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# Words avoiding 7/3-powers and the Thue-Morse morphism

## 1 Introduction

Let $`\mathrm{\Sigma }`$ be a finite, non-empty set called an *alphabet*. We denote the set of all finite words over the alphabet $`\mathrm{\Sigma }`$ by $`\mathrm{\Sigma }^{}`$. We also write $`\mathrm{\Sigma }^+`$ to denote the set $`\mathrm{\Sigma }^{}\{ϵ\}`$, where $`ϵ`$ is the empty word. Let $`\mathrm{\Sigma }_k`$ denote the alphabet $`\{0,1,\mathrm{},k1\}`$. Throughout this paper we will work exclusively with the binary alphabet $`\mathrm{\Sigma }_2`$.

Let $``$ denote the set $`\{0,1,2,\mathrm{}\}`$. An *infinite word* is a map from $``$ to $`\mathrm{\Sigma }`$, and a *bi-infinite* word is a map from $``$ to $`\mathrm{\Sigma }`$. The set of all infinite words over the alphabet $`\mathrm{\Sigma }`$ is denoted $`\mathrm{\Sigma }^\omega `$. We also write $`\mathrm{\Sigma }^{\mathrm{}}`$ to denote the set $`\mathrm{\Sigma }^{}\mathrm{\Sigma }^\omega `$.

A map $`h:\mathrm{\Sigma }^{}\mathrm{\Delta }^{}`$ is called a *morphism* if $`h`$ satisfies $`h(xy)=h(x)h(y)`$ for all $`x,y\mathrm{\Sigma }^{}`$. A morphism may be defined simply by specifying its action on $`\mathrm{\Sigma }`$. A morphism $`h:\mathrm{\Sigma }^{}\mathrm{\Sigma }^{}`$ such that $`h(a)=ax`$ for some $`a\mathrm{\Sigma }`$ is said to be *prolongable on $`a`$*; we may then repeatedly iterate $`h`$ to obtain the *fixed point* $`h^\omega (a)=axh(x)h^2(x)h^3(x)\mathrm{}`$.

An *overlap* is a word of the form $`axaxa`$, where $`a\mathrm{\Sigma }`$ and $`x\mathrm{\Sigma }^{}`$. A word $`w^{}`$ is called a subword of $`w\mathrm{\Sigma }^{\mathrm{}}`$ if there exist $`u\mathrm{\Sigma }^{}`$ and $`v\mathrm{\Sigma }^{\mathrm{}}`$ such that $`w=uw^{}v`$. We say a word $`w`$ is *overlap-free* (or *avoids overlaps*) if no subword of $`w`$ is an overlap.

Let $`\mu `$ be the *Thue-Morse morphism*; *i.e.*, the morphism defined by $`\mu (0)=01`$ and $`\mu (1)=10`$. It is well-known  that the *Thue-Morse word*, $`\mu ^\omega (0)`$, is overlap-free. The properties of overlap-free words have been studied extensively (see, for example, the survey by Séébold ). Séébold  showed that $`\mu ^\omega (0)`$ and $`\mu ^\omega (1)`$ are the only infinite overlap-free binary words that can be obtained by iteration of a morphism. Another proof of this fact was later given by Berstel and Séébold . We will show that this result can be strengthened somewhat. We will first need the notion of a *fractional power*, which was first introduced by Dejean .

Let $`\alpha `$ be a rational number such that $`\alpha 1`$. An *$`\alpha `$-power* is a word of the form $`x^nx^{}`$, where $`x,x^{}\mathrm{\Sigma }^{}`$, and $`x^{}`$ is a prefix of $`x`$ with $`n+|x^{}|/|x|=\alpha `$. We say a word $`w`$ is *$`\alpha `$-power-free* (or *avoids $`\alpha `$-powers*) if no subword of $`w`$ is an $`\beta `$-power for any rational $`\beta \alpha `$; otherwise, we say $`w`$ *contains an $`\alpha `$-power*. Note that a word is overlap-free if and only if it is $`(2+ϵ)`$-power-free for all $`ϵ>0`$; for example, an overlap-free word is necessarily $`\frac{7}{3}`$-power-free.

