text:
# 1 Introduction

## 1 Introduction

In confining theories, such as the Yang-Mills theory, non-supersymmetric or supersymmetric ($`𝒩=1`$ gluodynamics), heavy probe quarks are connected by color flux tubes. These “QCD strings” are the fundamental strings of the “old” string theory of hadrons. A major improvement in our understating of dynamics of the QCD strings, due to the AdS/CFT correspondence (Refs. , for earlier ideas see Ref. ), involves a description in curved space of at least five dimensions.

In this work we will consider confining gauge theories in four dimensions. In what follows the gauge group is assumed to be SU($`N`$), and we will consider the limit of large $`N`$. Figure 1a schematically shows a flux tube connecting an infinitely heavy quark in the fundamental representation with its antiquark. If $`k`$ probe quarks in the fundamental representation are placed close to each other, a flux tube which connects them with $`k`$ antiquarks is called a $`k`$-string, see Fig. 1b displaying the $`k=2`$ example.

The tension of the $`k`$ string, $`\sigma _k`$, may be viewed as one of key parameters of the confinement dynamics. It is under intense scrutiny since mid-1980’s. Most frequently discussed are two competing hypotheses: (a) the Casimir scaling and (b) the Douglas-Shenker sine formula (for extensive reviews and representative list of references see e.g. ). The Casimir scaling hypothesis reads that the $`k`$ dependence of $`\sigma _k`$ is

$$\sigma _k=\mathrm{\Lambda }^2k\left(1\frac{k1}{N1}\right),k=1,2,\mathrm{},N,$$
(1)
where $`\mathrm{\Lambda }`$ is the dynamical scale parameter. The sine formula can be presented as follows:

$$\sigma _k=N\mathrm{\Lambda }^2\mathrm{sin}\left(\frac{\pi k}{N}\right),k=1,2,\mathrm{},N.$$
(2)
Both exhibit the symmetry under the replacement $`kNk`$, which corresponds to replacing quarks by anti-quarks. Moreover, both expressions imply that at $`N=\mathrm{}`$

$$\sigma _k=k\sigma _1,$$
(3)
where $`\sigma _1`$ is the tension of the fundamental string (i.e. $`k=1`$). The difference is in the subleading in $`1/N`$ corrections. In the first case they run in powers of $`1/N`$ while in the second in powers of $`1/N^2`$.

The purpose of this paper is two-fold. First, we will argue 111Strictly speaking the statement below refers to $`d>2`$. Two-dimensional gauge theories must be discussed separately, see Sect. 6. In two-dimensional QCD with massive matter the sine in Eq. (2) is replaced  by sine squared, namely, $`\sigma _kme\mathrm{sin}^2\pi k/N`$. , both from field theory and string theory side, that corrections to Eq. (3) run in powers of $`1/N^2`$. This then leaves no space to the Casimir scaling in four dimensions. Second, we suggest a heuristic picture, based on $`k`$-walls in $`𝒩=1`$gluodynamics, from which Eq. (2) naturally follows.

Domain walls are BPS objects in $`𝒩=1`$gluodynamics. They interpolate between distinct vacua of the theory, say vacuum $`n`$ and vacuum $`n+k`$ (altogether there are $`N`$ vacua). The domain walls interpolating between neighboring vacua are called “elementary,” while at $`k>1`$ we deal with the $`k`$-walls which can be viewed as bound states of $`k`$ elementary walls.

The tension of $`k`$-walls is known exactly ,

$`T_k`$ $``$ $`T_{n,n+k}={\displaystyle \frac{N}{8\pi ^2}}\left|\lambda \lambda _{n+k}\lambda \lambda _n\right|`$ (4)
$`=`$ $`N^2\mathrm{\Lambda }^3\mathrm{sin}\left({\displaystyle \frac{\pi k}{N}}\right),k=1,2,\mathrm{},N,`$
(note that $`T_{n,n+k}`$ is $`n`$-independent). The similarity between Eqs. (2) and (4) is apparent. This becomes more than a mere similarity if one accepts our qualitative picture: we suggest that $`k`$-walls can be thought of as being “composed” of fluctuating $`k`$-strings connected by baryon vertices (junctions of $`N`$ strings). This picture originated from the observation that the wall tension scales as $`N`$, at large $`N`$. Moreover, it is supported by the recent finding  that a level $`N`$ Chern-Simons theory lives on the wall.

Indeed, if our picture is correct, one can easily show that

$$T_k\sigma _k(\mathrm{\Lambda }N)+\text{subleading corrections},$$
(5)
which leads directly to Eq. (2) for the $`k`$-string tension. We can also reverse the logic: if Eq. (2) is indeed a good approximation to the $`k`$-string tension of $`𝒩=1`$gluodynamics — a $`k`$-wall can be well approximated by a net of $`k`$-strings.

The organization of this paper is as follows: in Sect. 2 we explain why SU($`N`$) gauge dynamics leads to $`1/N^2`$ corrections to the leading $`k`$-string tension. In Sect. 3 we present our model and provide supporting arguments both from field theory and string theory. Section 4 is devoted to analysis of the $`k`$ dependence of binding forces versus $`N`$ dependence. A remark concerning non-supersymmetric Yang-Mills theories is presented in Sect. 5. In Sect. 6 we explain why the two dimensional case and the strong coupling lattice expansion are special. Section 7 is devoted to concluding remarks.

## 2 Corrections: $`\mathrm{𝟏}\mathbf{/}𝑵`$ or $`\mathrm{𝟏}\mathbf{/}𝑵^\mathrm{𝟐}`$?

At $`N=\mathrm{}`$ both $`k`$-walls and $`k`$-strings present ensembles of $`k`$ noninteracting constituents — elementary walls and fundamental strings, respectively. The binding emerges as a subleading in $`1/N`$ effect. The Casimir scaling predicts it at level $`1/N`$ while the sine formula at level $`1/N^2`$. In both cases the binding is weak at large $`N`$.

The Casimir scaling was abstracted from various models in which confinement is due to a one-gluon exchange 222The quadratic Casimir coefficient $`C_R`$ is defined as $`T^aT^a=C_R\times 1_R`$ where $`T^a`$ stands for the SU($`N`$) generators in the representation $`R`$ while $`1_R`$ is the unit matrix in the same representation. The color structure of the one-gluon exchange is proportional to $`C_R`$. (perhaps, appropriately modified in the infrared domain). In Sect. 6 we discuss an example — two-dimensional Yang-Mills theory. It enjoyed considerable numerical support from lattice simulations . It is also obtained in the lattice strong coupling ($`1/g^2`$) expansion.

The sine law was motivated by various investigations of the Seiberg-Witten model and, almost simultaneously, from the string theory side. Equation (2) was first derived by Douglas and Shenker  as the QCD string tension in the softly broken $`𝒩=2`$Yang-Mills theory 333The original Douglas-Shenker formula is $`\sigma _k=Nm\mathrm{\Lambda }\mathrm{sin}\left(\pi k/N\right)`$. Corrections of the order $`O(m^2)`$ to this expression were studied in Ref. . Note that the adjoint mass parameter $`m`$ in Ref.  differs from that in Ref.  by a factor of $`N`$. The large $`N`$ scaling in softly broken $`𝒩=2`$is not straightforward since the lightest “$`W`$ boson” masses are not $`N`$ independent; in fact, they are of the order $`O(\mathrm{\Lambda }/N^2)`$. At $`N\mathrm{}`$ the description of the low-energy physics based on the U(1)N-1 limit inherent to the Seiberg-Witten solution, becomes invalid. The condition of applicability of Eq. (23) in Ref.  is $`mN\mathrm{\Lambda }`$. . Then it was obtained in the context of MQCD  and, more recently, in the AdS/CFT framework . In the latter case, the sine formula (2) was found to be exact for the Maldacena-Nuñez background  and valid to a few percent accuracy in the Klebanov-Strassler background . Recent lattice simulations suggest  that the sine formula fits the $`k`$-string tension in pure Yang-Mills theory in four dimensions better than the Casimir formula.

Here we would like to address an aspect crucial for discriminating between the Casimir and sine laws, namely the $`N`$ dependence of the binding energy of $`k`$ fundamental strings. For simplicity we will use the example with $`k=2`$, although the argument is general and applicable for any $`k`$.

Start from two well-separated fundamental quark-antiquark pairs, as it is shown in Fig. 2. When the separation $`l`$ between two $`Q`$’s (or, which is the same, between two $`\overline{Q}`$’s) is large enough it is obvious that the tension of this configuration is just twice the fundamental tension $`\sigma _1`$. As we adiabatically move the pair on the left towards the pair on the right, the attraction between the flux tubes switches on, and at $`l<L/N`$ ($`L`$ is the length of the string, see Fig. 1b) the 2-string configuration of Fig. 1b becomes energetically favorable, see Appendix for a detailed derivation. When the separation $`l`$ becomes $`<\mathrm{\Lambda }^1`$ all remnants of 1-strings disappear. A similar process, described via supergravity, is given in . The quarks $`Q^i,Q^j`$ (as well as $`\overline{Q}_k,\overline{Q}_{\mathrm{}}`$) are in the mixed color state, symmetric plus antisymmetric, but this is unimportant because the $`k`$-string tension is supposed to depend only on the $`N`$-ality. It is perfectly consistent to consider the reducible two-index representation.

