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# Gauge field theory in scale relativity

## 1 Introduction

In standard gauge field theory, the nature of the gauge transformations, of the gauge fields and of the conserved charges are not actually understood. They are mainly derived from experimental considerations. The group of gauge transformations does not act upon the space-time coordinates, as does the SU(2) spin rotation group or the Lorentz group, but in an “internal space”, the physical meaning of which is not specified. For a general gauge group G, the particle wave functions (represented by $`\psi _i`$ multiplets of Dirac bi-spinors) form a $`n`$-component vector in the internal space, and the gauge potentials $`A_\mu `$ (more generally $`W_\mu ^i`$) are fields in standard space-time defined only up to a gauge transformation.

The aim of the present article is to give physical meaning to the above cited different ingredients of the gauge phenomenology in the framework of scale relativity. It extends to non-Abelian gauge theory the results of previous works  devoted to the understanding of the simpler (Abelian) gauge invariant theory of electromagnetism.

In the theory of scale relativity, space-time is described as a non-differentiable “manifold”, which implies that its geometry is fractal , i.e., explicitly depending on the resolution scales . Therefore resolutions are not only a characteristic of the measurement apparatus, but acquire a universal status. They are considered as essential variables, inherent to the physical description and characterizing the “state of scale” of the reference system, in the same way as velocity characterizes its state of motion.

Now, one of the geometric consequences of the fractal character of space-time is that there is an infinity of fractal geodesics relating any couple of points of this fractal space-time. It is therefore assumed that the description of a quantum mechanical system could be reduced to the geometric properties of the set of fractal geodesics which corresponds to a given state of this system. In such an interpretation, we do not have to endow the “particles” with internal properties such as mass, spin or charge, since they are not considered as point masses which would follow the geodesics, but their internal properties are simply defined as geometric properties of the geodesics themselves.

Another consequence of the scale relativistic principles is that the internal fractal structures of the geodesic families are smoothed out at scales larger than some transition scale (which is reduced to the Einstein-de Broglie scale for a free particle), related to the Compton-length $`\lambda `$ of the particle under consideration, i.e., to its inertial mass . These structures, which are therefore only relevant in the quantum domain, appear at scales defined in a relative way. As an example, in the electromagnetic theory, only a ratio of scales $`\rho =\lambda /\epsilon `$ has a physical meaning. The relativity of scales, which is, in the scale relativity theory, the equivalent of the relativity of motion in Einstein’s special and general relativity, implies that a displacement of the “particle” in space-time is linked to a change of the scale of a given structure (of the fractal geodesics). Because the “scale-space” is assumed not to be absolute, the scale of this structure will not be the same at different locations of the bundle of geodesics representing the “particle”. It is this relative “scale-space” which, in scale relativity, is identified with the “internal space” of standard gauge theory, as we show below. In non-Abelian gauge theory, the scales of the internal fractal structures are characterized by a set of scale variables $`\eta _a(x,y,z,t)`$, generalizing the single variable $`\rho (x,y,z,t)`$ of electromagnetism.

After a reminder of the results previously obtained for electromagnetism (Section 2), we proceed (Section 3) with an extension of the concepts and methods thus obtained, and we apply them to a general analysis of the gauge formalism. This formalism is, in the new approach, related to the coupling between motion in space-time and transformations of scale variables occuring in the “internal” scale space (which is not directly observable). We are therefore able to identify gauge transformations with scale transformations of the internal “resolutions”, and the charges with the conservative quantities which find their origin in the symmetries of the scale-space. Moreover, we recover the expression for the covariant derivative of non-Abelian gauge theory which is therefore no longer postulated, but here derived from geometry and first principles. Section 4 is devoted to the conclusion.

## 2 Scale relativistic theory of electromagnetism: a reminder

### 2.1  Electromagnetic field and electric charges

Let us briefly recall the results previously obtained  in the case of a U(1) field (that describes, e.g., a scalar spinless charged particle in an electromagnetic field). At scales smaller than the Compton-length $`\lambda `$ of a particle (in rest frame), the geodesical curves (which constitute an infinite family identified with the “particle” itself in the scale relativity framework) are considered to have internal fractal structures. The scales of these structures are defined only in a relative way: namely, only a ratio of scales $`\varrho =\lambda /\epsilon `$ does have physical meaning.

Let us now consider a more general situation in which this scale ratio depends explicitly on the space-time coordinates, i.e., $`\varrho =\varrho (x,y,z,t)`$. We assume that the scale-space (to which it belongs) remains differentiable. Because the scale-space is considered to be non-absolute (this is another expression of the principle of the relativity of scales), we expect that the scale of a structure will change during a displacement of the particle in space-time. This is analogous to the situation already encountered in general relativity: namely, in a parallel displacement, a vector $`V^\mu `$ is subjected to an increase $`\delta V^\mu =\mathrm{\Gamma }_{\nu \rho }^\mu V^\nu dx^\rho `$ due to the geometric effects of curvature. Then one substracts this geometric increase from its total variation $`dV^\mu `$, in order to recover only the inertial part of the variation (see, e.g., , p. 315). This allows one to define the covariant derivative,

$$DV^\mu =dV^\mu \delta V^\mu .$$
(1)
The same kind of behavior is true in the scale relativity framework, but with an essential difference: while the effects of curvature affect only vectors, tensors, etc…, but not scalars, the effects of fractality begins with scalars, among which the “invariant” of length $`ds^2`$ itself.

Therefore, in a displacement of the electron we expect the appearance of a resolution change due to the fractal geometry (see Fig. 1), that reads

$$\delta \epsilon =\frac{1}{q}A_\mu \epsilon dx^\mu ,$$
(2)
i.e.,

$$\delta \mathrm{ln}\varrho =\frac{1}{q}A_\mu dx^\mu .$$
(3)
The introduction of the $`(1/q)`$ term in this definition is an important point for the electromagnetic case and also for its non-Abelian generalizations, and it must be emphasized from now. Indeed, as we shall see in what follows, the “field” $`A_\mu `$ will be identified with an electromagnetic potential. Let us take as an example a Coulomb electric potential, $`\phi =q/r`$. Since $`\mathrm{ln}\varrho `$ is dimensionless, we are led to divide the potential term by the “active” electric charge $`q`$, leaving a charge-independent purely geometric contribution.

Let us set

$$\chi =q\mathrm{ln}\varrho .$$
(4)
This leads to the appearance of a dilation field, according to the construction of a scale-covariant derivative,

$$D\chi =d\chi \delta \chi =d\chi A_\mu dx^\mu .$$
(5)
In terms of partial covariant derivative we finally obtain for the sum of the inertial term and of the geometric term:

$$_\mu \chi =D_\mu \chi +A_\mu .$$
(6)
Let us now consider the action $`S`$ for the electron. In the framework of a space-time theory based on a relativity principle, as it is the case here, it should be given directly by the space-time invariant $`s`$, i.e., $`dS=mcds`$. This relation ensures that the stationary action principle $`\delta 𝑑S=0`$ becomes identical with a geodesics (Fermat) principle $`\delta 𝑑s=0`$. Now the fractality of the geodesical curves to which the electron wave field is identified means that their proper length is here a function of the scale variable, so that $`S=S(\chi )`$, at scales smaller than $`\lambda `$.

Therefore its differential reads

$$dS=\frac{S}{\chi }d\chi =\frac{S}{\chi }(D\chi +A_\mu dx^\mu ),$$
(7)
so that we obtain

$$_\mu S=D_\mu S+\frac{S}{\chi }A_\mu .$$
(8)
This result provides us with a definition for the “passive” charge (on which the electromagnetic field acts) ,

$$\frac{e}{c}=\frac{S}{\chi }.$$
(9)
This is a second important point worth to be emphasized, since it will play an important role for the generalizations to non-Abelian gauge theories that follow in this paper. In the standard theory, the charge is set from experiment, then it is shown to be related to gauge transformations, while the gauge functions are considered to be arbitrary and devoid of physical meaning. In the scale relativity approach, the charges are built from the symmetries of the scale space. One indeed recognizes in Eq.(9) the standard expression that relates a conservative quantity to the symmetry of a fundamental variable (here, the internal relative resolution defined in the “scale-space”), following Noether’s theorem.

We have therefore now established from first principles the form of the action in the classical electromagnetic theory, in particular the form of the particle-field coupling term, which was up to now merely postulated (see e.g. ),

$$dS=mcds\frac{e}{c}A_\mu dx^\mu .$$
(10)
But this form has also a new geometric interpretation. It means that an increase of the length can now come from two contributions: the first is the usual variation due to the motion of the particle, and the second new geometric contribution is a length dilation of the internal fractal structure. In other words, the interaction of a charged particle and of an electromagnetic field is, in this framework, described in terms of an energy-momentum transfer between the motion (i.e., the “external” geometry in general relativity) and the internal geometry.