In this paper we will be particularly concerned with $`\frac{7}{3}`$-powers. Several results previously known for overlap-free binary words have recently been shown to be true for $`\frac{7}{3}`$-power-free binary words as well. For example, Restivo and Salemi’s factorization theorem for overlap-free binary words  was recently shown to be true for $`\frac{7}{3}`$-power-free binary words by Karhumäki and Shallit . In 1964, Gottschalk and Hedlund  showed that the bi-infinite overlap-free binary words were simply shifts of the bi-infinite analogue of the Thue-Morse word, and in 2000, Shur  showed that a similar result holds for the bi-infinite $`\frac{7}{3}`$-power-free binary words. Furthermore, Shur showed that the number $`\frac{7}{3}`$ is best possible.

The goal of this paper is to generalize Séébold’s result by showing that $`\mu ^\omega (0)`$ and $`\mu ^\omega (1)`$ are the only infinite $`\frac{7}{3}`$-power-free binary words that can be obtained by iteration of a morphism. At first glance, it may seem that this is an immediate consequence of Shur’s result; however, this is not necessarily so, as there are infinite $`\frac{7}{3}`$-power-free binary words that cannot be extended to the left to form bi-infinite $`\frac{7}{3}`$-power-free binary words. For example, the infinite binary word $`001001\mu ^\omega (1)`$, which was shown by Allouche *et al.*  to be the lexicographically least infinite overlap-free binary word, cannot be extended to the left to form a $`\frac{7}{3}`$-power-free word: prepending a 0 creates the cube 000, and prepending a 1 creates the $`\frac{7}{3}`$-power 1001001.

## 2 Preliminary lemmata

We will need the following result due to Shur .

###### Theorem 1 (Shur).

Let $`w\mathrm{\Sigma }_2^{}`$, and let $`\alpha >2`$ be a real number. Then $`w`$ is $`\alpha `$-power-free iff $`\mu (w)`$ is $`\alpha `$-power-free.

We will also make frequent use of the following result due to Karhumäki and Shallit . This theorem is a generalization of a similar factorization theorem for overlap-free words due to Restivo and Salemi .

###### Theorem 2 (Karhumäki and Shallit).

Let $`x\mathrm{\Sigma }_2^{}`$ be a word avoiding $`\alpha `$-powers, with $`2<\alpha \frac{7}{3}`$. Then there exist $`u,v,y`$ with $`u,v\{ϵ,0,1,00,11\}`$ and a word $`y\mathrm{\Sigma }_2^{}`$ avoiding $`\alpha `$-powers, such that $`x=u\mu (y)v`$.

Next, we will establish a few lemmata. Lemma 3 is analogous to a similar lemma for overlap-free words given in Allouche and Shallit \[2, Lemma 1.7.6\]. (This result was also stated without formal proof by Berstel and Séébold .)

###### Lemma 3.

Let $`w\mathrm{\Sigma }_2^{}`$ be a $`\frac{7}{3}`$-power-free word with $`|w|52`$. Then $`w`$ contains $`\mu ^3(0)=01101001`$ and $`\mu ^3(1)=10010110`$ as subwords.

###### Proof.

Since $`w`$ is $`\frac{7}{3}`$-power-free, by Theorem 2 we can write

$$w=u\mu (y)v,$$
(1)
where $`y`$ is $`\frac{7}{3}`$-power-free and $`|y|24`$. Similarly, we can write

$$y=u^{}\mu (y^{})v^{},$$
(2)
where $`y^{}`$ is $`\frac{7}{3}`$-power-free and $`|y^{}|10`$. Again, we can write

$$y^{}=u^{\prime \prime }\mu (y^{\prime \prime })v^{\prime \prime },$$
(3)
where $`y^{\prime \prime }`$ is $`\frac{7}{3}`$-power-free and $`|y^{\prime \prime }|3`$. From Equations (1)–(3), we get

$`w`$ $`=`$ $`u\mu (u^{}\mu (u^{\prime \prime }\mu (y^{\prime \prime })v^{\prime \prime })v^{})v`$
$`=`$ $`u\mu (u^{})\mu ^2(u^{\prime \prime })\mu ^3(y^{\prime \prime })\mu ^2(v^{\prime \prime })\mu (v^{})v,`$
where $`u,u^{},u^{\prime \prime },v,v^{},v^{\prime \prime }\{ϵ,0,1,00,11\}`$. Since $`y^{\prime \prime }`$ is $`\frac{7}{3}`$-power-free and $`|y^{\prime \prime }|3`$, $`y^{\prime \prime }`$ contains both 0 and 1, and so $`\mu ^3(y^{\prime \prime })`$, and consequently $`w`$, contains both $`\mu ^3(0)=01101001`$ and $`\mu ^3(1)=10010110`$ as subwords as required. ∎

###### Lemma 4.

Let $`w^{}`$ be a subword of $`w\mathrm{\Sigma }_2^{}`$, where $`w^{}`$ is either of the form $`abb\mu (w^{\prime \prime })`$ or $`\mu (w^{\prime \prime })bba`$ for some $`a,b\mathrm{\Sigma }_2`$ and $`w^{\prime \prime }\mathrm{\Sigma }_2^{}`$. Suppose also that $`ab`$ and $`|w^{\prime \prime }|2`$. Then $`w`$ contains a $`\frac{7}{3}`$-power.