Now, we can proceed to analysis of the graphs responsible for the attraction of two 1-strings. First of all, it will be convenient to formally define the 2-string tension (the definition for $`k`$-string is similar). Consider two rectangular Wilson contours, $`C_1`$ and $`C_2`$, both lying in the $`\{xt\}`$ plane and separated by distance $`l`$ in the $`y`$ direction ($`z=0`$). The size of both contours is $`L\times T\mathrm{}`$, and they are parallel to each other. Each contour gives rise to the Wilson loop operator

$$𝒲[C_i]=\mathrm{tr}\mathrm{exp}\left(i_{C_i}A_\mu 𝑑x_\mu \right),i=1,2,$$
(6)
describing the time evolution of 1-string of length $`L`$. Two 1-strings are parallel, oriented in the $`x`$ direction and separated by an interval $`l`$ in the $`y`$ direction; $`z`$ is set to zero. Then we define

$$𝒲[C_1],𝒲[C_2]=\mathrm{exp}\left(\mathrm{\Sigma }_2(l)TL\right).$$
(7)
At $`l\mathrm{\Lambda }^1`$

$$\mathrm{\Sigma }_2(l)2\sigma _1,$$

while at $`l\mathrm{\Lambda }^1`$

$$\mathrm{\Sigma }_2(l)\sigma _2.$$

In field theory language the fundamental QCD string evolving in time can be viewed as a “fishnet” (Fig. 3). The attraction of the flux tubes is due to gluon exchanges connecting two planar “fishnets” (Fig. 4a). Note that the minimal number of gluons that are exchanged between the worldsheets is two, since one cannot transfer color between the flux tubes. It is rather obvious that the gluon exchanges are suppressed by $`1/N^2`$ since this is a non-planar contribution. Note that even gluons coupled to probe quarks do not produce $`1/N`$. Correspondingly, the sum of two Casimir coefficients, $`C_{\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }}+C_{\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }}`$, has no $`1/N`$. The factor $`1/N`$ occurs at the stage of division of the reducible representation into two irreducible, $`\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }=\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }\text{ }`$. This separation is irrelevant for our purposes. The 1-string attraction (per unit length) is determined by exchanges that are localized in space on the scale $`\mathrm{\Lambda }^1`$. How the middle parts of the long 1-strings interact is independent on details of endpoints which are separated from the middle part by distance $`L\mathrm{\Lambda }^1`$ — whether the quarks are symmetrized or antisymmetrized with respect to color, or none, does not matter. It must depend only on $`N`$-ality. In the general case of the $`k`$-string the quadratic Casimir is

$$C_R=kN+\underset{i}{}r_i^2\underset{i}{}c_i^2\frac{k^2}{N},$$
(8)
where $`r_i`$ and $`c_i`$ are the lengths of the rows and the columns, respectively, of the Young tableau of the representation $`R`$. As we have argued above for the $`2`$-string, in the general case the string tension should depend only on the $`N`$-ality and not on the specific representation — hence, it cannot depend on $`r_i`$ or $`c_i`$ which lead to potential $`1/N`$ dependences.

When the strings are separated by a large distance, $`l\mathrm{\Lambda }^1`$, it makes no sense to speak of the gluon exchanges between the fundamental strings. The force between well-separated 1-strings is controlled by the lightest glueball exchange (“scalar dilaton”), which is certainly $`1/N^2`$ effect.

In the AdS/CFT framework, the Wilson loop is described by a minimal surface  (the string worldsheet) that extends “inside” the AdS space,

$$𝒲=\mathrm{exp}\left(S_{\mathrm{NG}}\right),$$
(9)
where $`S_{\mathrm{NG}}`$ is the Nambu-Goto action. The $`k`$-string is described by $`k`$ coincident elementary worldsheets . Clearly, the string tension will acquire a factor $`k`$ at the level of free strings, $`\sigma _k=k\sigma _1`$. The interaction between string worldsheets in the bulk AdS is via an exchange of closed strings (see Fig. 4b) and this process is obviously proportional to $`g_{\mathrm{st}}^2`$ which translates into $`1/N^2`$. In fact, string theory predicts not only the right power ($`1/N^2`$), but also the right sign (minus): the flux tubes will attract due to an exchange of NS-NS fields.

## 3 The model

In this section we outline our model or, better to say, a heuristic picture which has been mentioned in the introduction. We use both field theory and string theory languages.

### 3.1 Field theory picture

The elementary wall tension in $`𝒩=1`$gluodynamics scales at large $`N`$ as $`N\mathrm{\Lambda }^3`$. One may ask how the factor $`N`$ appears in the theory where there are no fields in the fundamental representation of SU($`N`$), only in the adjoint. Ordinary solitons scale as $`N^2`$. This led Witten  to suggest that the BPS domain walls at hand are in fact QCD D-branes. A D-brane signature of the $`𝒩=1`$domain walls is that QCD strings can end on these domain walls  (see also ) and parallel walls can exchange glueballs (closed strings) between them .

This is no explanation on the microscopic field-theoretic level, however. In a bid to explain the linear $`N`$ dependence of the wall tension in a “natural way” we will assume that the wall presents a (fluctuating) network of interconnected $`N`$-string junctions, as in Fig. 5. It is known since long that $`N`$ fundamental strings can join each other in a baryon vertex. Let us assume that these nodes form a flat two-dimensional structure. Every node either emits or absorbs $`N`$ fundamental strings. The strings intertwine the nodes randomly (but in a planar way) creating an elementary domain wall. If the density of nodes is of order one per area $`\mathrm{\Lambda }^2`$ of the wall surface, then the tension will naturally scale as $`N`$.

Since the wall is made of $`N`$-string junctions we can relate the tension of the wall to the tension of the string. Indeed, on the one hand, the energy of the square with area $`\mathrm{\Lambda }^2`$ on the elementary wall is $`T_1\mathrm{\Lambda }^2`$, by definition. On the other hand, it is of the order of $`\sigma _1N\mathrm{\Lambda }^1`$. Thus, $`\sigma _1T_1(N\mathrm{\Lambda })^1`$. The axial charge of the wall is carried by the baryonic junctions (we discuss this issue in more details in the next subsection).

Now, let us pass to $`k`$-strings and $`k`$-walls. It is established that $`k`$ elementary walls form a bound state, the $`k`$-wall . It is also well established that the multiplicity of the $`k`$-wall is

$$\nu _k=\frac{N!}{k!(Nk)!}.$$
(10)
This is also the multiplicity of the antisymmetric $`k`$-index representation. On the other hand, as various arguments indicate, for $`N`$-ality $`k`$ the lowest energy configuration for two distant groups of $`k`$ fundamental quarks (antiquarks) corresponds to quarks in the antisymmetric representation of SU($`N`$). This is suggestive that the $`k`$-wall is built of the $`k`$-strings in the same way as the elementary wall of fundamental strings. The $`k`$ wall can be viewed as a flat two-dimensional fluctuating web of nodes each of which emanates or absorbs $`N`$ $`k`$-strings. Here we assume the existence of the $`k`$-string junctions, which can be viewed as bound states of 1-string junctions.

If so, we arrive at the relation (5). Unlike the $`k`$-wall tension which is given by the sine formula exactly, see Eq. (4), we do not expect the sine formula to be exact for the $`k`$-strings: the wall is a BPS object, whereas the QCD string is not.

A general function that satisfies the requirements: (i) symmetry under $`kNk`$; (ii) being even in powers of $`N`$; and (iii) $`\sigma _k`$ tending to $`k\sigma _1`$ at large $`N`$, can be written as follows:

$$N\mathrm{\Lambda }^2\underset{\mathrm{odd}l}{}C_l(N)\left(\mathrm{sin}\frac{\pi k}{N}\right)^l,$$
(11)
with $`C_1=1`$. Since the QCD string is non-BPS, apriori all $`C_l`$ are non-vanishing.

What can be said of corrections in the right-hand side of Eq. (5)? In the web of $`k`$ strings forming a $`k`$-wall, binding interactions in the direction transverse to the wall plane, which are $`k`$-dependent, are contaminated by interactions along the wall plane, which we expect to be $`k`$ independent. That is to say that we expect

$$\frac{\sigma _k}{k}\mathrm{\Lambda }^2\left(\frac{N}{k}\right)\mathrm{sin}\frac{\pi k}{N}=O(1/k).$$

If so, the corrections in the right-hand side of Eq. (5) are of order $`1/k`$. At large $`N`$ and $`k/N`$ fixed, these corrections are then subleading.

We would like to mention a possible difficulty in our model, a question to be addressed in the future 444A.A. thanks J. Barbón for addressing both the problem and its possible solution.. The 1-wall thickness is $`1/(\mathrm{\Lambda }N)`$ , whereas the flux-tube thickness is much larger, $`1/\mathrm{\Lambda }`$. That is, the QCD 1-string hardly fits the 1-wall in the perpendicular direction. The thickness of $`k`$-walls and $`k`$-strings has not yet been established. It might well be that the thickness of both of them at $`k/N`$ fixed and $`N\mathrm{}`$ is the same. This is another reason why our picture may be successful at large $`k`$ but definitely fails at small $`k`$.

The arguments above certainly do not have the status of a direct field-theoretical proof of Eq. (2) in $`𝒩=1`$gluodynamics. They are nevertheless supplementary and independent of other arguments, such as MQCD-based derivation (it does not apply to $`𝒩=1`$gluodynamics, but, rather, to unknown theories in the same universality class), or the supergravity argument (which holds for theories having a different ultraviolet content than $`𝒩=1`$gluodynamics). The picture we have conjectured is entirely within field theory per se.

### 3.2 String theory picture

From the string theory point of view our model is rather natural. For example, in the Polchinski-Strassler supergravity dual , domain walls are represented by wrapped D5 branes that look like D2 branes from the 4d point of view. The baryons are wrapped D3 branes that look effectively like D0 branes. It was even conjectured by Polchinski and Strassler that “an assembly of baryons can be arranged into a spherical domain wall!”.

In the type IIA realization of $`𝒩=1`$gluodynamics by Acharya and Vafa , domain walls are represented by wrapped D4 branes and baryons as wrapped D2 branes.

In both realizations  the wall looks like a D2 brane and the baryon-vertex as a D0 brane. We suggest that the D2 brane is made out of D0 branes and fundamental strings that connect them.

Indeed, according the Acharya-Vafa  there is a level $`N`$ Chern-Simons (CS) term on the wall. The source of this term is the interaction term of the D4 with a RR bulk field. Since the D4 wraps an $`S^2`$ with a total RR flux of $`N`$ units, we get a level $`N`$ CS term in the 2+1 theory.

The CS term can be viewed as a baryon vertex, if the field strength on the domain wall is replaced by a delta function. This is exactly what we obtain by wrapping a D2 over $`S^2`$. So, the the wrapped D4 can be thought of as made out of D2 branes: both serve as a source for $`N`$ fundamental strings.

To conclude, we suggest that the wall (a D-brane) is made out of a net of lower dimensional D-branes and the strings that connect them. The tension of the wall is due to the tension of the strings (but also due to the tension of the D0 branes).

The axial charge of the wall, that is the RR charge of the D2 brane, is due to the RR charge of the D0 branes (the baryon vertices). This should explain why the order parameter $`\lambda \lambda `$ changes its phase when one pierces the wall in passing from left to right or vice versa.