We are now able to write a geodesics equation minimizing the length-invariant (i.e., the proper time), which identifies with the least-action principle $`\delta 𝑑S=0`$ (see , p. 85). The variation of the above action yields the Lorentz equation of electrodynamics,

$$mc\frac{du_\alpha }{ds}=\frac{e}{c}F_{\alpha \mu }u^\mu ,$$
(11)
where $`F_{\alpha \mu }`$ is the electromagnetic tensor field: $`F_{\alpha \mu }=_\alpha A_\mu _\mu A_\alpha `$.
We also recover the standard form for the differential of the action in function of the coordinates, namely,

$$dS=(mcu_\mu +\frac{e}{c}A_\mu )dx^\mu .$$
(12)
### 2.2 Quantum electrodynamics

Let us conclude this reminder by a brief account of the generalization of this approach to quantum electrodynamics. In the scale relativistic quantum description , the four-velocity $`𝒱^\mu `$ that describes a scalar particle is now complex, so that its action is also a complex number and writes $`S=S(x^\mu ,𝒱^\mu ,\eta )`$. The wave function is defined from this action as

$$\psi =\mathrm{exp}\left(i\frac{S}{\mathrm{}}\right).$$
(13)
Therefore Eq.(12) takes the new form,

$$dS=mc𝒱_\mu dx^\mu \frac{e}{c}A_\mu dx^\mu .$$
(14)
The new relation between the wave function and the velocity reads

$$mc𝒱_\mu =i\mathrm{}D_\mu \mathrm{ln}\psi =i\mathrm{}_\mu \mathrm{ln}\psi \frac{e}{c}A_\mu ,$$
(15)
so that we finally recover the standard QED-covariant derivative as being nothing but the scale-covariant derivative previously introduced, but now acting on the wave function,

$$D_\mu =_\mu +i\frac{e}{\mathrm{}c}A_\mu .$$
(16)
### 2.3 Gauge invariance

Let us now consider another internal structure of the fractal geodesics (identified, in this approach, to the “particle”), that lies at a relative scale $`\epsilon ^{}=\rho ^{}\lambda `$. Equation (3) becomes

$$\delta \mathrm{ln}\rho ^{}=\frac{1}{q}A_\mu ^{}dx^\mu .$$
(17)
Let $`\phi `$ be the ratio between the scales $`\epsilon ^{}`$ and $`\epsilon `$. In the framework of Galilean scale relativity, this ratio is simply

$$\phi =\frac{\rho ^{}}{\rho }.$$
(18)
We therefore find

$$A_\mu ^{}=A_\mu +q_\mu \mathrm{ln}\phi .$$
(19)
In this approach a gauge transformation is identified with a scale transformation of the internal resolutions (in this case, a global dilation). Under such a transformation, the wave function of the particle becomes

$$\psi ^{}=\psi \mathrm{exp}\left(i\frac{eq}{\mathrm{}c}\mathrm{ln}\phi \right).$$
(20)
As a consequence, the full Lagrangian (particle + field-particle coupling) given by Eq. (14) remains invariant under a gauge transformation.

When $`q=e`$ (the electron charge), we have $`e^2=4\pi \alpha \mathrm{}c`$, where $`\alpha `$ is the “fine structure constant”, i.e., the electromagnetic coupling constant. The previous expression becomes

$$\psi ^{}=\psi \mathrm{exp}\left(i4\pi \alpha \mathrm{ln}\phi \right).$$
(21)
### 2.4 Mass-charge relation

It is worth recalling here, even if this will not be developed further in the present paper, that a log-Lorentzian special theory of scale relativity can also be constructed , in which Eq.(18) becomes

$$\mathrm{ln}\phi =\frac{\mathrm{ln}\rho ^{}\mathrm{ln}\rho }{1\mathrm{ln}\rho ^{}\mathrm{ln}\rho /IC^2}.$$
(22)
In this case the possible values of the scale ratios become limited, i.e., $`\mathrm{ln}\rho <IC,\rho `$. The constant $`IC`$ is naturally related to the Planck length-scale $`\lambda _{IP}=\sqrt{\mathrm{}G/c^3}`$, namely, $`IC=\mathrm{ln}(\lambda /\lambda _{IP})=\mathrm{ln}(m_{IP}/m)`$, where $`m_{IP}=\sqrt{\mathrm{}c/G}`$ is the Planck mass.

While Eq. (21) leads to no new result in the Galilean scale relativity framework, it implies interesting consequences in the Lorentzian scale relativity framework . Indeed, in this case $`\mathrm{ln}\phi `$ is limited, $`\mathrm{ln}\phi <IC`$, so that the charge is quantized in terms of a relation that reads (in a spin-like situation where the phase varies of $`4\pi `$)

$$\alpha IC=1.$$
(23)
In other words, one expects a relation between a particle mass-scale and a coupling constant of the form ,

$$m=m_{IP}\times e^{1/\alpha }.$$
(24)
However it would be premature to directly compare this relation to the experimental values of the electron mass and charge. Indeed, it involves a scale ratio that goes up to the Planck scale, while we now know that the low energy electric charge and the electromagnetic field are only large scale residuals of a more complicated electroweak theory, itself issued from a probable chromoelectroweak grand unified theory (GUT). We have suggested  that Eq. (24) applies to the electron mass using an effective coupling $`8\alpha /3`$, where $`\alpha `$ is the fine structure constant, and where the factor 3/8 originates from GUT . However, a complete solution must await a full generalization of the scale relativity approach to non-Abelian fields. This is precisely the aim of the present paper to set the bases for such a generalization.

Before generalizing the approach to non-Abelian gauge theories, let us conclude this reminder by noting that it shares some features with the Weyl-Dirac theory of electromagnetism , but with new and essential differences. Namely, the Weyl theory considers scale transformations of the line element, $`dsds^{}=\rho ds`$, but without specifying a fundamental geometric cause for this dilation. The variation of $`ds`$ should therefore exist at all scales, in contradiction with the observed invariance of the Compton-length of the electron (i.e., of its mass). In the scale relativity proposal, the change of the line element comes from the fractal geometry of space-time, and is therefore a consequence of the dilation of internal resolutions. The new mass-charge relations find their origin in this physical meaning given to the scale transformations. Moreover, the explicit effects of the dependence on resolutions occur only below the fractal-nonfractal transition, which is identified in rest frame with the Compton scale of the particle. This ensures the invariance of the electron mass in this theory.

## 3 Non-Abelian gauge fields

### 3.1 Scale relativistic description

#### 3.1.1 Introduction

Let us now generalize this description to an attempt of a geometric foundation on first principles of non-Abelian gauge theories. We consider that the internal fractal structures of the “particle” (i.e., of the family of geodesics of a non-differentiable space-time) are now described in terms of several scale variables $`\eta _{\alpha \beta \mathrm{}}(x,y,z,t)`$, that generalize the single resolution variable $`\epsilon `$, written for simplicity in $`\lambda `$ units. We assume that the various indices can be gathered into one common index: we therefore write the scale variables under the simplified form $`\eta _\alpha `$ ($`\alpha =0`$ to $`N`$). We still assume them to be differentiable. The precise definition of these variables will be specified in a forthcoming work. In the simplest case, $`\eta _\alpha =\epsilon _\alpha `$, where $`\epsilon _\alpha `$ is the resolution of the space-time coordinate $`X_\alpha `$ ($`\alpha =1`$ to $`4`$). However, more general situations can be considered (5-dimensional penta-velocities of the space-time-djinn , resolution tensor, etc…). In Sec. 4, we give a brief discussion of the simplest case, but we let this point open for more general cases, since our aim is mainly to relate in a general way the scale relativistic tool to the standard description of current gauge theories.

#### 3.1.2 General scale transformations

Let us now consider more general scale transformations. In the case of infinitesimal transformations, the transformation law on the $`\eta _\alpha `$ can be written in a linear way:

$$\eta _\alpha ^{}=\eta _\alpha +\delta \eta _\alpha =(\delta _{\alpha \beta }+\delta \theta _{\alpha \beta })\eta ^\beta ,$$
(25)
where $`\delta _{\alpha \beta }`$ is the Kronecker symbol, or equivalently,

$$\delta \eta _\alpha =\delta \theta _{\alpha \beta }\eta ^\beta .$$
(26)
Let us now assume that the $`\eta _\alpha `$’s are functions of the standard space-time coordinates. This leads us to generalize the scale-covariant derivative previously defined in the electromagnetic case as follows: the total variation of the resolution variables becomes the sum of the inertial one, described by the covariant derivative, and of the new geometric contribution, namely,

$$d\eta _\alpha =D\eta _\alpha +\eta ^\beta \delta \theta _{\alpha \beta }=D\eta _\alpha +\eta ^\beta W_{\alpha \beta }^\mu dx_\mu .$$
(27)
Recall that in the Abelian case, which corresponds to a unique global dilation, this expression can be simplified since $`d\eta /\eta =d\mathrm{ln}\eta =d\chi `$.

Therefore, in this new situation we are led to introduce gauge “fields” $`W_{\alpha \beta }^\mu `$ (more precisely, they will be identified with the gauge potentials) which are linked to the scale transformations as follows,

$$\delta \theta _{\alpha \beta }=W_{\alpha \beta }^\mu dx_\mu .$$
(28)
One should remain cautious about this expression and keep in mind that these fields find their origin in a covariant derivative process and are therefore not gradients (this is expressed by the use of a difference sign $`\delta \theta _{\alpha \beta }`$ instead of $`d\theta _{\alpha \beta }`$). It is also, once again, important to notice that the $`W_{\alpha \beta }^\mu `$’s introduced at this level of the analysis do not include charges. They are a function only of the space and time coordinates. This is a necessary choice because our method generates, as we shall see again, not only the fields but also the charges from (respectively) the scale transformations and the scale symmetries of the dynamical fractal space-time. Therefore, as already remarked in previous publications , when the scale variables become multiplets, the same is true of the charges. As we shall see in what follows, in the present approach it is at the level of the construction of the charges that the group generators will intervene.

Namely, after having defined the transformation law of the basic variables (the $`\eta _\alpha `$’s), we are now led to describe how various physical quantities transform under the $`\eta _\alpha `$ transformations. These new laws of transformation are expected to depend on the nature of the objects to transform (e.g., vectors, tensors, spinors, etc…), which implies to jump to group representations.

In the case where the particle is a spin 1/2 fermion, it has been shown that the relation between the velocity and the wave function reads

$$𝒱_\mu =i\lambda \psi ^1_\mu \psi ,$$
(29)
where $`𝒱_\mu `$ and $`\psi `$ are complex quaternions (which provides a bijective representation of Dirac bi-spinors). The constant $`\lambda =\mathrm{}/mc`$ is the Compton length of the particle. Recall that this relation leads to a demonstration of the Dirac equation as an integral of a free-motion-like geodesics equation .

