *rigid* magnetic moments which are nevertheless *delocalized* – an interesting counter-example to a common belief that the Heisenberg model primarily applies to localized spins.

## Acknowledgements

The authors thank the Deutsche Forschungsgemeinschaft for financial support (Priority Program “Molecular Magnetism”). A.V.P. acknowledges useful discussion with Jens Kortus and Jürgen Schnack. The samples for measurements and crystal structure data have been kindly provided by the group of Prof. Dr. R. W. Saalfrank from the Institute for Organic Chemistry of the University Erlangen-Nürnberg. The work in the Advanced Light Source at the Lawrence Berkeley National Laboratory was supported by the U.S. Department of Energy (Contract No. DE-AC03-76SF00098).