It is difficult to understand how the wall, which is a BPS object, is built from non-BPS constituents (recall that even the wrapped D2 is not BPS). It means that our construction is approximate. At large $`k`$, however, the corrections are expected to be small.

The picture that we advocate in this section is obviously similar to Myers effect .

## 4 $`𝒌`$ dependence versus $`𝑵`$ dependence

In Sect. 2 we discussed in detail the structure of the $`1/N`$ corrections responsible for the binding of $`k`$ 1-strings into a $`k`$-string. The heuristic picture of “$`k`$-strings as building blocks for $`k`$-walls,” discussed in detail in Sect. 3, leads, at large $`k`$, to the sine law, Eq. (2), for the $`k`$-wall tension, which implies not only a very special $`N`$ dependence, but a special $`k`$ dependence too. This $`k`$ dependence may seem counterintuitive, at first sight. Our task is to invert the argument and see whether we can learn anything new from this analysis.

Let us start from the $`k`$-wall tension (4), which is the exact result of $`𝒩=1`$gluodynamics. (In the remainder of this section, for simplicity, we put $`\mathrm{\Lambda }=1`$.) Expanding the sine we get

$$T_k=N\pi k\frac{\pi ^3}{6}\frac{k^3}{N}+\frac{\pi ^5}{120}\frac{k^5}{N^3}\mathrm{}.$$
(12)
The first term represents $`k`$ noninteracting 1-walls, while the second and higher terms are due to a binding force. Let us examine the second term, proportional to $`k^3/N`$. The $`N`$ dependence tells us that it is due to a binary interaction, since the domain walls are QCD D-branes, see Ref. . Naively one would then require a coefficient proportional to $`k^2`$ rather than $`k^3`$, which is just a combinatorial factor. The exact formula tells us that this is impossible. What went wrong?

When we have an ensemble of $`k`$ constituents with binary interactions (with a coupling $`g^2`$) bound in a “compound nucleus,” the binding energy scales as $`g^2k^2`$ only provided that the size of the system and the coupling $`g`$ are $`k`$-independent. This is what happens, for instance, in Witten’s picture of baryons . However, in the case of the domain walls, we have an ordered system along the line, with a non-universal coupling 555We thank A. Ritz who pointed out to us the importance of the wall ordering and non-universality of the interaction force.. The coupling of a wall to its $`\mathrm{}`$-th neighbor is $`\mathrm{}/N`$. The sum over all possible pairs yields the $`k^3`$ behavior. A similar $`k^3`$ behavior is expected in a one-dimensional system with size $`k`$ and a linear potential between pairs. Other examples of one-dimensional ordered $`k`$-body systems with the ground state energy scaling as $`k^3`$ are known in the literature, see e.g. .

As we pass to $`\sigma _k`$, the situation may be rather similar. In this case the sine law implies

$$\sigma _k=\pi k\frac{\pi ^3}{6}\frac{k^3}{N^2}+\frac{\pi ^5}{120}\frac{k^5}{N^4}\mathrm{}.$$
(13)
Again, the $`N`$ dependence of the term $`k^3/N^2`$ has the structure typical of binary interactions. A “natural” $`k`$ dependence in this case, as was mentioned, is $`k^2`$. This “natural” $`k^2`$ factor follows from a picture of a “compound state” with a typical size being $`k`$-independent. Basing on the lesson of $`k`$-walls we are inclined to think that a more complicated $`k^3`$ scaling takes place due to a $`k`$-dependence of a typical size of the cross-section of the $`k`$-string.

## 5 What can be said about non-supersymmetric gauge theories?

Above we presented a model yielding a relation between the $`k`$-wall and $`k`$-string tensions in $`𝒩=1`$gluodynamics. It is natural to ask now about non-supersymmetric gauge theories, in particular, the orientifold theory discussed in Ref. . In this theory, the gluino adjoint field is replaced by a Dirac two-index field in the antisymmetric representation, which, obviously, makes it non-supersymmetric. The orientifold theory was shown  to be planar equivalent to $`𝒩=1`$gluodynamics in the mutually overlapping sectors. At large $`N`$ both have $`N`$ discrete vacua and domain walls of a very similar structure. This may suggest that the $`k`$-string tension in the non-supersymmetric orientifold theory is described by the same sine formula as in $`𝒩=1`$gluodynamics.

At first sight this suggestion looks heretical. Indeed, in $`𝒩=1`$gluodynamics any $`k`$-index source cannot be screened, and, therefore, develops a string. On the other hand, in the orientifold theory, any source with even $`k`$ can be completely screened by dynamical quarks. Any source with odd $`k`$ can be almost screened — only one fundamental index remains unscreened. Common wisdom prompts one that there is no place for such quantity as $`\sigma _k`$ in this theory.

Let us remember, however, that our argument in favor of the sine formula refers to large $`k`$, namely, $`kN`$ at $`N\mathrm{}`$ (we can obtain no result otherwise). At large $`k`$, in order to screen the $`k`$-index source, one has to (pair)produce a large number of dynamical quarks, scaling as $`N`$, from the vacuum. This process is suppressed, presumably exponentially, as $`e^{Ck}`$ where $`C`$ is a positive number (we are certain that it is at least power suppressed). Thus, at large $`k`$ there is confinement in the orientifold theory, $`\sigma _k0`$, and, according to our hypothesis, obeys the sine law.

## 6 Why two-dimensional Yang-Mills theory
and strong coupling lattice expansion
are special?

In two-dimensional Yang-Mills theory the “$`k`$-string tension” is known exactly, and it obeys the Casimir scaling, $`\sigma =g^2C_R`$. A question which immediately comes to one’s mind is “what makes two-dimensional formula special?”

The answer is as follows. Genuine strings, with local interaction (such as those one deals with in four dimensions) never develop in two dimensions. The two-dimensional Yang-Mills theory (in the axial gauge) is free, Gaussian. Non-linearity is absent, and so are transverse dimensions. Confinement is due to the one-gluon exchange (instantaneous in time) which provides a linear potential with the coefficient proportional to the Casimir operator $`C_R`$. As a reflection of the absence of the bona fide strings in two dimensions, please, observe that the “$`k`$-string tension” depends in this case on the specific representation and not merely on the $`N`$-ality.

The same situation takes place in a variety of ad hoc four-dimensional models where (a modified) one-gluon exchange is postulated to be responsible for confinement. In these models the gluon propagator at small momenta is assumed to scale as $`1/p^4`$ rather than $`1/p^2`$. This certainly provides a linear confinement with the $`C_R`$ coefficient. This approach is totally inconsistent with our arguments.

The situation in (four-dimensional) lattice strong coupling expansion  is similar to that in two-dimensional Yang-Mills theory. As well-known, see e.g. , the strong coupling Wilson expansion implies a linear confinement with the coefficient in front of the linear potential determined by $`C_R`$. The “1-strings” do not interact “in the bulk.” Therefore, we do not have a bona fide 1-string binding of the type we expect in actual four-dimensional Yang-Mills theory, where the scale parameter is dynamically generated, and the attraction of 1-strings (per unit length) is localized along the string.

## 7 Discussion and conclusions

The main thrust of this paper is on the model presenting the BPS $`k`$-wall in $`𝒩=1`$gluodynamics as a planar network of baryonic vertices (nodes) connected by $`N`$ $`k`$-strings. The network is irregular and fluctuating. The model is admittedly heuristic and qualitative. Taking it at its face value, however, one can get a relation between the $`k`$-wall tension which is exactly known, and the $`k`$-string tension.

Our relation implies the Douglas-Shenker sine formula. Irrespective of particular models is the result we have proven en route: the $`1/N`$ corrections to the free string limit, $`\sigma _k=k\sigma _1`$, run in powers of $`1/N^2`$ rather than $`1/N`$. This rules out the Casimir scaling. In general, models with linear confinement basically fall into two categories. The coefficient in front of the linear term in the potential between two probe objects in the given model may either depend on a particular color representation of the probe object, or only on the $`N`$-ality. In the first class of models corrections to $`\sigma _k=k\sigma _1`$ run in powers of $`1/N`$. In the second class, which includes four-dimensional Yang-Mills theory, corrections run in powers of $`1/N^2`$. Note that in the first class of models, it is wrong to label the string tension only by the $`N`$-ality $`k`$. One should indicate the corresponding Young tableau for the particular color representation of the probe object.

The central question in the issue of the $`k`$-string tension is the nature and size of corrections to the sine formula. We presented an argument showing that at $`k/N`$ fixed and $`N\mathrm{}`$ these corrections are suppressed by $`1/k`$ factors, i.e. suppressed parametrically. On the other hand, one of the backgrounds considered in Ref.  (the Klebanov-Strassler background ) leads to corrections to the sine formula which are strongly suppressed numerically, but not parametrically. Is it due to the fact that the ultraviolet behavior of the AdS/CFT models is different from that in $`𝒩=1`$gluodynamics? The question remains open. Moreover, recently it was argued  that in (1+2)-dimensional Yang-Mills theory corrections to the sine formula are so large that they, in fact, convert it into a (well) approximated Casimir formula for the background of Cvetič et al. , an analog of the Klebanov-Strassler background. It is curious that for the (1+2)-dimensional analog of the Maldacena-Nuñez supergravity background (see Ref. ) a sine formula is suggested in Ref. . From our standpoint, the only difference between the (1+2)-dimensional and (1+3)-dimensional gauge theories is due to the fact that in 1+3 dimensions the mass scale is dynamically generated (via dimensional transmutation), while in 1+2 dimensions the mass scale is given by the square of the gauge coupling constant. In both cases non-linearities are well-developed, and the spacial string structure is “local.” In other words, the Casimir scaling behavior looks suspicious, and, in fact, we expect that in 1+2 dimensions large-$`N`$ corrections to $`\sigma _k=k\sigma _1`$ run in powers of $`1/N^2`$, much in the same way as in 1+3 dimensions.

It is important to note that our consideration is fully invertible. If in the future someone succeeds in deriving the Douglas-Shenker sine formula from other principles, this will simultaneously substantiate our picture of the BPS domain $`k`$-walls made of fluctuating networks of $`k`$-strings.