However, bispinors are not yet a general enough description for fermions subjected to a general gauge field. Indeed, we consider here a generalized group of transformations (of which the nature will be discussed at the end of this paper), which therefore implies generalized charges. As a consequence of these new charges (that are explicitly defined herebelow), the very nature of the fermions is expected to become more complicated. Experiments have indeed shown that new degrees of freedom must be added in order to represent the weak isospin, hypercharge and color. In order to account in a general way for this more complicated description, we shall simply introduce multiplets $`\psi _k`$, where each component is a Dirac bi-spinor. In this case the multi-valued velocity becomes a biquaternionic matrix,

$$𝒱_{jk}^\mu =i\lambda \psi _j^1^\mu \psi _k.$$
(30)
Therefore the action becomes also a two-index quantity,

$$dS_{jk}=dS_{jk}(x^\mu ,𝒱_{jk}^\mu ,\eta _\alpha ).$$
(31)
In the absence of a field, it is now linked to the generalized velocity (and therefore to the wave function) by the relation,

$$^\mu S_{jk}=mc𝒱_{jk}^\mu =i\mathrm{}\psi _j^1^\mu \psi _k.$$
(32)
Now, in the presence of a field (i.e., here, when the second-order effects of the fractal geometry are included), using the complete expression for $`^\mu \eta _\alpha `$,

$$^\mu \eta _\alpha =D^\mu \eta _\alpha +W_{\alpha \beta }^\mu \eta ^\beta ,$$
(33)
we are led to write a relation that generalizes Eq. (7) to the non-Abelian case:

$$^\mu S_{jk}=\frac{S_{jk}}{\eta _\alpha }^\mu \eta _\alpha =\frac{S_{jk}}{\eta _\alpha }(D^\mu \eta _\alpha +W_{\alpha \beta }^\mu \eta ^\beta ).$$
(34)
Thus we obtain

$$^\mu S_{jk}=D^\mu S_{jk}+\eta ^\beta \frac{S_{jk}}{\eta _\alpha }W_{\alpha \beta }^\mu .$$
(35)
We are finally led to define a general group of scale transformations with generators

$$T^{\alpha \beta }=\eta ^\beta ^\alpha ,$$
(36)
(where we use the compact notation $`^\alpha =/\eta _\alpha `$), yielding generalized charges

$$\frac{\stackrel{~}{g}}{c}t_{jk}^{\alpha \beta }=\eta ^\beta \frac{S_{jk}}{\eta _\alpha }.$$
(37)
Since it must be linked by a unitarity condition (when it is applied on the wave functions, $`\psi \psi ^{}`$ must be conserved), this is a real special linear group SL(N,$`IR`$) having $`N^21`$ generators. Such a group is isomorphic to a SU(N) group of complex $`N\times N`$ matrices (see Sec. 4) .

We have therefore now reached an understanding from first principles, in terms of a geometric space-time description, of the nature of gauge transformations. Let us indeed recall the fundamental difference between the situation of transformations in the standard gauge theories with, e.g., Lorentz transformations. We know from the very beginning what Lorentz transformations are, namely, space-time rotations of the coordinates, i.e., in the case of an infinitesimal transformation, (i) $`dx^\alpha =(1+\omega _\beta ^\alpha )dx^\beta `$. Then, once this basic definition is given, one can consider the effect of these transformations on various physical quantities $`\psi `$. This involves the consideration of representations of the Lorentz group adapted to the nature of the physical object under consideration, i.e., (ii) $`\psi ^{}=(1+\frac{1}{2}\omega ^{\alpha \beta }\sigma _{\alpha \beta })\psi `$ (see, e.g., ). In the case of the standard theory of gauge transformations, there was up to now no equivalent of the basic defining transformation (i), and the gauge group was directly defined through its action on the various physical objects. It is precisely an equivalent of the defining transformation (i) that we propose in this paper.

#### 3.1.3 Rotations in scale-space

In order to enlight the meaning of the new definition we have obtained for the charges, we shall consider in the present section a sub-sample of the possible scale transformations on internal resolutions: namely, those that can be described in terms of rotations. They constitute the antisymmetric part of the gauge group. In this case the infinitesimal transformation is such that

$$\delta \theta _{\alpha \beta }=\delta \theta _{\beta \alpha }W_{\alpha \beta }^\mu =W_{\beta \alpha }^\mu .$$
(38)
Therefore, reversing the indices in Eq.(35), we may write

$$_\mu S_{jk}=D_\mu S_{jk}+\eta ^\alpha \frac{S_{jk}}{\eta _\beta }W_{\beta \alpha }^\mu .$$
(39)
Taking the half-sum of Eqs.(35) and (39) we finally obtain

$$_\mu S_{jk}=D_\mu S_{jk}+\frac{1}{2}\left(\eta ^\beta \frac{S_{jk}}{\eta _\alpha }\eta ^\alpha \frac{S_{jk}}{\eta _\beta }\right)W_{\alpha \beta }^\mu .$$
(40)
This leads to another definition of the charges,

$$\frac{\stackrel{~}{g}}{c}t_{jk}^{\alpha \beta }=\frac{S_{jk}}{\theta _{\alpha \beta }}=\frac{1}{2}\left(\eta ^\beta \frac{S_{jk}}{\eta _\alpha }\eta ^\alpha \frac{S_{jk}}{\eta _\beta }\right).$$
(41)
We recognize here the form of the definition of an angular momentum from the derivative of the action, i.e., of the conservative quantity that finds its origin in the isotropy of space; but the space under consideration here is the scale-space. Therefore the charges of the gauge fields are identified, in this interpretation, with “scale-angular momenta”.

The subgroup of transformations corresponding to these generalized charges is, in three dimensions, a SO(3) group related to a SU(2) group by the homomorphism which associates to two distinct 2$`\times `$2 unitary matrices of opposite sign the same rotation. We are therefore naturally led to define a “scale-spin”, which we propose to identify to the simplest non-Abelian charge in the present standard model: the weak isospin.

Coupling this SU(2) representation of the rotations in scale-space to the U(1) representation of the global scale dilations (that describes the electromagnetism process) analysed in Sec. 2, we are therefore able to give a physical meaning to the transformation group corresponding to the U(1)$`\times `$SU(2) representation of the standard electroweak theory.

#### 3.1.4 Simplified notation

For the developments to follow, we shall simplify the notation and use only one index $`a=(\alpha ,\beta )`$ for the scale transformations, i.e., running on the gauge group parameters, now written $`\theta _a`$. For example, in three dimensions this means that we replace the three rotations $`\theta _{23},\theta _{31},\theta _{12}`$ respectively by $`\theta _1,\theta _2,\theta _3`$. We obtain the following more compact form for the complete action

$$dS_{jk}=\left(D_\mu S_{jk}+\frac{\stackrel{~}{g}}{c}t_{jk}^aW_{a\mu }\right)dx^\mu ,$$
(42)
and therefore

$$D^\mu S_{jk}=i\mathrm{}\psi _j^1D^\mu \psi _k=i\mathrm{}\psi _j^1^\mu \psi _k\frac{\stackrel{~}{g}}{c}t_{jk}^aW_a^\mu .$$
(43)
### 3.2 From scale relativity tools to Yang-Mills theories

The previous equations used new concepts that are specific of the scale relativity approach, namely the scale variables $`\eta _\alpha `$, the biquaternionic velocity matrix $`𝒱_{jk}^\mu `$ and its associated action $`S_{jk}`$. The standard basic concepts of quantum field theories, namely the fermionic field $`\psi `$, the bosonic field $`W_a^\mu `$, the charge $`g`$, the gauge group generators $`t_{jk}^a`$ and the gauge-covariant derivative $`D_\mu `$ are now derived from these new concepts.

Let us show that we are able to recover the various relations of standard non-Abelian gauge theories. From the preceding equation, we first recover the standard form for the covariant partial derivative, now acting on the wave function multiplets,

$$D^\mu \psi _k=^\mu \psi _ki\frac{\stackrel{~}{g}}{\mathrm{}c}t_k^{ja}W_a^\mu \psi _j.$$
(44)
The $`\psi _i`$’s do not commute together since they are biquaternionic quantities, but this is the case neither of $`t_k^{ja}`$ nor of $`W_a^\mu `$, so that $`\psi _j`$ can be put to the right as in the standard way of writing; from the multiplet point of view (index $`j`$), we simply exchange the lines and the columns.

Now introducing a dimensionless coupling constant $`\alpha _g`$ and a dimensionless charge $`g`$, such that

$$g^2=4\pi \alpha _g=\frac{\stackrel{~}{g}^2}{\mathrm{}c},$$
(45)
and redefining the dimensionality of the gauge field (namely, we replace $`W_a^\mu /\sqrt{\mathrm{}c}`$ by $`W_a^\mu `$), the covariant derivative may be more simply written under its standard textbook form,

$$D^\mu \psi _j=^\mu \psi _jigt_j^{ka}W_a^\mu \psi _k.$$
(46)
In the simplified case of a fermion singlet, it reads

$$D^\mu =^\mu igt^aW_a^\mu .$$
(47)
Let us now derive the laws of gauge transformation for the fermion field. Consider a transformation $`\theta _a`$ of the scale variables. As we shall now see, the $`\theta _a`$’s can be identified with the standard parameters of a non-Abelian gauge transformation. Indeed, using the above remark about the exchange of lines and columns, Eq. (32) becomes

$$i\mathrm{}^\mu \psi _j=_\mu S_j^k\psi _k.$$
(48)
and then we obtain Eq. (46), from which we recover the standard form for the transformed fermion multiplet in the case of an infinitesimal gauge transformation $`\delta \theta _a`$,

$$\psi _j^{}=(\delta _j^kigt_j^{ka}\delta \theta _a)\psi _k.$$
(49)
We now have at our disposal all the tools of quantum gauge theories. The subsequent developments are standard ones in terms of these tools. Namely, one introduces the commutator of the matrices $`t_a`$ (which have a priori no reason to be commutative),

$$t_at_bt_bt_a=f_{ab}^ct_c.$$
(50)
Therefore the $`t_a`$’s are identified with the generators of the gauge group and the $`f_{ab}^c`$’s with the structure constants of its associated Lie algebra. The non-commutativity finally implies the appearance of an additional term in the boson field law of the gauge transformation. One finds, still in the case of an infinitesimal gauge transformation $`\delta \theta ^a`$, that it transforms according to

$$\delta W_\mu ^a=_\mu \delta \theta ^a+gf_{bc}^a\delta \theta ^bW_\mu ^c.$$
(51)
We recognize here once again the standard transformation of non-Abelian gauge theories, which is now derived from the basic transformation Eq. (27) on the $`\eta _a`$’s.

Under these gauge transformations, the fermion multiplet and the boson field transform in such a way that the Lagrangian $`=\overline{\psi }(i\gamma ^\mu D_\mu m)\psi `$, that contains the fermion and fermion-boson coupling thanks to the covariant derivative remains invariant. It is worth stressing here that, in the scale relativity framework, this form of the Lagrangian (the Dirac form established in  and the covariant derivative contribution established here) is derived instead of being set as a founding axiom. The gauge field self-coupling term $`\frac{1}{4}F_{\mu \nu }F^{\mu \nu }`$, which is the simplest gauge invariant scalar that we can add to the Lagrangian, yields the standard Yang-Mills equations. We are therefore provided with a fully consistent gauge theory obtained as a consequence of scale symmetries issued from a geometric space-time description.

### 3.3 On the unified gauge group

We leave to future work a more extensive study of the other transformations which might be applied to the scale variables, but we can already consider a more general approach leading to identify a particularly interesting gauge group relevant to the theory.

In the simplest case of Galilean scale relativity, the scale variables can be represented by a four-dimensional “error” tensor of order two (analogous to a covariance matrix) of the four space-time coordinates. At a given point in space-time, we can always choose a reference frame where the tensor matrix is diagonal. When we proceed to a displacement in space-time from this point, the resolutions $`\epsilon _a`$ undergo a transformation which, in a first approach limited to the simplest case, we can consider as linear in the resolutions. It therefore writes

$$\epsilon _a=M_a^b\epsilon _b,$$
(52)
with $`a,b=x,y,z,t`$.

$`M_a^b`$ is a $`4\times 4`$ real matrix, which contains non-diagonal terms which are the result of the resolution transformations. Since we are here interested in transformations verifying global scale invariance, we limit ourselves to the set of matrices with unit determinant. The corresponding group is SL(4,$`IR`$). This group is isomorphic to the SU(4) group which therefore constitutes its appropriate unitary representation applying to the operators acting upon Dirac spinor multiplets.

The above reasoning applies in the simplified framework of the four-dimensional Galilean scale relativity. However, a more complete implementation of the principle of scale relativity leads one to introduce a new form of dilation laws \[Eq. (22)\] having a log-Lorentzian form , in which the Planck length-time-scale becomes invariant under dilations and contractions (it therefore plays the role devoted to the zero point in the standard theory). Such a more general scale relativistic theory implies to combine the four space-time dimensions with a fifth dimension (that has been called the “djinn”). This new dimension is related to the fractal dimension of space-time, which is no more a constant, but varies explicitly in function of the scale . It is in the framework of such a fifth-dimensional space-time-djinn that the quantization of charge can be established and that new mass-charge relations are obtained (see  and Sec. 2). In this case, the relevant transformation group for the resolutions must be fifth-dimensional, which leads us, in the simplest linear case, to identify it to the SL(5,$`IR`$) group. This group is isomorphic to SU(5), which becomes the appropriate representation group of the operators acting upon the Dirac spinor multiplets.

We have therefore reached the conclusion that the simplest grand unification gauge group which emerges from a gauge theory developed in the framework of scale relativity is SU(5). This result agrees with the first attempts based on group theoretic arguments  to find a gauge group unifying the U(1) and SU(2) electroweak fields and the SU(3) strong field.

### 3.4 Discussion

However, the group SU(5) was later dismissed as a possible unifying group because the GUT predictions for the weak mixing angle and the proton lifetime were found to contradict experimental results. We recall here that this problem is set in a completely different way in the special scale relativity framework , so that it is possible to reconsider working in such a simplest scheme.

The value of the weak mixing angle at unification scale under SU(5) (and some other unification group) is $`\mathrm{sin}^2\theta _w(m_{GUT})=3/8`$. By running it down to the W/Z scale using the solutions to the renormalization group equations, one predicts $`\mathrm{sin}^2\theta _w(m_Z)=0.210`$, while recent determinations yield (in the modified minimal subtraction scheme) $`\widehat{s}_Z^2=0.23113(15)`$ .

Another drawback which prevents SU(5) from being retained as a relevant gauge group for grand unified theory in the standard model is its uncompatibility with the bounds on the proton lifetime $`t_p`$ as they are constrained by, e.g., the Super-Kamiokande data which impose $`t_p>10^{33}`$ yrs . These constraints are sufficient to rule out non SUSY or minimal SUSY SU(5) GUT.

However, in the special scale relativity framework, these questions are set in a fundamentally different way. Indeed, the laws of dilation have a log-lorentzian form (as a direct manifestation of the principle of scale relativity), so that a new relation between length-time-scales and energy-momentum scales is established , that reads (when taking as reference the Z boson scale):

$$\mathrm{ln}\frac{m}{m_Z}=\frac{\mathrm{ln}(\lambda _Z/\lambda )}{\sqrt{1\frac{\mathrm{ln}^2(\lambda _Z/\lambda )}{\mathrm{ln}^2(\lambda _Z/\lambda _{IP})}}}.$$
(53)
A major consequence of this new structure of space-time is that the Planck length-time scale becomes invariant under dilations and now plays the role devoted to the zero point. The Planck mass scale is no longer its inverse. From Eq. (53) one finds that it corresponds in the new framework to a length-scale $`\lambda _G`$ given by $`\mathrm{ln}(\lambda _Z/\lambda _G)=\mathrm{ln}(m_{IP}/m_Z)/\sqrt{2}`$, which is nothing but the unification scale .

Since the effects of gravitation become dominant at that scale, a full unification of the gravitational field with the gauge fields is needed at still larger energy scales. In the scale+motion-relativity framework, gravitation manifests the effects of space-time curvature, and gauge fields manifest the effects of its fractality: when reaching the Planck energy, the curvature has increased so much that it becomes indistinguishable from the fractal fluctuations. The quantum, gravitational and gauge field properties become mixed in a unique extremely complicated geometric behavior, that remains to be understood and to be described (and that cannot be reduced to a quantum gravity theory, since, in the same way as the quantum aspects break the classical gravitational description, the gravitational aspects also break the standard quantum description ).

Now, when going down to lower energies ($`E<E_{IP}`$), this unique field is spontaneously broken by the rapid decrease of curvature that separates the gravitational field and the gauge fields. In such a scenario, the SU(5) group would be valid only on a small scale-range around the unification scale, and would subsequently be broken in $`U(1)\times SU(2)\times SU(3)`$ by a cascade effect. One therefore recovers the quantum numbers of hypercharge, isospin and color and the Dirac spinor multiplets corresponding to each of the subgroups in the above direct product. Due to the presence of gravitation at unification scale, one expects the appearance of threshhold effects, so that there is no reason for the three U(1), SU(2) and SU(3) low energy running couplings to converge at exactly the same point. This relaxes the constraint on the weak mixing angle and allows to render its experimental value consistent with the theoretical prediction .

As concerns the the proton lifetime, it is given in SU(5) by $`t_pm_G^4/(\alpha _G^2m_p^5)`$, where $`\alpha _G`$ is the GUT coupling constant, $`m_G`$ the GUT mass scale and $`m_p`$ the proton mass. The standard GUT predicts $`m_G10^{15}`$ Gev, which gives $`t_p10^{31}`$ yrs. Now, in special scale relativity, $`m_G=m_{IP}`$ . This adds a factor $`(10^4)^4=10^{16}`$ to the predicted proton lifetime, which therefore becomes compatible with the experimental data.

It is worth stressing here that the number of degrees of freedom of SU(5) is 24. We therefore obtain 24 fields of null mass (before symmetry breaking): 12 are the known gauge bosons (8 gluons, 3 SU(2) bosons and one U(1)<sub>Y</sub> boson), while the other 12 may have acquired Planck masses in the spontaneous symmetry breaking at the Planck scale (or may correspond to 24 new degrees of freedom allowing for other structures of the theory ).

## 4 Conclusion

In the present article our purpose has been to give physical meaning to the various ingredients of the gauge phenomenology in the framework of scale relativity, extending to non-Abelian gauge theory the results of previous works  devoted to the understanding of the Abelian gauge-invariant theory of electromagnetism.

In the theory of scale relativity, space-time is described as a non-differentiable “manifold”, which implies that its geometry is fractal, i.e., explicitly depending on the resolution scale . Therefore resolutions are considered as essential variables, inherent to the physical description and characterizing the “state of scale” of the reference system, in analogy with velocity characterizing its state of motion.

Following the scale relativity principle, we have assumed the scale-space not to be absolute, which implies that the $`\eta _\alpha `$’s, which describe the internal dependence on resolutions, are functions of the space-time coordinates. Therefore, a displacement in space-time is linked to a transformation of the scale variables. In a scale transformation, the gauge fields naturally appear in the geometric contribution to the total variation of the scale variables.

In this framework, we have also been led to add the scale variables to the usual space-time variables describing the action of the physical system (particle). The gauge charges appear as the generators of the group of scale transformations applied to this generalized action, therefore emerging from the scale symmetries of the dynamical fractal space-time.

Considering the transformation laws verified by the scale variables, we have then been able to establish how the various physical quantities transform under these laws and recover the standard gauge theory form of these transformations. We have thus established that the fermion multiplet and the boson fields transform in such a way that the Lagrangian describing the fermion + fermion-boson-coupling remains invariant.

We are now provided with a theory where the gauge group is no more defined through its mere action on the physical objects, as in the standard theory, but as the transformation group of the scale variables, and where the boson fields and the charges are given their physical meaning instead of being put “by hand”.

Since, in the present study, our aim was to recover from the scale relativistic first principles the standard description of current gauge theory, we have, in the main part of the work, retained the more general form for these scale variables, generically noted $`\eta _\alpha `$. However, besides the global scale dilation which yields the classical electromagnetic theory, we have considered the non-Abelian case of scale rotations which exemplifies the physical nature of the gauge charges in this particular choice and leads to a natural physical base for the standard weak field theory. We have also considered the other interesting example of more general transformations linear in the resolutions. They yield SU(5) as the simplest grand unified group consistent with the scale relativistic approach. We shall, in a forthcoming work, following its decomposition in subgroups, be more specific on the new geometric definition of the various charges (hypercharge, weak isospin and color) and analyse them in more detail. The consequences for fermions (including possible generalizations of mass-charge relations) and the question of the renormalization of the theory will also be studied.

We shall also be led in the future to consider more complicated transformations applying to the resolutions and therefore more complicated gauge group, with the hope that we could thus gain a more profound understanding of the mechanisms at work in particle physics.

Acknowledgements. We are grateful to Dr. J.E. Campagne for helpful remarks on an earlier version of the manuscript.