ACKNOWLEDGMENTS

We thank L. Alvarez-Gaumé, J. Barbón, P. Di Vecchia, and G. Veneziano for numerous discussions. Very useful communications with C. Herzog, I. Kogan, K. Konishi, P. Rossi, A. Turbiner, E. Vicari and A. Zaffaroni are gratefully acknowledged. We wish to thank H. Panagopoulos for pointing out a mistake in the appendix. Special thanks go to I. Klebanov, M. Lüscher, A. Ritz and M. Strassler for insightful remarks.

The work of M.S. is supported in part by DOE grant DE-FG02-94ER408.

## Appendix

In this appendix we calculate the distance where two 1-strings merge into a 2-string (see Fig. 1b). Let us denote the angle between the two 1-strings by $`2\alpha `$. Then the forces on the junction yield

$$\sigma _2=2\sigma _1\mathrm{cos}\alpha .$$
(A.1)
Assuming the sine formula (2) for the string tension, we obtain

$$\alpha =\frac{\pi }{N},$$

which is physically reasonable: in the large $`N`$ limit the two strings hardly interact, and the “merging angle” should vanish.

Comparing the energy of the two separate 1-strings (Fig. 2) with the energy of the configuration in Fig. 1b we arrive at

$$2\sigma _1L=4\sigma _1\frac{l}{2\mathrm{sin}\alpha }+\sigma _2\left(L\frac{l}{2\mathrm{tan}\alpha }\right).$$
(A.2)
Now, by substituting the sine formula (2) and the angle $`\alpha =\frac{\pi }{N}`$ we obtain

$$L\left(1\mathrm{cos}\frac{\pi }{N}\right)=l\left(\frac{22\mathrm{cos}\frac{\pi }{N}}{2\mathrm{sin}\frac{\pi }{N}}\right).$$
(A.3)
Thus, in the large $`N`$ limit, the critical distance is

$$l=L\frac{\pi }{2N}.$$
(A.4)


format: text

text:
# A Geometric Theory of Diblock Copolymer Phases

## Abstract

We analyze the energetics of sphere-like micellar phases in diblock copolymers in terms of well-studied, geometric quantities for their lattices. We argue that the A15 lattice with $`Pm\overline{3}n`$ symmetry should be favored as the blocks become more symmetric and corroborate this through a self-consistent field theory. Because phases with columnar or bicontinuous topologies intervene, the A15 phase, though metastable, is not an equilibrium phase of symmetric diblocks. We investigate the phase diagram of branched diblocks and find that the A15 phase is stable.

The ability to control the self-assembly of complex lattices by manipulating molecular architecture remains an essential aspect in the creation of new, functional materials. With only a few tunable parameters, diblock copolymer melts exhibit a wide variety of equilibrium phases which can be understood via the mean-field Gaussian chain model of “AB” diblock copolymers composed of immiscible A and B blocks bates\_sci1 ; mat\_jphys . Indeed, in a system where the A and B-blocks are otherwise identical, there are only two thermodynamic variables, $`\varphi `$, the volume fraction of $`A`$ type monomers, and $`\chi N`$, where $`\chi `$ is the Flory-Huggins parameter characterizing the repulsive interactions between the A- and B-type monomers and $`N`$ is the degree of polymerization bates\_arpc . In this letter, we present a model which predicts that the the A15 (shown in Fig. 1a) lattice of diblocks is stable relative to other sphere-like phases for sufficiently large $`\varphi `$ or, in other words, sufficiently symmetric diblocks. We corroborate this prediction by recalculating the phase diagram for symmetric diblocks (Fig. 1b) via a self-consistent field theory (SCFT) for diblock copolymer melts mat\_sch\_prl .

The “classical” diblock phases are well-understood: near the order-disorder transition (ODT), Leibler developed a Landau-like theory in the weak-segregation regime to establish the stability of a body-centered cubic (BCC) phase, a hexagonal phase of columns and a lamellar phase leibler\_macro . Moreover, Semenov’s picture of spherical micelles interacting through a disordered copolymer background when $`\varphi 1`$ accounts for the appearance of the face-centered cubic (FCC) lattice near the ODT in the mean-field phase diagram sem\_macro . The more exotic gyroid phase was discovered hajduk\_macro\_94 ; hajduk\_macro\_97a ; hajduk\_macro\_97b  and was explained successfully by Matsen and Schick via SCFT mat\_sch\_prl . In our study of the A15 lattice, we find that the hexagonal and gyroid phases intervene and thus there should be no stable A15 lattice for simple diblocks. However, sphere-like topologies are favored by branched diblock copolymers olmsted\_macro\_98 ; gido\_macro ; pickett  and dendritic polymers percec ; percec2 ; with this in mind we predict that sphere-like phases are stabilized and that the A15 phase is a ground state for this class of structures. By implementing, to our knowledge, the first full SCFT treatment of branched molecules (shown in Fig. 1c) we have verified our theory.

In the dilute regime, Semenov’s picture treats each micelle as an undistorted sphere so that the outer block extends to a spherical unit cell of radius $`R_S`$. This unit-cell approximation provides a lower bound for the free energy of the sphere-like phases olmsted\_macro\_98 . However, when the micelles assemble into a periodic structure, the incompressibility of the melt allows no interstitial gaps and the spheres must deform into the Voronoi or Wigner-Seitz cells of the corresponding lattice. Our analysis will be in the strong-segregation limit, away from the ODT where fluctuation effects are less important. For small $`\varphi `$, the A-block will form the center of each sphere-like micelle. As a gedanken experiment, we increase $`\varphi `$ while maintaining the topology and keeping the A-block on the inside. In the most extreme limit, $`\varphi 1`$ and the A-blocks are surrounded by a vanishingly thin B-block coat.

The free energy of strongly segregated diblock configurations of spherical geometry arises from the tension in the AB interface and the stretching of the polymers. Though it may appear that the curvature of the interface must be considered, in neat systems the curvature energy is completely accounted for by stretching through the incompressibility constraint mat\_jphys . The energy of the AB interface is proportional to its surface area $`\mathrm{\Sigma }`$ (and $`\sqrt{\chi }`$ in the strong segregation limit olmsted\_prl\_94 ; olmsted\_macro\_98 ). As illustrated in the insets to Fig. 2, when $`\varphi `$ grows, the A-blocks in the center of the micelle fill a large volume and hence the curvature of the AB interface is small. As a result, the interface is easily deformed and we expect that it will adopt the shape of the Voronoi cell. A dimensionless measure of the surface energy $`\sqrt{\chi }\mathrm{\Sigma }`$ is

$$𝒜=\frac{\mathrm{\Sigma }}{\mathrm{\Sigma }_S}$$
(1)
where $`\mathrm{\Sigma }_S`$ is the area of the interface for a spherical micelle of the same volume. This ratio may be rewritten as $`𝒜_X=\gamma (X)/(36\pi )^{1/3}`$ where $`\gamma (X)`$ depends on the lattice $`X`$ and relates the area to the volume $`V`$ of the Voronoi cell: $`\mathrm{\Sigma }=\gamma (X)V^{2/3}`$. It is conjectured that an A15 lattice of equal volume cells minimizes $`\gamma `$ weaire  and it is known that $`\gamma (\mathrm{A15})=5.297<5.315=\gamma (\mathrm{BCC})<\gamma (\mathrm{FCC})=5.345`$ note1 ; jms . This fact can be used to argue the stability of the A15 phase in fuzzy colloidal systems kamien\_prl  and is crucial to the analysis here. The area per unit volume scales as $`R_S^1`$ and so the surface tension contributes $`𝒜/R_S`$ to the free energy density.

The second contribution to the free energy arises from the stretching of the polymers to fill the cell. Due to incompressibility, the number of chains in each wedge of solid angle $`d\mathrm{\Omega }`$ is proportional its volume, $`\frac{1}{3}R^3(\mathrm{\Omega })d\mathrm{\Omega }`$, where $`R(\mathrm{\Omega })`$ is the distance to the boundary. Since the stretching energy for both blocks of chains in this wedge is proportional to $`R^2(\mathrm{\Omega })`$ olmsted\_prl\_94 ,

$$_X=\frac{_\mathrm{\Pi }𝑑\mathrm{\Omega }R(\mathrm{\Omega })^5}{4\pi R_S^5}$$
(2)
is a dimensionless measure of the stretching relative to the stretching in a sphere of radius $`R_S`$ with the same volume as the Voronoi cell $`\mathrm{\Pi }`$. This integral is proportional to the moment:

$$G(X)=\frac{_\mathrm{\Pi }d^3RR^2}{3\left(_\mathrm{\Pi }d^3R\right)^{5/3}}=\frac{3^{2/3}}{5(4\pi )^{2/3}}_X$$
(3)
which has been well-studied Sloane  in the context of the quantizing problem: $`G(\mathrm{BCC})=0.078543<0.078745=G(\mathrm{FCC})=G(\mathrm{A15})`$ moment . The stretching energy per chain (or per unit volume) scales as $`R_S^2`$ and so the free energy contribution from stretching is proportional to $`R_S^2`$. The prefactor of this term will, in general, depend on the topology of the micelles and $`\varphi `$ olmsted\_prl\_94  but for the structures we consider, this prefactor does not change.

Putting these two effects together, we find a Flory-like free energy density:

$$f\frac{𝒜_X}{R_S}+_XR_S^2$$
(4)
Minimizing over $`R_S`$, we find that $`f=f_0\left[_X𝒜_X^2\right]^{1/3}\gamma ^{2/3}G^{1/3}`$ where $`f_0`$ is the energy of the spherical micelle olmsted\_prl\_94 . It follows, for instance, that as $`\varphi `$ grows, the BCC lattice is lower in energy than the FCC lattice since $`\gamma (\mathrm{BCC})<\gamma (\mathrm{FCC})`$ olmsted\_macro\_98 . We find that the A15 lattice is lower in energy still: $`f_{A15}=1.0707f_0<1.0722f_0=f_{BCC}<f_{FCC}=1.0772f_0`$. It should be noted that a more detailed, self-consistent treatment olmsted\_macro\_98  yields the same free energy (4) and the same numerical results given here for the BCC and FCC lattices. We have thus established a fundamental and unavoidable geometric frustration between the stretching and interfacial energies – the BCC lattice minimizes $`G`$ and the A15 lattice minimizes $`\gamma `$. We note that since the A15 lattice has two distinct sites, it is possible for their corresponding cells to adopt different volumes to lower the energy further. Indeed, by adjusting the Voronoi cells $`G(\mathrm{A15})`$ and $`\gamma (\mathrm{A15})`$ can be lowered moment ; jms , ultimately lowering $`f_{A15}`$ by a further 0.03%.