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# Universal Intrinsic Spin-Hall Effect

## Abstract

We describe a new effect in semiconductor spintronics that leads to dissipationless spin-currents in paramagnetic spin-orbit coupled systems. We argue that in a high mobility two-dimensional electron system with substantial Rashba spin-orbit coupling, a spin-current that flows perpendicular to the charge current is intrinsic. In the usual case where both spin-orbit split bands are occupied, the intrinsic spin-Hall conductivity has a universal value for zero quasiparticle spectral broadening.

The science of devices whose operation is based in part on manipulation of the electronic spin degree of freedom, spintronics, has emerged wol  as an active subfield of condensed matter physics because of its potential impact on information technology and because of the challenging basic questions that it poses. Many spintronic concepts involve ferromagnets, in which spins are easier to manipulate because they behave collectively. Spintronic magnetoresistive gmr (a, b, c, d) sensors based on the properties of ferromagnetic metals, for example, have reinvented the hard-disk industry over the past several years. Spintronics in semiconductors is richer scientifically than spintronics in metals because doping, gating, and heterojunction formation can be used to engineer key material properties, and because of the intimate relationship in semiconductors between optical and transport properties. Practical spintronics in semiconductors has appeared, however, to be contingent on either injection of spin-polarized carriers jon ; mol (a, b); spi (a, b, c, d) from ferromagnetic metals combined with long spin lifetimes aws , or on room-temperature semiconductor ferromagnetism ohn . In this paper we explain a new effect mur  that might suggest a new direction for semiconductor spintronics research.

In the following paragraphs we argue that in high-mobility two-dimensional electron systems (2DES) that have substantial Rashba ras  spin-orbit coupling, spin currents always accompany charge currents. The Hamiltonian of a 2DES with Rashba spin-orbit coupling is given by ras

$$H=\frac{p^2}{2m}\frac{\lambda }{\mathrm{}}\stackrel{}{\sigma }(\widehat{z}\times \stackrel{}{p}),$$
(1)
where $`\lambda `$ is the Rashba coupling constant, $`\stackrel{}{\sigma }`$ the Pauli matrices, $`m`$ the electron effective mass, and $`\widehat{z}`$ the unit vector perpendicular to the 2DES plane. The Rashba coupling strength in a 2DES can be modified by as much as 50% by a gate field nit . Recent observations of a spin-galvanic effect gan (a, b) and a spin-orbit coupling induced metal-insulator transition in these systems kog  illustrate the potential importance of this tunable interaction in semiconductor spintronics ino . The spin current we discuss is polarized in the direction perpendicular to the two-dimensional plane and flows in the planar direction that is perpendicular to the charge current direction. It is therefore a spin Hall effect, but unlike the effect conceived by Hirsch hir , it is purely intrinsic and does not rely on anisotropic scattering by impurities. Remarkably, in the usual case when both spin-orbit split Rashba bands are occupied, the spin-Hall conductivity has a universal value independent of both the 2DES density and the Rashba coupling strength.

The basic physics of this effect is illustrated schematically in Fig. 1. In a translationally invariant 2DES, electronic eigenstates have definite momentum and, because of spin-orbit coupling, a momentum dependent effective magnetic field that causes the spins (red arrows) to align perpendicular to the momenta (green arrows), as illustrated in Fig. 1 (a). In the presence of an electric field, which we take to be in the $`\widehat{x}`$ direction and indicate by blue arrows in Fig. 1 (b), electrons are accelerated and drift through momentum space at the rate $`\dot{\stackrel{}{p}}=eE\widehat{x}`$. Our spin-Hall effect arises from the time dependence of the effective magnetic field experienced by the spin because of its motion in momentum space. For the Rashba Hamiltonian case of interest here, the effect can be understood most simply by considering the Bloch equation of a spin-$`1/2`$ particle, as we explain in the following paragraph. More generally the effect arises from non-resonant interband contributions to the Kubo formula expression for the spin Hall conductivity that survive in the static limit.

The dynamics of an electron spin in the presence of time-dependent Zeeman coupling is described by the Bloch equation:

$$\frac{\mathrm{}d\widehat{n}}{dt}=\widehat{n}\times \stackrel{}{\mathrm{\Delta }}(t)+\alpha \frac{\mathrm{}d\widehat{n}}{dt}\times \widehat{n}$$
(2)
where $`\widehat{n}`$ is direction of the spin and $`\alpha `$ is a damping parameter that we assume is small. For the application we have in mind the $`\stackrel{}{p}`$ dependent Zeeman coupling term in the spin-Hamiltonian is $`\stackrel{}{s}\stackrel{}{\mathrm{\Delta }}/\mathrm{}`$, where $`\stackrel{}{\mathrm{\Delta }}=2\lambda /\mathrm{}(\widehat{z}\times \stackrel{}{p})`$. For a Rashba effective magnetic field with magnitude $`\mathrm{\Delta }_1`$ that initially points in the $`\widehat{x}_1`$ direction then tilts (arbitrarily slowly) slightly toward $`\widehat{x}_2`$, where $`\widehat{x}_1`$ and $`\widehat{x}_2`$ are orthogonal in-plane directions, it follows from the linear response limit of Eq.( 2) that

$`{\displaystyle \frac{\mathrm{}dn_2}{dt}}`$ $`=`$ $`n_z\mathrm{\Delta }_1+\alpha dn_z/dt`$
$`{\displaystyle \frac{\mathrm{}dn_z}{dt}}`$ $`=`$ $`\mathrm{\Delta }_1n_2\alpha dn_2/dt+\mathrm{\Delta }_2,`$ (3)
where $`\mathrm{\Delta }_2=\stackrel{}{\mathrm{\Delta }}\widehat{x}_2`$. Solving these inhomogeneous coupled equations using a Greens function technique, it follows that to leading order in the slow-time dependences $`n_2(t)=\mathrm{\Delta }_2(t)/\mathrm{\Delta }_1`$, i.e., the $`\widehat{x}_2`$-component of the spin rotates to follow the direction of the field, and that

$$n_z(t)=\frac{1}{\mathrm{\Delta }_1^2}\frac{\mathrm{}d\mathrm{\Delta }_2}{dt}.$$
(4)
Our intrinsic spin-Hall effect follows from Eq.( 4). When a Bloch electron moves through momentum space, its spin orientation changes to follow the momentum-dependent effective field and also acquires a momentum-dependent $`\widehat{z}`$-component. We now show that in the case of Rashba spin-orbit coupling, this effect leads to an intrinsic spin-Hall conductivity that has a universal value in the limit of zero quasiparticle spectral broadening.

For a given momentum $`\stackrel{}{p}`$, the spinor originally points in the azimuthal direction. An electric field in the $`\widehat{x}`$ direction ($`\dot{p}_x=eE_x`$) changes the $`y`$-component of the $`\stackrel{}{p}`$-dependent effective field. Applying the adiabatic spin dynamics expressions explained above, identifying the azimuthal direction in momentum space with $`\widehat{x}_1`$ and the radial direction with $`\widehat{x}_2`$ we find that the $`z`$-component of the spin direction for an electron in a state with momentum $`\stackrel{}{p}`$ is

$$n_{z,\stackrel{}{p}}=\frac{e\mathrm{}^2p_yE_x}{2\lambda p^3}.$$
(5)
(Linear response theory applies for $`eE_xr_s\mathrm{\Delta }_1`$ where $`r_s`$ is the interparticle spacing in the 2DES.) Summing over all occupied states the linear response of the $`\widehat{z}`$ spin-polarization component vanishes because of the odd dependence of $`n_z`$ on $`p_y`$, as illustrated in Fig. 1, but the spin-current in the $`\widehat{y}`$ direction is finite.

The Rashba Hamiltonian has two eigenstates for each momentum with eigenvalues $`E_\pm =p^2/2m\mathrm{\Delta }_1/2`$; the discussion above applies for the lower energy (labeled + for majority spin Rashba band) eigenstate while the higher energy (labeled -) eigenstate has the opposite value of $`n_{z,\stackrel{}{p}}`$. Since $`\mathrm{\Delta }_1`$ is normally much smaller than the Fermi energy nit , only the annulus of momentum space that is occupied by just the lower energy band contributes to the spin-current. In this case we find that the spin-current in the $`\widehat{y}`$ direction isfootnotevelocity

$`j_{s,y}`$ $`=`$ $`{\displaystyle _{annulus}}{\displaystyle \frac{d^2\stackrel{}{p}}{(2\pi \mathrm{})^2}}{\displaystyle \frac{\mathrm{}n_{z,\stackrel{}{p}}}{2}}{\displaystyle \frac{p_y}{m}}`$ (6)
$`=`$ $`{\displaystyle \frac{eE_x}{16\pi \lambda m}}(p_{F+}p_F),`$
where $`p_{F+}`$ and $`p_F`$ are the Fermi momenta of the majority and minority spin Rashba bands. We find that when both bands are occupied, i.e. when $`n_{2D}>m^2\lambda ^2/\pi \mathrm{}^4n_{2D}^{}`$, $`p_{F+}p_F=2m\lambda /\mathrm{}`$ and then the spin-Hall conductivity is

$$\sigma _{sH}\frac{j_{s,y}}{E_x}=\frac{e}{8\pi }$$
(7)
independent of both the Rashba coupling strength and of the 2DES density. For $`n_{2D}<n_{2D}^{}`$ the upper Rashba band is depopulated. In this limit $`p_F`$ and $`p_{F+}`$ are the interior and exterior Fermi radii of the lowest Rashba split band, and $`\sigma _{sH}`$ vanishes linearly with the 2DES density:

$`\sigma _{sH}={\displaystyle \frac{e}{8\pi }}{\displaystyle \frac{n_{2D}}{n_{2D}^{}}}`$ (8)
The intrinsic spin-Hall conductivity of the Rashba model can also be evaluated by using transport theories that are valid for systems with multiple spin-orbit spit bands, either the linear-response-theory Kubo-formula approachoth , or a generalized Boltzmann equation approach that accounts for anomalous contributions to wave-packet dynamicscul (a). In the Kubo formalism approach, our universal intrinsic spin-Hall effect comes from the static $`\omega =0`$ limit of the non-dissipative reactive term in the expression for the spin-current response to an electric fieldkuboref :

$`\sigma _{xy}^{\mathrm{sH}}(\omega )`$ $`=`$ $`{\displaystyle \frac{e\mathrm{}}{V}}{\displaystyle \underset{𝐤,nn^{}}{}}(f_{n^{},k}f_{n,k})`$ (9)
$`\times `$ $`{\displaystyle \frac{\mathrm{Im}[n^{}k|\widehat{j}_{\mathrm{spin}\mathrm{x}}^z|nknk|v_y|n^{}k]}{(E_{nk}E_{n^{}k})(E_{nk}E_{n^{}k}\mathrm{}\omega i\eta )}}`$
where $`n,n^{}`$ are band indices, $`\stackrel{}{j}_{\mathrm{spin}}^z=\frac{\mathrm{}}{4}\{\sigma _z,\stackrel{}{v}\}`$ is the spin-current operator, $`\omega `$ and $`\eta `$ are set to zero in the dc clean limit, and the velocity operators at each $`\stackrel{}{p}`$ are givenmol (a) by

$`\mathrm{}v_x`$ $`=`$ $`\mathrm{}H(\stackrel{}{p})/p_x=\mathrm{}p_x/m\lambda \sigma _y`$
$`\mathrm{}v_y`$ $`=`$ $`\mathrm{}H(\stackrel{}{p})/p_y=\mathrm{}p_y/m+\lambda \sigma _x`$ (10)
For the Rashba model $`n,n^{}=\pm `$ and the eigenspinors are spin coherent states given explicitly by

$`|,p`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{2}}}\left(\begin{array}{c}\pm ie^{i\varphi }\\ 1\end{array}\right)`$ (13)
where $`\varphi =\mathrm{arctan}p_x/p_y`$. The energy denominators in Eq.( 9) in this case are given by the Rashba splitting, and the velocity matrix elements can be evaluated using Eq.( 10) and Eq.( 13). The integral over momentum-space can be evaluated easily because the energy denominators are independent of orientation and the intrinsic spin-Hall conductivity expressions in Eqs. 7 and 8 are recovered. This principal result of the Letter is summarized in Fig. 2 where $`\sigma _{sH}`$ is plotted as a function of carrier density and Rashba coupling strength in the zero quasiparticle spectral broadening limit. The Kubo formula analysis also makes it clear that, unlike the universal Hall conductivity value on a 2DES quantum Hall plateau, the universality of the intrinsic spin Hall effect is not robust against disorder and will be reduced whenever the disorder broadening is larger than the spin-orbit coupling splitting sin ; nikolai ; john .

The intrinsic character of our spin Hall effect, compared to the extrinsic character of the effect discussed originally by Hirsch hir , is analogous to the intrinsic character that we have recently proposed for the anomalous Hall effect in some ferromagnets and strongly polarized paramagnets sun ; jun (a, b); sin ; nag (a, b); cul (b); lut . In both cases the skew scattering contributions to the Hall conductivities can become important bru ; die , when the overall electron scattering rate is small and the steady state distribution function of the current-carrying state is strongly disturbed compared to the equilibrium one. In the Kubo-formula approach these contributions to the spin-Hall conductivity appear as dissipative contributions from disorder scattering of Fermi-energy quasiparticles. A general and quantitative analysis of the disorder-potential-dependent interplay between intrinsic and skew-scattering contributions to anomalous Hall and spin-Hall effects is a subject of a current research that is beyond the scope of this Letter.

Several schemes have been proposed for measuring the spin-Hall effect in metals hir ; zha ; par  and these can be generalized to the semiconductor case. In semiconductors the close relationship between optical propertiesjon ; mol (a) and spin-polarizations opens up new possibilities for detecting non-equilibrium spins accumulated near contacts or near the sample perimeter by spin currents. Spatially resolved Faraday or Kerr effects should be able to detect spin accumulations induced by the spin-currents we have evaluated. As in the case of the ferromagnetic semiconductor anomalous Hall effect, the origin of the intrinsic spin Hall type effect is strong spin-orbit coupling. A sizable intrinsic spin Hall effect will occur in any paramagnetic material with strong spin-orbit coupling, including hole-doped bulk semiconductors mur , although the universal value we obtain here is a unique property of Rashba systems.

###### Acknowledgements.

The authors would like to thank S. Murakami, N. Nagaosa, and S.-C. Zhang for sharing their results with us prior to publication. We also would like to acknowledge insightful interactions with M.M. Trudys and G. T. B. Sapphire. This work was supported by the Welch Foundation, by the DOE under grant DE-FG03-02ER45958, and by the Grant Agency of the Czech Republic under grant 202/02/0912, NSF under grant DMR0072115, DOE No. DE-FG03-96ER45598, and the Telecommunication and Information Task Force at TAMU.


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# Elasticity of semiflexible polymers with and without self-interactions

## I Introduction

The behaviour of a single polymeric molecule under stretching has become a popular subject among experimental physicists (see e.g. bustamante , for a review) and has attracted the attention of theoreticians who have introduced several models to explain these results. An exhaustive description on this topic is hard to achieve within a single model, since the experimental conditions strongly affect the results. So, the most common theoretical approaches are usually only a first step approximation.

Here, we focus our attention mainly on the pulling of a polymer under good solvent conditions degennes , in which case we give an analytical prediction for the force versus extension curve. We also discuss other cases by means of numerical simulations and direct connections to experiments. Usually, the models adopted describe the polymer as an elastic (ideal) chain, where self-avoidance is not taken into account. Typically, freely jointed (FJC) or worm like chain (WLC) are studied wang .

The former describes a chain of beads connected by links of constant distance, whereas the latter introduces an intrinsic stiffness between two consecutive bonds and, in particular, is shown to correctly describe a wide range of experimental results on double-stranded (ds) DNA, single plasmid and lambda phage DNA markosiggia ; baumann ; podg1 . In this case, the large force behaviour $`1z/L_c1/\sqrt{F}`$ is found, where $`z`$ is the elongation along the direction of the force, $`L_c`$ the contour length of the polymer and $`F`$ is the applied force markosiggia ; lamura . Let us note that in these cases the continuous version of the WLC model is always used, where the persistence length markosiggia  $`L_p`$ is very large, compared to the base separation (roughly one persistence length is 150 base pairs).

Here, we focus on the discrete version of the WLC model, that satisfactorily describes the pulling behaviour of a polymer in good solvent. We broadly identify three regimes in the force vs extension curves obtained in our analytical and numerical calculations. The low force (or low stretch) regime is highly affected by the details of the interactions between the beads (which in nature are, e.g., caused by the different concentration of ions in solution). This regime is discussed only marginally here, as, though it is potentially very interesting, experimental data in this range of forces are quite rare and not precise enough to allow a comparison with theoretical predictions. There is then a second regime, of intermediate stretches or forces, in which the force versus extension characteristic curves obey approximately the laws predicted a few years ago in Ref. markosiggia  by means of a continuum theory of the WLC. Finally, for very large forces (beyond a polymer dependent crossover value), we get a universal, model-independent, freely-jointed-chain like behaviour. In Section II, we introduce the discrete WLC model and show how it can be related to the well known continuous version. In Section III, we show a comparison between our theory and some recent experiments. Then, in Sections IV and V, we introduce some extension vs force curves obtained from Monte-Carlo and Molecular Dynamics calculations for models of stiff and flexible polymers with a chosen potential between non nearest neighbour beads. We shall consider two different cases: a pure repulsive potential and a more realistic Lennard-Jones potential and we show that in the latter case our formula agrees with the numerical data only in the case of high temperatures or, for lower temperatures in the high force regime. Below the $`\theta `$ point a force plateau appears, as predicted by some recent theoretical works halperin ; prl ; murayama ; vilgis  and confirmed by experiments baumann . Finally, Sections VI and VII are left for discussion and conclusions, respectively.

## II The model

Our model describes a chain of beads, where the distance between the nearest neighbours is kept fixed (we can put it equal to $`b`$) and a suitable stiffness $`K`$ is introduced. Then, the corresponding Boltzmann weight reads fixman ; coccorna1 ; coccorna2 :

$$e^\beta =\underset{i=1}{\overset{N}{}}\delta (|𝐭_i|b)e^{\beta K_{i=1}^N𝐭_i𝐭_{i+1}+\beta 𝐅_{i=1}^N𝐭_i},$$
(1)
where $`\beta =1/T`$, $`T`$ being the temperature in units of Boltzmann constant, $`𝐭_i𝐫_i𝐫_{i1}`$ ($`𝐫_i`$ being the position vector for the $`i`$-th bead, $`i=1,\mathrm{},N`$ and $`N`$ is the total number of beads) and $`𝐅`$ is the applied force which defines the $`z`$-direction. The partition function for the model described by (1) is

$$𝒵_N=\underset{i=1}{\overset{N}{}}d𝐭_ie^\beta .$$
(2)
The average elongation $`z_N`$ along the stretching direction is

$$z_N=T\frac{}{F}\mathrm{log}𝒵_N.$$
(3)
In the thermodynamic limit ($`N\mathrm{}`$), the large force behaviour of Eq. (3) gives

$$\zeta \underset{N\mathrm{}}{lim}\frac{z_N}{Nb}=1\frac{T}{\sqrt{(bF)^2+4bKF}}.$$
(4)
The continuum approximation of Eq. (4) is obtained with the following substitutions dohmi :

$$\beta KL_p/b,$$
(5)
in the formal limit $`b0`$, where $`L_p`$ is the persistence length. The final result $`\zeta =11/2\sqrt{\beta L_pF}`$ does agree with the celebrated result of Marko and Siggia markosiggia . However, our result is more general, since it predicts a crossover force $`F_c=\frac{4L_p}{\beta b^2}`$:

$$\begin{array}{ccc}\text{WLC-like behaviour:}& 1\zeta 1/\sqrt{F},& FF_c\\ & & \\ \text{FJC-like behaviour:}& 1\zeta 1/F,& FF_c\end{array}.$$
(6)
Let us notice that the validity of the continuum approximation proposed in Ref. markosiggia  is not simply related to the value of the dimensionless ratio $`b/L_p`$ but rather to $`F/F_c`$.