As $`\varphi `$ decreases the minority region shrinks and the curvature grows, leading to a larger restoring force to the optimal, spherical shape. In this case the connectivity of the A-blocks to the B-blocks would require a more detailed analysis, such as the “kinked path” ansatz of Milner and Olmsted olmsted\_macro\_98 . Since the BCC lattice minimizes the stretching energy it is not surprising that it is the equilibrium phase at smaller $`\varphi `$.

Because we assumed that the AB interface is perfectly flat, our calculation puts upper limits on the free energies of these sphere-like phases. Nonetheless, our argument suggests that as $`\varphi `$ grows, the A15 phase should become the more stable sphere-like phase. To critically test our theory, we employed the SCFT implementation of Matsen and Schick to compare the free energy of a phase with the $`Pm\overline{3}n`$ symmetry to the free energy of the other sphere-like phases of diblock melts mat\_sch\_prl . This scheme has the advantage of providing numerically exact results using a Fourier basis of a given symmetry and requires significantly less computing power than is required to achieve an equivalent precision with a numerical real-space approach fred\_prl\_99 . The efficiency of this method allows us to explore the entire phase diagram and, because we choose the symmetry of the basis we can quickly compare three-dimensional lattices of different symmetries, even in regimes where columnar, lamellar and gyroid phases are the ground states mat\_bates\_macro\_96 . Note that when considering close-packed lattices, hexagonal close-packed and FCC lattices have degenerate free energies and so we use the $`Fm\overline{3}m`$ basis only. The first result of our calculation shows that as $`\varphi 0`$ the AB interface is spherical and as $`\varphi `$ grows, the interface deforms significantly into the shape of the Voronoi cell, as shown in Fig. 2. This confirms our intuitive discussion about the AB interface.

In order to compute the free energy of all phases within $`0.005\%`$ for $`\chi N40`$ we required up to 760 basis functions. This level of precision allowed us to delineate the phase boundaries to within $`\pm 0.001`$ for $`\varphi `$ and $`\pm 0.01`$ for $`\chi N`$. Our calculation corroborates our Flory-like theory and shows that the A15 lattice is the most stable three-dimensional lattice for sufficiently large $`\varphi `$, as shown in Fig. 3a. In addition to the known phases for symmetric diblock copolymers, we also computed the boundaries at which the free energies of the three candidate sphere-like phases crossover. We have reproduced the boundary between the BCC and FCC phases reported by Matsen and Bates mat\_bates\_macro\_96 , and have also found the boundaries at which the free energy of the A15 lattice becomes lower than that of the of FCC and BCC phases, respectively. Thus, we see that the A15 lattice is the stable sphere-like phase as $`\varphi 1`$. Note that the boundary between BCC and A15 terminates at $`\varphi =0.390`$ and $`\chi N=15.86`$ because at this level of segregation for $`\varphi >0.390`$ the $`Im\overline{3}m`$ sphere-like phase melts.

Having considered the A15 lattice, it is natural to consider other periodic arrangements of spheres. We used the same SCFT method to compute the free energy of sphere-like micelles assembled into the simple cubic (SC) and diamond (D) lattice, with $`Pm\overline{3}m`$ and $`Fd\overline{3}m`$ symmetries respectively. For example, at $`\chi N=17.0`$ and $`\varphi =0.26`$ the free energies per chain in the BCC, FCC, A15, SC and D phases are $`3.2455`$, $`3.2459`$, $`3.2461`$, $`3.2568`$ and $`3.2701`$, respectively in units of $`k_BT`$. This trend continues into the region where sphere-like phases are not stable: at $`\chi N=17.0`$ and $`\varphi =0.31`$ the free energies per chain of the A15, BCC, and FCC phases are $`3.6107`$, $`3.6120`$, and $`3.6158`$, respectively. At this point of the phase diagram the free energy per chain of the SC phase is $`3.6295`$ and the D phase of spheres becomes unstable. The free energies of the BCC, FCC, and A15 phases remain within $`1\%`$ of each other over the entire region of the phase space we explored while the SC and D sphere-like phases are never the lowest energy phases.

Though the A15 lattice will not be observed in neat linear diblock melts, our calculation suggests that if the sphere-like phases were stabilized it would persist as an equilibrium state. One way to stabilize sphere phases for more symmetric diblocks is to change the architecture of the molecule. For instance, if one block of the copolymers is branched, the stretching energy combined with incompressibility will favor dividing surfaces which are curved over a substantial portion of the phase diagram. This was predicted by Olmsted and Milner for miktoarm block copolymers olmsted\_macro\_98  and later observed gido\_macro . Similarly, calculations by Pickett for multiply branched diblocks predict the same generic effect pickett . We have implemented a SCFT algorithm to explore the phase diagram of branched diblocks with a linear A-block connected to $`n`$ B-blocks, each of which are connected to $`n`$ B-blocks, etc. for $`g`$ generations so that the final generation has $`(g1)n`$ B-blocks (the $`g=1`$ system is pure A). We will report elsewhere on the details of our calculation tobepub  but it closely follows the original analysis of Matsen and Schick mat\_sch\_prl . Because of the time required and numerical intensity of the calculation, we have focussed first on a $`g=3`$ generation diblock with $`n=2`$ blocks at each branch as a “proof-of-principle” for both our theoretical argument and our algorithm. As shown in Fig. 3b, we find that sphere-like phases are stable over a greater range of $`\varphi `$ and that the A15 is a stable phase at values of $`\varphi `$ larger than those for which the BCC phase is stable – precisely what we would expect from our geometric theory. It is also worth noting that for this region of the phase diagram, the gyroid is the equilibrium structure for this system, and the double-diamond or hexagonally-perforated lamellar phases are only metastable as in linear diblocks.

By employing purely geometric quantities we have argued that the A15 lattice should be the lowest energy sphere-like micelle phase of diblock copolymers as the blocks become more and more symmetric. Through a SCFT calculation we have corroborated our theory though we found that where the A15 lattice was stable, non-spherical columnar or gyroid phases were the ground states of the diblock melt. By considering branched diblocks which favor sphere-like phases, we have found via SCFT that the A15 is an equilibrium phase of branched diblocks with sufficiently large (three) generations. Further work will fully map out the phase diagram of branched diblocks as function of molecular geometry and topology.

###### Acknowledgements.

It is a pleasure to thank V. Percec, A. Yodh and P. Ziherl for stimulating discussions. We are indebted to D. Duque, M. Matsen and M. Schick for supplying us with their numerical code. This work was supported by NSF Grant DMR01-02459, the Donors of the Petroleum Research Fund, Administered by the American Chemical Society and a gift from L.J. Bernstein.


text:
# How to proceed with nonextensive systems at thermally stationary state?

## 1 Introduction

Although scientists apply Boltzmann-Gibbs statistics (BGS), or its logarithmic microcanonical entropy $`S=\mathrm{ln}W`$ ($`W`$ is the phase space volume, Boltzmann constant $`k=1`$) and exponential probability distributions $`pexp(\beta H)`$ ($`H`$ is Hamiltonian), to systems having long range interaction or finite size, this classical statistical theory, from the usual point of view, remains an additive theory in the thermodynamic limits, i.e., the extensive thermodynamic quantities are proportional to its volume or to the number of its elements. However, the systems having finite size or containing long range interaction may have nonextensive and nonadditive energy or entropy111A clear discussion of these two concepts is given in . Hence the applications of BGS to these systems have led to a belief that $`S=\mathrm{ln}W`$ or $`exp(\beta H)`$ is universal, at least for systems at thermodynamic equilibrium.

During the last years, the development of a nonextensive statistical mechanics (NSM) proposed by Tsallis intensified this debate. Polemics take place within NSM to decide whether or not one should use nonadditive energy with nonadditive entropy and whether a nonextensive theory should be based on the independence of subsystems of $`N`$-body systems. The reader will find that these problematics are tightly related to the self-consistence and the validity of the theory for systems at stationary state222We would like to indicate here that, according to the actual understanding, NSM applies only to non-equilibrium systems, but from the theoretical point of view, the exact discussions of the formal structure of NSM, of the zeroth law of thermodynamics, of heat and work and of meta-equilibrium state within NSM are formally consistent with the principles of the equilibrium thermodynamics.. On the other hand, it is just partially due to some fundamental problems of the theory during its development that the new nonextensive statistics has met reticence among many physicists.

Very recently, arguments have been forwarded to say that Tsallis entropy should be rebuffed for equilibrium nonextensive systems. This affirmation is based on, among others, the works using additive energy to define equilibrium (or meta equilibrium) and temperature which leads to the equivalence of the nonextensive Tsallis entropy and the extensive Rényi one. In this paper, we would like to show that : 1) additive energy should be considered as an approximation and is not appropriate for discussing fundamental questions such as the validity of NSM; 2) stationary $`N`$-body systems with nonadditive energy or entropy should be, in principle, described by generalized statistics whose composition nature is prescribed by the existence of thermodynamic stationarity. The nonextensive statistics may be Tsallis or Rényi one which is naturally associated with nonadditive energy.

## 2 Some consequences of additive energy

Additive energy formalism of NSM appeared with the study of thermodynamic stationarity and of zeroth law within the third version of NSM using escort probability. This formalism is actually more and more accepted in NSM, even for the fundamental derivation of Tsallis statistics from first principles for finite systems.

One of the important arguments for rejecting Tsallis entropy

$$S^T=\frac{W^{1q}1}{1q}$$
(1)
from the study of microcanonical systems at equilibrium is based on the results obtained by using additive energy $`E(A+B)=E(A)+E(B)`$ for two noninteracting subsystems $`A`$ and $`B`$ of a composite system $`A+B`$ satisfying joint probability $`p(A+B)=p(A)p(B)`$ (or $`W(A+B)=W(A)W(B)`$ for microcanonical ensemble) (as in BGS, this additivity seems justified by the product joint probability which implies independence of $`A`$ and $`B`$). Only under this condition, one gets an explicit entropy nonadditivity

$$S^T(A+B)=S^T(A)+S^T(B)+(1q)S^T(A)S^T(B).$$
(2)
Then, if $`A+B`$ is isolated, thermal equilibrium can be reached with $`\beta (A)=\beta (B)`$. Here the inverse temperature $`\beta `$ is given by

$$\beta =\frac{1}{1+(1q)S^T}\frac{S^T}{E}.$$
(3)
Toral et al indicated that this temperature was identical to that within Boltzmann thermo-statistics, i.e.

$$\beta =\frac{1}{1q}\frac{\mathrm{ln}[1+(1q)S^T]}{E}=\frac{\mathrm{ln}W}{E}=\frac{S}{E}$$
(4)
for microcanonical ensemble. So in this case, the physically significant entropy is the Boltzmann one instead of Tsallis one. Eqs.(1) and (2) turn out to be useless, as noticed by Gross.