From Eq. (4), we deduce that:

$$\beta bF=\frac{2L_p}{b}\left[\sqrt{1+\left(\frac{b}{2L_p}\right)^2\frac{1}{(1\zeta )^2}}1\right].$$
(7)
The low force behaviour of Eq. (3) is

$$\zeta =\frac{\beta bF}{3}\frac{1+y(L_p/b)}{1y(L_p/b)},$$
(8)
where $`y(x)=\mathrm{coth}(x)1/x`$ doi . Again, in the limit $`b0`$, Eq. (8) agrees with the result of Marko and Siggia markosiggia . Matching Eqs. (7) and (8), we obtain the following interpolation formula:

$`\beta bF`$ $`=`$ $`{\displaystyle \frac{2L_p}{b}}\left[\sqrt{1+\left({\displaystyle \frac{b}{2L_p}}\right)^2{\displaystyle \frac{1}{(1\zeta )^2}}}\sqrt{1+\left({\displaystyle \frac{b}{2L_p}}\right)^2}\right]`$ (9)
$`+\left(3{\displaystyle \frac{1y(L_p/b)}{1+y(L_p/b)}}{\displaystyle \frac{b/2L_p}{\sqrt{1+(b/2L_p)^2}}}\right)\zeta .`$
It is easy to verify that Eq. (9) correctly reproduces the right large and small force behaviours, Eqs. (7) and (8) and that in the continuum limit $`b0`$ we obtain the well known interpolation formula markosiggia :

$$\beta L_pF=\frac{1}{4(1\zeta )^2}\frac{1}{4}+\zeta .$$
(10)
In next Section, we shall apply our formula, Eq. (9), to two recent experiments. The first discusses the stretching of a single plasmid DNA molecules, to which the formula (10) was previously applied with success baumann . Nevertheless, our formula predicts a non trivial value for the parameter $`b`$, that gives an estimate for the intra bead distance. Then, the second experiment rief ; dessinges  demonstrates that Eq. (9) gives the right large force behaviour.

In the following, we shall define $`\zeta =z/L_c`$, where $`z`$ is the elongation along the direction of the force and $`L_c=Nb`$ is the contour length of the polymer (see also Eq. (4)).

## III Comparison with two recent experiments

Let us consider the experimental data reported in the plot at the top of Fig. 3 of Ref. baumann . The authors considered the elastic response of a single plasmid of DNA molecules, probed using optical tweezers bockelmann . They found that, according to the environmental conditions, it can be very different. In particular, for condensed molecules, the stretching curves display a stick-release pattern, where the DNA molecule can be described as a succession of different WLC’s of different contour and persistence lengths. We are mainly interested to the case of uncondensed molecules, whose stretching pattern is reproduced in Fig. 1.

As described in the caption, the contour and persistence lengths obtained with our formula, Eq. (9), and with Eq. (10) are perfectly compatible. Nevertheless Eq. (9) predicts a non trivial value for the intra bead effective distance $`b=2.5`$ nm, that corresponds to $`78`$ base pairs. Let us notice that this matches the DNA hydration thickness (here, we have used $`0.34`$ nm as the distance between two consecutive base pairs baumann ).

If we take $`T=300`$ K, the crossover force $`F_c100`$ pN and $`F/F_c0.16`$ for the data of Ref. baumann , thus justifying the use of the interpolation formula, Eq. (10). However, as pointed out in Eq. (6), the discrete nature of the chain does emerge, when $`FF_c`$. Notice also that for forces considerably smaller than $`F_c`$ double-stranded DNA would undergo an overstretching transition overstretch , where a more sophisticated theory is needed wang .

An interesting question is how this treatment may be applied to single-stranded DNA (ssDNA). On one hand, if we keep as physical parameters the persistence length of ssDNA $`1`$ nm, and as the equivalent of $`b`$ the separation between two phosphates, i.e. $`0.5`$ nm roughly, we would end up with a crossover force again of the order of 70 pN. Data in this regime do exist rief ; dessinges , and suggest that the WLC grossly fails to fit the data dessinges ; mezard . In fact (see Fig. 4, Ref. dessinges ), the authors pointed out that the corresponding fit with Eq. 10 gives good results in the large force regime, but with a calculated persistence length ($`0.21`$ nm) which is clearly not physical. Our equation does not do much better for low and intermediate force, in which case, as shown in Ref. dessinges , evidently the self-interactions dominate the behaviour. Still a large force fit, even if a bit dependent on the contour length which we choose, suggests that the large force exponent in the $`(\mathrm{log}(1\zeta ),\mathrm{log}(F))`$ plane is $`1`$ as predicted by our model (see Fig. 2).

The calculated fitting parameters $`L_p`$ and $`b`$ (see the caption of Fig. 2) give $`F_c300`$ pN, which is consistent with our Eq. (9) (see Fig. 2).

In next Section we introduce some Monte-Carlo calculations and compare them to Eqs. (9) and (10).

## IV Monte-Carlo calculations

As already said, our model is a stiff chain described by the Boltzmann weight, Eq. (1), where the intra bead distance $`b`$ is now kept fixed to $`1`$.

In Fig. 3 we have plotted the Monte-Carlo data (+) and the curves given by Eqs. (9) and (10) (long and short dashed line, respectively), for $`L_p=40`$, and $`\beta =1`$. As observed, the agreement is perfect only for Eq. (9). In fact, the discrete nature of the chain emerges around $`F=F_c160`$ (in the chosen units) and the WLC approximation is no more valid.

To render the model more realistic, let us introduce a short range repulsive potential $`V_{rep}(r)`$ between non consecutive nearest neighbour beads. We have adopted the following functional form:

$$V_{rep}(r)=\frac{1}{r^{12}}$$
(11)
where $`r`$ is the distance between two beads. Then, we have to multiply the Boltzmann weight, Eq. (1), by

$$e^{\frac{\beta }{2}_{ij=0}^NV_{rep}(r_{ij})}$$
(12)
where we have defined $`r_{ij}=|𝐫_i𝐫_j|`$.

In Fig. 4 we have plotted the Monte-Carlo results (+) for $`K=30`$, together with the two fitting lines obtained from Eqs. (9) and (10) (long and short dashed lines, respectively). The corresponding persistence lengths are $`L_p31`$ ($`b`$ is kept fixed to 1) and $`L_p34.9`$. Again, we can observe that our formula works better than Eq. (10). Moreover, this last result is in agreement with some theoretical works thirumalai ; podg , that predicts that the net effect of the repulsive potential is to renormalize the persistence length, making it larger than the bare one.

Now, let us introduce a more realistic potential, adding to the repulsive core an attractive part too. It is interesting to notice that the approaches of Refs. thirumalai ; podg  can not be generalized, since the attractive part introduces some instabilities and the perturbation scheme discussed there is no more valid.

We have chosen the following Lennard-Jones kind functional form $`V_{LJ}(r)`$:

$$V_{LJ}(r)=V_0\left(\frac{1}{r^{12}}\frac{\alpha }{r^6}\right).$$
(13)
The parameters $`V_0`$ and $`\alpha `$ are chosen in such a way that the minimum of the energy is located at $`r=r_{min}=1.5`$ and $`V_{LJ}(r=r_{min})=1`$. We expect that Eq. (10) does not work well in this case. Our goal is to test our formula, Eq. (9).

Firstly, we show the effects of increasing stiffness on the force vs extension curves. To fix the ideas, we begin to consider a sufficiently high temperature, i.e. above the $`\theta `$ point degennes ; doi , whose location, however, is not exactly known. In Ref. karplus , the authors were able to numerically determine the $`\theta `$ temperature $`T_\theta `$ for a model of homopolymer with a square well potential, whose depth is fixed to $`1`$. They found that $`T_\theta 3`$. Our $`T_\theta `$ should be somewhat smaller due to the stiffness.

Initially, we fix $`\beta =0.3`$ ($`T=3.333\mathrm{}`$), with $`K=10`$. The numerical results and the corresponding fitting line are plotted in Fig. 5.

The corresponding fitting parameters are described in the caption. In this case we allowed $`b`$ to be a free parameter and we have determined it through a best fit of the data even though in the simulated model $`b=1`$. The fit with our formula is surprisingly good, in contrast with the result obtained with Eq. (10). Moreover, the predicted value for $`b`$ is of the correct order. This means that the effect of the stiffness compensates the attraction due to the potential and the behaviour is similar to a FJC. Let us stress on the fact that if we fix $`b=1`$, the corresponding fits are considerably less precise.

We have also simulated the case with $`K=80`$. In Fig. 6 we have plotted the numerical data together with the two fitting lines (the fitting parameters are reported in the caption).

The agreement with our formula is again perfect, in contrast with Eq. (10).

For both situations plotted in Figs. 5 and 6, we note that the main effect due to the potential is a considerable reduction in the persistence length due to the attractive part, which evidently renormalize also the intra bead distance.

As a check, let us notice that the correlation function $`𝐭_i𝐭_{i+r}`$ for the WLC is doi :

$$𝐭_i𝐭_{i+r}=y(\beta K)^r,$$
(14)
where the function $`y(x)`$ has been defined above. In the continuum limit

$$𝐭_i𝐭_{i+r}=\mathrm{exp}(r/L_p).$$
(15)
This result is exact for all $`r`$ but holds in a more general context, like the case with interaction, in the large $`r`$ limit. In Fig. 7 we have plotted the correlation functions $`𝐭_1𝐭_{1+r}`$ vs $`r`$ for the data of Figs. 3 to 6 and compared them to the theoretical ones as given by Eq. (15). The corresponding persistence lengths are those found with our formula. The agreement is perfect.

Let us now consider the case of $`\beta =0.5`$ ($`T=2`$). In Fig. 8 we have plotted the case for $`K=10`$.

As it can be seen a first order phase transition emerges prl ; pre . In this case our formula is able to describe only the part of the plot at relatively large forces.

A complete characterization of the force vs extension behaviour in this case needs a more complete theory and is beyond the scopes of this work. We reserve to study this important issue in a future work (see also Ref. kessler  for some recent Monte-Carlo results about stiff polymers).