Toral’s result can be extended to canonical ensemble with

$$S^T=\frac{1_ip_i^q}{1q}$$
(5)
satisfying Eq.(2), where $`p_i`$ is the probability that the system is at the state labelled by $`i`$. We can see :

$$\beta =\frac{1}{1q}\frac{\mathrm{ln}[1+(1q)S_q]}{E}=\frac{1}{1q}\frac{\mathrm{ln}_ip_i^q}{E}=\frac{S^R}{E}$$
(6)
where

$$S^R=\frac{\mathrm{ln}_ip_i^q}{1q}$$
(7)
is Rényi entropy which is additive $`S^R(A+B)=S^R(A)+S^R(B)`$ if the product joint probability holds. So it seems that, for equilibrium or stationary canonical systems, Tsallis nonadditive entropy is equivalent to Rényi additive one. In addition, for microcanonical ensemble, if we suppose complete probability distribution with $`_{i=1}^wp_i=1`$, we have

$$S^R=\mathrm{ln}w$$
(8)
since $`_{i=1}^wp_i^q=w^{1q}`$ where $`w`$ is the total number of states of the system. So Rényi entropy and Boltzmann one are equivalent for microcanonical ensemble. This is consistent with the reduction of Tsallis entropy to Boltzmann one for microcanonical ensemble.

There are other examples of this self-reduction of Tsallis nonadditive statistics to additive statistics due to additive energy, e.g. the study of ideal gas within the third version of NSM, the internal energy $`U_q`$ is defined by $`U_q=\frac{_ip_i^qE_i}{_ip_i^q}`$ , where

$$p_i[1(1q)\beta (E_iU_q)]^{1/(1q)}$$
(9)
is the generalized canonical distribution and $`E_i`$ is the energy of the state $`i`$. This generalized internal energy of a, say, nonextensive ideal gas turns out to be additive :

$$U_q=\frac{3N}{2\beta }$$
(10)
which is identical to the Boltzmann ideal gas and completely independent of the nonadditivity $`q`$.

Now the question is whether or not this self-reduction of NSM to other statistics of additive entropy due to additive energy arises systematically in all applications? In one of our recent papers presenting a general analysis of the third version of NSM, it was shown that, through a series theoretical anomalies, Tsallis statistics might be mathematically self-consistent and physically operational only when $`q=1`$ if one use the temperature defined in Eq.(3) with additive energy.

## 3 Tsallis entropy with additive energy

Due to the fact that $`S^R`$ is a monotonically increasing function of $`S^T`$333This can be illustrated by the following relationship : $`dS^R=\frac{dS^T}{1+(1q)S^T}=\frac{dS^T}{_ip_i^q}`$ where $`_ip_i^q`$ is always positive. This fact should be taken into account in the study of thermodynamic stability., they will reach the extremum together. One can hope that the maximum entropy (for $`q>0`$) will give same results with same constraints. Indeed, Rényi entropy has been used to derive, by maximum entropy method, the Tsallis $`q`$-exponential distribution Eq.(9) with additive energy and the temperature given in Eq.(3).

As a matter of fact, this equivalence of $`S_q`$ with $`S^R`$ or $`S`$ for equilibrium or stationary systems is true only for additive energy. It is not true in general for nonextensive systems with nonadditive energy. And more, this equivalence reveals in fact that the invalidity of the additive energy formalism of NSM, since it has been established on the basis of the nonadditivity of $`S^T`$ in Eq.(2) and the additivity of $`S^R`$ given by $`S^R(A+B)=S^R(A)+S^R(B)`$. However, with additive energy, these relationships are no more valid. Let us see this first for Tsallis entropy.

$`S^T`$ is associated with the $`q`$-exponential distributions. For complete distribution (the following calculation is also valid for other formalisms of NSM), the probability of $`A+B`$ for a joint state $`ij`$ is :

$`p_{ij}(A+B)`$ $`=`$ $`{\displaystyle \frac{1}{Z(A+B)}}[1(q1)\beta (E_i(A)+E_j(B))]^{1/(q1)}`$
$`=`$ $`p_i(A)p_{ji}(BA)`$
where $`p_i(A)=\frac{1}{Z(A)}[1(q1)\beta E_i(A)]^{1/(q1)}`$ is the probability for $`A`$ to be at the state $`i`$ and $`p_{ji}(BA)=\frac{1}{Z_i(BA)}[1(q1)\beta e_{ji}(BA)]^{1/(q1)}`$ is a kind of conditional probability for $`B`$ to be at a state $`j`$ with energy $`e_{ji}(BA)=E_j(B)/[1(q1)\beta E_i(A)]`$ if $`A`$ is at $`i`$ with energy $`E_i(A)`$. In this case, the total entropy is given by

$`S^T(A+B)`$ $`=`$ $`{\displaystyle \frac{_ip_i(A)^q_jp_{ji}(BA)^q1}{1q}}`$
$`=`$ $`S^T(A)+{\displaystyle \underset{i}{}}p_i(A)^qS_i^T(BA)`$
where $`S_i^T(BA)=\frac{_jp_{ji}(BA)^q1}{1q}`$. This relationship is totally different from Eq.(2). With Eq.(3), the discussion of thermodynamic equilibrium and of zeroth law and the definition of the temperature in Eq.(3) are impossible. So there is no equivalence between $`S^T`$ and $`S^R`$ here.

As a matter of fact, comparing Eq.(3) to the product joint probability which still holds, one gets $`p_{ji}(BA)=p_j(B)`$ or $`e_{ji}(BA)=E_j(B)`$ which holds only when $`q=1`$!

In the same way, it can be shown that Rényi entropy is not additive. So that the definition of the temperature $`\beta =\frac{S^R}{E}`$ does not exist. In fact, using the $`q`$-exponential distribution associated with $`S^R`$, it can be shown that, within the complete probability formalism, $`S^R`$ is additive if and only if :

$`E(A+B)=E(A)+E(B)+(q1)\beta E(A)E(B)`$ (13)
which is also necessary for the nonadditivity of $`S^T`$ given by Eq.(2).

So we see that the condition of additive energy of noninteracting systems is not appropriate for nonextensive systems implying interacting subsystems and described by Tsallis or Rényi entropies. If the subsystems are independent, one should simply return to additive statistics.

However, a paradox seems to arises. From the usual point of view, dependent subsystems and nonadditive energy do not allow the product joint probability. Without this joint probability, the $`N`$-body distribution cannot be related to one-body distribution and the explicit nonadditivity Eq.(2) of Tsallis entropy will disappear. There would be no temperature and thermodynamic relations. In what follows, we would like to propose a plausible way to establish nonextensive statistics on the basis of Tsallis entropy for systems at thermodynamic stationary state having nonadditive energy, without imposing first of all the product joint probability which turns out to be intrinsic to the formalism and independent of whether or not energy is additive.

## 4 How to proceed with nonextensive systems at equilibrium

It is well known that the total hamiltonian is not the sum of the Hamiltonians of subsystems if there is interaction between $`A`$ and $`B`$ or if the system has finite size. We should write

$$H(A)=H(A)+H(B)+f_H(A,B).$$
(14)
In general, if the nonadditive term $`f_H(A,B)`$ is not known, no exact physical treatment will be possible. But there exist many effective approach for solving the problem with empirical parameters. In fact, the approach of NSM concerning $`f_H(A,B)`$ is a little special.

### 4.1 Tsallis statistics

In our opinion, the starting point of NSM is to suppose

$$f_Q(A,B)=f_{\lambda _Q}[Q(A),Q(B)],$$

where $`Q`$ is certain physical quantity, $`f_{\lambda _Q}`$ is a function depending on a constant $`\lambda _Q`$ for $`Q`$. In other words, the nonextensive term of a quantity is uniquely determined by the same quantity of each subsystem. This choice may have its limits. But the advantage is to allow a more general formalism of statistics which may formally parallel BGS and enjoy its mathematical methods.

An interesting method to determine $`f_{\lambda _Q}`$ is to consider the thermodynamic equilibrium or stationarity as a constraint on the form of $`f_{\lambda _Q}`$, i.e., one looks at systems at equilibrium or stationary states. It is shown that for the equilibrium or stationarity to take place, we can have

$`Q(A)`$ $`=`$ $`{\displaystyle \frac{h(A)1}{\lambda _Q}}`$ (15)
$`Q(B)`$ $`=`$ $`{\displaystyle \frac{h(B)1}{\lambda _Q}}`$
$`Q(A+B)`$ $`=`$ $`{\displaystyle \frac{h(A+B)1}{\lambda _Q}}`$
and $`h(A+B)=h(A)h(B)`$, where $`h(A)`$ or $`h(B)`$ is the factor depending on $`A`$ or $`B`$ in the derivative $`\frac{Q(A+B)}{Q(B)}`$ or $`\frac{Q(A+B)}{Q(A)}`$. For entropy S, this leads to

$$S(A+B)=S(A)+S(B)+\lambda _SS(A)S(B),$$
(16)
and for energy, we get

$$E(A+B)=E(A)+E(B)+\lambda _EE(A)E(B).$$
(17)
Now let us see the microcanonical ensemble. From Eqs.(15) related to entropy, if we want that the nonadditive entropy is an extension of Boltzmann one, i.e., it recovers $`\mathrm{ln}W`$ whenever $`\lambda _S=0`$, then the simplest choice is $`h=W^{\lambda _S}`$ giving Eq.(1), i.e., Tsallis entropy with $`\lambda _S=1q`$. This leads to $`W(A+B)=W(A)W(B)`$, the product joint probability, without supposing the independence of subsystems $`A`$ and $`B`$.

For canonical ensemble, we require that $`h`$ be a trace form function of $`p_i`$ and that $`S`$ recover Boltzmann-Gibbs-Shannon entropy $`S=_ip_i\mathrm{ln}(1/p_i)`$ for $`\lambda _S=0`$, then a simple choice is $`S^T=_ip_i\frac{(1/p_i)^{\lambda _S}1}{\lambda _S}`$. This is Tsallis entropy with $`\lambda _S=1q`$. This leads to $`p_{ij}(A+B)=p_i(A)p_j(B)`$ without supposing noninteracting system and additive energy, as discussed in .

Then the following formal systems of NSM are well known. We can establish NSM in a coherent way with either the complete distribution $`_ip_i=1`$ or the incomplete distribution $`_ip_i^q=1`$ with well defined temperature and forces according to the nonadditive energy Eq.(17). Here we indicate only that the temperature should be defined by

$$\beta =Z^a\frac{S^T}{E}$$
(18)
where $`Z`$ is the partition function associated with the $`q`$-exponential distribution $`exp_q(\beta E)=[1a\beta E]^{1/a}`$ where $`a=1q`$ with $`_ip_i^q=1`$ and $`a=q1`$ with $`_ip_i=1`$.

### 4.2 Rényi statistics

Above approach also applies for Rényi statistics for interacting systems with nonadditive energy. We consider a more general pseudo-additivity required by thermodynamic equilibrium

$$H[Q(A+B)]=H[Q(A)]+H[Q(B)]+\lambda _QH[Q(A)]H[Q(B)],$$
(19)
where $`H`$ is certain differentiable function satisfying $`H(0)=0`$. For Rényi statistics, let us put $`H[S]=\frac{e^{(1q)S}1}{1q}`$ which assures the additivity of Rényi entropy $`S^R(A+B)=S^R(A)+S^R(B)`$ for $`\lambda _S=1q`$. This means that $`S^R`$ satisfies the requirement of the existence of equilibrium. The concomitant statistics with nonadditive energy in Eq.(17) is discussed in detail in . The temperature within this nonextensive statistics is given by

$$\beta =[1+(1q)\beta E]\frac{S^R}{E}$$
(20)
or

$$\frac{1}{\beta }=\frac{E}{S^R}(1q)E.$$
(21)
Since $`[1+(1q)\beta E]`$ is always positive ($`q`$-exponential probability cutoff), $`\beta `$ has always the same sign as $`\frac{S^R}{E}`$. We see that this temperature has nothing to do with the one defined with $`S^T`$. The equivalence between these two entropies via thermodynamic equilibrium based on additive energy is not exact.

We would like to mention here that Rényi entropy has been shown to be non-observable because an arbitrarily small variation $`\delta `$ in probability distribution may lead to an important variation in $`S^R`$. It should be clear that this conclusion is reached under the condition that the total number of states $`w`$ is infinite and $`(1/w)^q`$ is small compared to $`\delta ^q`$, the small variation of probability. This is a very harsh condition if we consider that $`\delta `$ must be arbitrarily small for observability condition. It should be noted that the asymptotic behavior of $`\mathrm{\Delta }S^R(\delta ,w)/S_{max}`$ for finite $`\delta `$ and $`w\mathrm{}`$ is different from the one for arbitrarily small $`\delta `$ and arbitrary $`w`$. This second asymptotic behavior should be more general to our opinion because it applies for any system. Taking the probability distributions proposed by Lesche and making the same calculations without any approximation, one gets, for both $`q>1`$ and $`q<1`$, $`\mathrm{\Delta }S^R(\delta ,w)/S_{max}(\delta /2)^q`$ for arbitrarily small $`\delta `$. The observability condition is ensured. This result is in addition consistent with the fact that $`S^R`$ is a monotonic function of $`S^T`$ which is observable according to the same analysis. We indeed have $`dS^R=\frac{dS^T}{1+(1q)S^T}=\frac{dS^T}{_ip_i^q}`$. So if $`dS^T/S^T0`$, we also have $`dS^R/S^R0`$ for finite $`S^R`$ and $`S^T`$. In conclusion, the asymptotic behaviors of $`S^R`$ for $`w\mathrm{}`$ and for $`\delta 0`$ do not commute. In general, without approximation, $`S^R`$ should be stable just like $`S^T`$.

## 5 Nonadditive Boltzmann statistics?

Boltzmann entropy is additive if the product joint probability holds. There is no doubt on this point. But can this entropy be applied to nonextensive systems with nonadditive energy? We think that this is possible for microcanonical ensemble, as claimed by Gross who and coworkers have treated many systems with long range interaction or finite size with Boltzmann entropy. This viewpoint is theoretically supported by Rényi nonextensive statistical mechanics constructed for systems having nonadditive energy. Since Rényi entropy is identical to Boltzmann one for microcanonical ensemble, Rényi statistics is reduced to Boltzmann one and may continue to apply for nonextensive systems. As a consequence, the statement that Boltzmann statistics is an extensive theory is not exact because it may work with nonadditive energy.

A point should be clear that Boltzmann entropy does not make any assumption about the additivity of entropy so that it may be nonadditive. This same statement applies also to some other additive entropies if we forget the product join probability as a constraint. So a work based on Boltzmann entropy and using product joint probability to pass from phase space to non-correlated single body $`\mu `$-space is not a proof for the applicability of Boltzmann entropy to nonextensive systems having nonextensive entropy like black hole. On the other hand, one should be careful in the case of nonadditive energy $`E`$ when using both the conventional definition of thermodynamic temperature $`1/T=\frac{S}{E}`$ and the product probability, because here $`T`$ is not intensive any more due to additive $`S`$.

## 6 Conclusion

We have shown that additive energy should not be used for discussing fundamental topics of Tsallis or Rényi statistics for nonextensive systems at meta-equilibrium. With additive energy, Tsallis entropy may become additive and Rényi entropy nonadditive. So the equivalence of Tsallis and Rényi entropies established on this basis is not true physically. Equilibrium $`N`$-body systems with nonadditive energy or entropy should be described by generalized statistics whose nature is prescribed by the existence of thermodynamic stationarity. The nonextensive statistics may be Tsallis or Rényi one which is naturally associated with nonadditive energy and with two different temperature definition. The product joint probability is in this way a natural consequence of the formalism without supposing additive energy and independence of subsystems. Another interesting point is that Rényi statistics for nonextensive systems becomes Boltzmann one for microcanonical systems. So, from theoretical viewpoint, Boltzmann entropy is not necessarily associated with extensive systems and additive energy.

## Acknowledgement

We would like to thank Profs. D.H.E Gross, J.P. Badiali, B. Jancovici, R. Toral, S. Abe and L. Velazquez for fruitful discussions and for sending us important references.


text:
# Magnetic orderings in Al nanowires suspended between electrodes

## Abstract

A theoretical analysis of a relation between atomic and spin-electronic structures for the ground state of single-row aluminum nanowires suspended between Al(001) electrodes is demonstrated using first-principles molecular-dynamics simulations. We obtain a unusual result that a 3-aluminum-atom nanowire sandwiched between the electrodes does not manifest magnetic ordering although an isolated aluminum trimer molecule in a straight line is spin-polarized. On the other hand, a 5-atom nanowire exhibits ferromagnetic ordering, where three central atoms form a spin-polarized trimer. Moreover, in the case of an 8-atom nanowire, the middle atoms in the nanowire form two spin-polarized trimers with antiferromagnetic ordering.

preprint: PRESAT7801

As the miniaturization of electronic devices progresses, the fabrication of atomic-scale structures and the elucidation of their electronic properties have attracted much attention. In particular, the mechanical and electrical behavior of nanowires with a few atoms width and nanometer length has attracted a great deal of interest, because the properties of such minute systems with low dimensionality can be different from those of the bulk. First-principles molecular-dynamics (FPMD) simulations have been employed to investigate atomic and electronic properties of nanowires consisting of metallic elements. So far, many theoretical studies on single-row monatomic wires have been implemented okamoto ; portal ; torres ; maria ; ono-tsukamoto ; results of these studies generally showed good agreement in terms of atomic configurations, electronic structures and electron-transport properties of monatomic wires made of gold and sodium atoms. However, a serious discrepancy remains among theoretical studies on single-row aluminum wires: although aluminum is a nonmagnetic element, an infinite single-row wire in the ground state exhibits magnetic ordering due to spontaneous spin-polarization c ; ono1 ; ono2 , whereas a single-row nanowire suspended by aluminum electrodes does not manifest magnetic orderings guo ; nkobayashi ; watanabe .

On the experimental side, a large number of experiments concerning the generation of nanowires have been carried out using a scanning tunneling microscope and a mechanically controllable break junction datta-ruitenbeek . Notable achievements are the recent fabrication of single-row nanowires of gold atoms and their observation by transmission electron microscopy, which reveals that the electric conductance is quantized in units of 2$`e^2/h`$ under their elongation and that the nanowires just before breaking form single-row chains with a conductance of 2$`e^2/h`$ takayanagi ; kizuka ; rubio ; costa . As for the nanowires made of aluminum atoms, although experiments have measured the conductance krans ; scheer , the stable single-row nanowires have not been visualized yet. There also remains the unanswered question regarding magnetic orderings in the single-row aluminum nanowires, and thus legitimate FPMD simulations are imperative for definite clarification of the magnetic properties of the nanowires.

In this paper, we explore the relationship between atomic and spin-electronic structures for the ground state of single-row aluminum nanowires suspended by Al(001) electrodes, based on FPMD simulations within the framework of the density functional theory. Our findings are that just as infinite single-row aluminum wires manifest magnetic ordering, the aluminum nanowires sandwiched between the electrodes exhibit a variety of magnetic properties (e.g., paramagnetic, ferromagnetic and antiferromagnetic orderings) depending on their length.

Our FPMD simulations are based on the real-space finite-difference method rsfd , which enables us to determine the self-consistent electronic ground state and the optimized atomic geometry with a high degree of accuracy by means of the timesaving double-grid technique tsdg  and the direct minimization of the energy functional dmef . The norm-conserving pseudopotential tmpp ; kobayashi  is adopted and exchange-correlation effects are treated by the local-spin-density approximation lsda . We employ a conventional technique that uses a three-dimensional periodic supercell and perform the Brillouin-zone integration only on the $`\mathrm{\Gamma }`$ point. We take a cutoff energy of 25 Ry, which corresponds to a grid spacing of 0.63 a.u., and a higher cutoff energy of 225 Ry in the vicinity of nuclei with the augmentation of double-grid points tsdg .