## V Molecular Dynamics calculations

In the Monte-Carlo simulations presented in previous Section we were working in fixed force ensembles, i.e. the force was fixed in each simulation and the averaged extension of the chain was computed. It is interesting to check if in fixed stretch ensembles, i.e. when one fixes the extension and measures the averaged force, the results remain unaltered. In the following we will present and discuss Molecular Dynamics (MD) simulation results in which we can perform a quasi-fixed stretch treatment. In these simulations (similar to what has been done for protein-like polymers Hoang1 ; Hoang2 ) the two ends of the polymer are tethered by springs to two fixed points in space so its end-to-end vector can vary only little. The two fixed points are chosen such that a line connecting them is along the $`z`$-direction. We will consider two cases: a) when there are repulsions between two non-consecutive beads and b) when the beads interact via a Lennard-Jones (LJ) potential. Note that we do not include the intrinsic stiffness into the models considered in this Section (i.e. $`K=0`$).

Our homopolymers are modeled as chains of beads connected by springs. The harmonic potential for the chain connectivity reads

$$V_{i,i+1}=\frac{1}{2}k(r_{i,i+1}b)^2,$$
(16)
where $`r_{i,i+1}=|𝐫_i𝐫_{i+1}|`$ is the distance between two consecutive beads. $`b`$ is fixed to $`1`$ and $`k=1444ϵ`$ is the chosen spring constant ($`ϵ`$ is a unit of energy). We use the same spring constant $`k`$ for the potential that tethers the ending beads to the fixed points. For the case of repulsion the following potential is used

$$V_{i,j}=ϵ\left(\frac{\sigma }{r_{ij}}\right)^{12},$$
(17)
where $`\sigma =1.32`$. For the case of attraction the LJ potential takes the form

$$V_{i,j}=4ϵ\left[\left(\frac{\sigma }{r_{ij}}\right)^{12}\left(\frac{\sigma }{r_{ij}}\right)^6\right].$$
(18)
The model is studied by a MD method in which coupling to the heat bath is provided by the Langevin equation (see e.g. Ref. Hoang1  for details). In the following temperature will be given in units of $`ϵ/k_B`$ where $`k_B`$ is the Boltzmann constant. We consider chains of 60 residues and simulations are done for various temperatures. The averaged force $`F`$ exerted on each of the fixed points and the averaged $`z`$-component of the end-to-end vector of the chain $`z`$ are measured under equilibrium condition at a constant temperature. As we vary the position of one fixed point versus the other we are able to obtain $`F`$ vs $`z`$ under a quasi-fixed stretch condition (the fluctuation in $`z`$ is considerably small).

It should be noted that due to the springs used for the chain connectivity the contour length $`L_c`$ is not a constant as one varies the stretching distance. We find that as the polymer approaches its full extension $`L_c`$ may increase up to 5-10% depending on the temperature. We find that however if the relative extension $`\zeta `$ is defined as $`z`$/$`L_c`$, where $`L_c`$ is the averaged contour length computed from the simulations at a given stretch $`z`$, then the $`F`$ vs $`\zeta `$ acquires very little changes as we increase $`k`$ by a factor of 2 or 3.

In Fig. 9 we show the stretching data for the chain with repulsive potential given by Eq. (17) at $`T=1`$ (at some other temperatures we found that the results are qualitatively similar). One can see that the data can be fitted quite well by Eq. (9) at high extension, but not at low extension. The least-squared fit to the data gives $`b1.05`$ and $`L_p1.04`$. Note that the value of $`b`$ obtained from the fit is reasonably good though it is somewhat larger than the bond length when no tension is applied. This increment (of about 5%) however is in a good agreement with the increase in $`L_c`$ under stretching and can be understood as due to the softness of the bond’s potential. Thus Eq. (9) still gives the right physics. One can also notice that our homopolymer with repulsive potentials corresponds to a worm-like chain with a low stiffness ($`L_pb`$). We have computed directly the persistence length from the correlation $`𝐭_i𝐭_{i+r}`$ by performing simulations for a free chain and found that $`L_p`$ is approximately $`2.35`$ at $`T=1`$. The difference (of a factor of $`2`$) between the measured persistence length and the one obtained from the fit is due to the fact that the fit was good only at a high extension. In this regime the excluded volume effects are much smaller than in a free chain, thus resulting in a lower persistence length. It should be noted that Marko and Siggia’s formula (Eq. (10)) completely fails to fit the data. This is related to the fact that for chains with low stiffness the continuum limit $`b0`$ cannot be applied and the discreteness of the chain should be taken into account.

We turn now to discuss our results for homopolymers with attraction. Fig. 10 shows the force vs relative extension for a 60-bead chain with the Lennard-Jones potential given by Eq. (18). We find that Eq. (9) can reasonably fit the data for temperatures higher than the collapse transition temperature $`T_\theta `$ whereas at lower temperatures it can fit the data only at high extension. The $`T_\theta `$ temperature is estimated to be between 2 and 3 for this system. As shown in Fig. 10 at $`T=4`$ Eq. (9) appears to fit both high and low extension data yielding $`b1.01`$ and $`L_p0.88`$. At $`T=2`$ the fit can be given only at large extension, which yields $`b1.0`$ and $`L_p0.5`$. Note that at both temperatures the value of $`b`$ obtained from the fits is quite consistent with the correct bond length. Like for the case of repulsion, due to the low stiffness induced by the potentials, the Marko and Siggia formula does not fit the data as our new formula does.

It should be noted that when the temperature is about the collapse transition temperature $`T_\theta `$ we observe a plateau in the force vs extension (see the case of $`T=2`$ in Fig. 10), similar to what seen in the previous Section. However, at temperatures lower than $`T_\theta `$, in the fixed stretch ensemble the force vs extension curve shows the typical behaviour with hysteresis phenomenon Hoang1 ; Hoang2 .

## VI Discussion

Though our main results refer to a situation in which attractive interactions are not very important, it is useful to further comment on how our results change in the presence of such a situation in a real experiment. Such attractions change the picture depicted so far as, if they are strong enough, they can cause a phase transition in the molecule.

An effective self-attraction, like the one considered here by means of a $`612`$ Lennard-Jones potential, arises due to hydrophobic interactions in polypeptides and due to a suitably large concentration of polyvalent counterions in the case of double-stranded DNA. If this is the case, the polymer is in poor solvent conditions or equivalently below the $`\theta `$ point (in the nomenclature of the models discussed above). In these cases at zero stretch the force attains (in a thermodynamically long chain) a non-zero value followed by a force plateau for long molecules prl . This indicates the presence of a first order transition. We have already seen in the previous section that in this situation (i.e. in poor solvent conditions) the two ensembles, fixed force and fixed stretch, are not equivalent and indeed in the experiments the stretching curves of small DNA’s or of DNA’s in presence of a high concentration of polyvalent counterions in reality show peaks. A thorough explanation of this effect includes polyelectrolyte modeling, finite size corrections as well as dynamical effects and can be found in Refs. prl ; murayama .

A different scenario holds for ssDNA and for RNA (this scenario would also be retraced if a self-attractive polymer such as dsDNA in presence of condensing agents is restricted conformationally to stay in a quasi-two-dimensional film). In these cases the single molecule phase transition is second order and thus at low stretch the characteristic force curves are non-zero and then rise smoothly. Furthermore, the attraction in ssDNA and RNA is brought forth by the base pairing interactions between bases far apart in the chain. If sequence disorder is neglected, the low force regime can be written as follows:

$$\zeta (ff_c)^{1/\mathrm{\Delta }1}$$
(19)
where $`f_c`$ is the critical force. The exponent $`\mathrm{\Delta }`$ is between $`0.5`$ (the value of native branched polymer-like configurations arising from base stacking parisi ) and $`1`$ (for a polymer in a good solvent). While present day experiments show that as the extension goes to 0 the force is non-zero Tkachenko , the data are not clean enough to allow discriminating between the exponents above. To be noted that within a simplified theory Tkachenko , it was possible to find a law implying $`\mathrm{\Delta }=1/2`$.

## VII Conclusions

Here, we have revised the well known WLC model that correctly describes the behaviour under pulling of a stiff polymer. We have pointed out that its discrete version has a different large force behaviour respect to the continuous version by Marko and Siggia markosiggia , Eq. (6). We predict a crossover force between these two different regimes. It should be noticed that a recent paper by Livadaru et al. netz  reports a similar result. However, here we have given a simpler formula, Eq. (9), which can be tested on real polymers as well as on numerical simulations, where self-interactions are present.

So, firstly, we have used it to fit some experimental data on dsDNA, Fig. 1, and ssDNA, Fig. 2. In the former case, where Eq. (10) was already applied with success, we find that Eq. (9) predicts a not trivial intra bead distance and a crossover force, which is much greater than the experimental forces. This justifies the approach by Marko and Siggia. In the latter case, we observe a clear crossover between the two regimes. In fact, now the crossover force is small and the assumption leading to Eq. (10) is no longer justified.

Then, we have performed some Monte-Carlo simulations to verify the validity of our formula. We have analyzed different kinds of intra bead potentials. For a short range repulsive potential we have correctly found that our formula is in good agreement with the numerical data, predicting a renormalized stiffness thirumalai ; podg . For a more realistic Lennard-Jones potential the situation is more complicated. For temperatures above the $`\theta `$ point, Eq. (9) gives a good fit. The main result is that, now, both the persistence length and the intra bead distance $`b`$ are renormalized by the potential. For temperatures below the $`\theta `$ point, our formula agrees with the numerical data only at large forces.

We have performed also simulations to examine the validity of our new formula for the pulling of flexible polymers under quasi-fixed stretch conditions. This kind of simulations has been done by using Molecular Dynamics methods. Like in Monte-Carlo simulations we considered chains with repulsive and attractive Lennard-Jones potentials but now the chains have no intrinsic stiffness. It is found that for both types of interaction our new formula works very well at high extension and it correctly predicts the intra bead distance. The case of attraction is even more interesting since when the temperature is above the $`\theta `$ point both the the high and low extension stretching data can be fitted reasonably well to Eq. (9). It is shown that the Marko and Siggia formula does not fit the numerical data for the chains considered. The reason for this is that the modest stiffness induced by the Lennard-Jones potentials is not sufficiently large to yield the continuous WLC behaviour as described by Eq. (10). The results indicate that Eq. (9) can be used to characterize elastic behaviours of a much wider range of biomolecules.

Finally, we have discussed how an attractive potential can modify the pulling behaviour of a polymer under poor solvent conditions.

## VIII Acknowledgments

We thank F. Seno and C. Micheletti for illuminating discussions.