Let us consider the nanowires composed of $`N`$ aluminum atoms ($`N`$=3, 5, and 8). The nanowire is connected to square bases at both ends, modeled after the  aluminum strands, and all of these components intervene between the electrodes produced from seven atomic layers of the Al(001) surface (see Fig. 1 for illustration of the 3-atom nanowire). The distance between the atomic planes of the electrode surfaces and those of the bases is chosen to be 0.5$`a_0`$, where $`a_0`$ (=7.56 a.u.) is the lattice constant of the aluminum crystal. We adopt a supercell of size $`3a_0\times 3a_0\times L_z`$ which contains a total of $`126+N`$ atoms, where $`3a_0`$ is the lateral length of the supercell in the $`x`$ and $`y`$ directions perpendicular to the nanowire axis and $`L_z`$ is the length in the $`z`$ direction parallel to the nanowire. As an initial configuration of the atomic geometry, aluminum atoms in the nanowire are set at equal intervals of 5.20 a.u. in a straight line, where 5.20 a.u. is the critical interatomic distance for the breaking of the infinite single-row aluminum wire ono2 , and the distance between the end atoms in the nanowire and atomic planes of the bases is set to be 0.5$`a_0`$. We relieve the forces acting on the atoms of the nanowire until the maximum forces are smaller than 82.4 pN. During optimization, all of the atoms of the nanowire are treated dynamically, while the atoms of the electrodes and bases are kept frozen.

We first calculate the ground-state spin-electronic structure for the 3-aluminum-atom nanowire sandwiched between the aluminum electrodes. Although the density-functional calculation for an isolated aluminum trimer molecule in a straight line yields the result that the ground-state electron configuration is $`{}_{}{}^{4}\mathrm{\Sigma }_{g}^{}`$ comment1 , the energy bands for up- and down-spin electrons of this 3-atom nanowire spontaneously degenerate and only an ordinal nonmagnetic solution with no spin polarization is obtained. We show in Fig. 1 the optimized bond lengths for 3-atom nanowire to explore why magnetic orderings do not emerge in the 3-atom nanowire; one can see that the two end atoms of the nanowire move toward the bases due to edge effects, and a trimer is not formed since the central atom of the nanowire is kept isolated. Thus, the spin polarization in the 3-atom nanowire is eliminated by the interaction between the electrodes and the end atoms in the nanowire.

Next, Fig. 2 depicts the difference of the spin densities, $`\rho _{}(\text{r})\rho _{}(\text{r})`$, and the relative spin polarization in lateral integration $`\zeta (z)`$, where $`\zeta (z)=n^{}(z)/n^+(z)`$ and $`n^\pm (z)=\left[\rho _{}(𝐫)\pm \rho _{}(𝐫)\right]𝑑x𝑑y`$, for the ground state of 5- and 8-aluminum-atom nanowires. Spin polarization is clearly recognized and the nanowires are found to be in a nanoscale magnetic ordering in which the middle three atoms in the nanowire form spin-polarized trimers. In the case of the 5-atom nanowire, the total energy for the ferromagnetic ground state is lower than that of the nonmagnetic state by 52 meV per nanowire. In addition, we observe interesting antiferromagnetic ordering of the 8-atom nanowire suspended between the electrodes. The nanoscale antiferromagnetic ordering which originates from the two adjacent spin-polarized trimers formed inside the nanowire is observed. However, the total-energy differences per nanowire are 3 meV and 15 meV for nanowires in ferromagnetic ordering and paramagnetic ordering, respectively comment2 , and the energy difference between the 8-atom nanowires in antiferromagnetic and ferromagnetic states is so small that determination of the magnetic ordering is not feasible in the present scheme of the calculation.

We implemented a comparative analysis of the electronic and atomic structures of an infinite single-row aluminum nanowire in the previous study ono2 . An infinite aluminum nanowire in a magnetic state, where the atoms are uniformly spaced under stretching conditions, has a metallic character of a partially filled band that crosses the Fermi level. When it is elongated up to the average interatomic distance of 5.20 a.u., the spin density wave that arises from the Coulomb repulsion interaction yields spontaneous stabilization so that spin-polarized aluminum trimers with antiferromagnetic ordering emerge in the optimized infinite wire. Eventually, the trimerized structure with magnetic ordering observed in the 5- and 8-atom nanowires intervening between the electrodes is similar to that in the infinite wire.

In summary, we have examined the relationship between nanowire lengths and spin-electronic structures for the ground state of single-row aluminum nanowires connected to Al(001) electrodes. Our findings are probably the first theoretical indication that single-row aluminum nanowires suspended between the electrodes exhibit nanoscale magnetic orderings just as infinite single-row aluminum wires manifest magnetic ordering. We hope that our calculations open a possibility of a new type of magnetic materials, consisting solely of nonmagnetic elements, and encourage experiments toward to development of a new technology for spintronics in atomic nanowires.

This research was partially supported by the Ministry of Education, Culture, Sports, Science and Technology, Grant-in-Aid for Young Scientists (B), 14750022, 2002. The numerical calculation was carried out by the computer facilities at the Institute for Solid State Physics at the University of Tokyo, and Okazaki National Institute.


text:
# Spin fluctuations influence on quasiparticle spectrum of realistic p-d model

## Abstract

In the present work the multiband p-d model for $`CuO_2`$-layer is treated. It was shown that for the realistic set of parameters besides Zhang-Rice two-particle singlet there is non-negligible contribution of two-particle triplet state to the top of the valence band. Also shown, that to gain quantitative agreement with experimental data the minimal approximation should include the spin fluctuations beyond the Hubbard-I scheme. Quasiparticle spectrum, obtained in this approximation, is in fairly good agreement with ARPES data on Bi2212 High-$`T_c`$ compound.

Since the ab initio band theories still have problems in calculations of strongly correlated electron systems (SCES) properties, the model approach is still valuable and preferable in this field. One of the most interesting SCES phenomena is High-$`T_c`$ superconductivity (HTSC). To explain superconductive phase of the cuprates we should start with a model that properly describes normal paramagnetic phase. Good candidate is a 3-band p-d model  but this model omits $`d_{z^2}`$ \- orbitals on Cu and $`p_z`$ \- orbitals on apical Oxygen; importance of these orbitals is shown experimentally . This lack is absent in the multiband p-d model of transition metal oxides . Calculations  of the quasiparticle dispersion and spectral intensities in the framework of this model with use of Generalized Tight Binding Method (GTBM)  are in very good agreement with ARPES data on insulating compound $`Sr_2CuO_2Cl_2`$ .

Other fascinating feature of multiband p-d model is that the difference $`\epsilon _T\epsilon _S`$ between energy of two-particle Zhang-Rice-type singlet 1g and two-particle triplet $`{}_{}{}^{3}B_{1g}^{}`$ depends strongly on various model parameters, particularly on distance of apical oxygen from planar oxygen, energy of apical oxygen, difference between energy of $`d_{z^2}`$-orbitals and $`d_{x^2y^2}`$-orbitals . For the realistic values of model parameters $`\epsilon _T\epsilon _S`$ is less or equal to 0.5 eV  contrary to the 3-band model with this value being about 2 eV. Latter case was considered in  but due to the large singlet-triplet splitting the contribution of singlet-triplet excitations in low-energy physics was negligible. The former case will be considered in this paper.

To take into account triplet states we have derived an effective Hamiltonian for $`CuO_2`$-layer . Hamiltonian of this effective singlet-triplet model has the form of the generalized $`tt^{}J`$ model, but has several important features: i) the account of a triplet leads to renormalization of exchange integral $`J`$, ii) the model is asymmetric for n- and p-type systems (for n-type systems the usual $`tJ`$ model takes place while for p-type superconductors with complicated structure on the top of the valence band the singlet-triplet excitations plays an important role; the asymmetry of p- and n-type systems is known experimentally ), iii) evolution of the system with doping is described only by changes in band structure while all parameters are fitted in undoped case and therefore fixed for all doping levels .

The paramagnetic non-superconductive phase was investigated in Hubbard-I approximation both in the singlet-triplet and $`tt^{}J`$ models. Results for optimal doping (concentration of holes $`x=0.15`$) are presented in fig.1.

As one can see the mixture of triplet state (dotted line) and singlet state (dashed line) is significant around (0,0) and ($`\pi `$,0) points. Meanwhile singlet sub-band is rather wide, near 2 eV, that contradicts to experimental ARPES data . It is a consequence of neglecting spin fluctuations in Hubbard-I approximation . Because spin part of the effective singlet-triplet model is the same as in the usual $`tJ`$ model, we can use in our calculations the spin correlators self-consistently obtained in the framework of $`tJ`$ model. By exploiting this approach, we were able to calculate dispersion in paramagnetic non-superconductive phase of effective singlet-triplet model for square lattice beyond the Hubbard-I approximation similar to $`tJ`$ model . Spin correlations in $`tJ`$ model was calculated in Rotationally Invariant Approximation , which gives close agreement between calculated and experimental data on temperature and concentration dependencies of magnetic susceptibility .

Obtained dispersion for $`x=0.15`$ in this approximation together with ARPES data on High-Tc optimally doped compound Bi2212  is presented in fig.2. The line-shape of dispersion now is in good agreement with experimental data while the positions of chemical potentials (and, consequently, Fermi surfaces) quite differ. To reconcile our calculations and the Fermi surface we have to shift the whole band by about 0.5 eV (at optimal doping the position of flat region and chemical potential should be nearly the same). There are few reasons why this shift appears. One of the most important is the neglecting of 3-centers terms during formulation of effective singlet-triplet model. While these terms are very important for superconductive phase , their influence on chemical potential renormalization in normal phase may be significant too. Another necessary but yet not used in this approach ingredient is the second and third nearest neighbors. The importance of these hopping terms was pointed out in work , where the LDA bands for 8-band, 3-band and 1-band Hamiltonians were compared.

This work has been supported by INTAS grant 01-0654, RFBR grant 03-02-16124, Russian Federal Program ”Integratsia” grant B0017, Program of Physical Branch of RAS “Strongly correlated electrons” and ETF grant No. 5548.