###### Proof.

Suppose $`ab=10`$ and $`w^{}=100\mu (w^{\prime \prime })`$ (the other cases follow similarly). The word $`\mu (w^{\prime \prime })`$ may not begin with a 0 as that would create the cube 000. Hence we have $`w^{}=10010\mu (w^{\prime \prime \prime })`$ for some $`w^{\prime \prime \prime }\mathrm{\Sigma }_2^{}`$. If $`\mu (w^{\prime \prime \prime })`$ begins with 01, then $`w^{}`$ contains the $`\frac{7}{3}`$-power 1001001. If $`\mu (w^{\prime \prime \prime })`$ begins with 10, then $`w^{}`$ contains the $`\frac{5}{2}`$-power 01010. Hence, $`w`$ contains a $`\frac{7}{3}`$-power. ∎

###### Lemma 5.

For $`i,j`$, let $`w`$ be a $`\frac{7}{3}`$-power-free word over $`\mathrm{\Sigma }_2`$ such that $`|w|=(7+2j)2^i1`$. Let $`a`$ be an element of $`\mathrm{\Sigma }_2`$. Then $`waw`$ contains a $`\frac{7}{3}`$-power $`x`$, where $`|x|72^i`$.

###### Proof.

Suppose $`a=1`$ (the case $`a=0`$ follows similarly). The proof is by induction on $`i`$. For the base case we have $`i=0`$. Hence, $`|w|6`$ and $`|w|`$ is even. If $`w`$ either begins or ends with 11, then $`w1w`$ contains the cube 111, and the result follows. Suppose then that $`w`$ neither begins nor ends with 11. By explicitly examining all 13 words of length six that avoid $`\frac{7}{3}`$-powers and neither begin nor end with 11, we see that all such words of length at least six can be written in the form $`pbbq`$, where $`p,q\mathrm{\Sigma }_2^+`$ and $`b\mathrm{\Sigma }_2`$. Hence, $`w1w`$ must have at least one subword with prefix $`bb`$ and suffix $`bb`$. Moreover, since $`|w|`$ is even, there must exist such a subword where the prefix $`bb`$ and the suffix $`bb`$ each begin at positions of different parity in $`w1w`$. Let $`x`$ be a smallest such subword such that $`w1w`$ neither begins nor ends with $`x`$. Suppose $`b=0`$ (the case $`b=1`$ follows similarly). Then $`x=000`$, $`x=00100`$, or $`x`$ contains a subword $`01010`$ or $`10101`$. Hence, $`w1w`$ contains one of the subwords 000, 01010, 10101, or 1001001 as required.

Let us now assume that the lemma holds for all $`i^{}`$, where $`0<i^{}<i`$. Since $`w`$ avoids $`\frac{7}{3}`$-powers, and since $`|w|7`$, by Theorem 2 we can write $`w=u\mu (w^{})v`$, where $`u,v\{ϵ,0,1,00,11\}`$ and $`w^{}\mathrm{\Sigma }_2^{}`$ is $`\frac{7}{3}`$-power-free. By applying a case analysis similar to that used in Cases (1)–(4) of the proof of Theorem 9 below, we can eliminate all but three cases: $`(u,v)\{(ϵ,ϵ),(ϵ,0),(0,ϵ)\}`$.

1. $`(u,v)=(ϵ,ϵ)`$. In this case $`w=\mu (w^{})`$. This is clearly not possible, since for $`i>0`$, $`|w|=(7+2j)2^i1`$ is odd.
2. $`(u,v)=(ϵ,0)`$. Then $`w=\mu (w^{})0`$ and $`w1w=\mu (w^{})01\mu (w^{})0=\mu (w^{}0w^{})0`$. If $`|w|=(7+2j)2^i1`$, we see that $`|w^{}|=(7+2j)2^{i1}1`$. Hence, if $`i^{}=i1`$, we may apply the inductive assumption to $`w^{}0w^{}`$. We thus obtain that $`w^{}0w^{}`$ contains a $`\frac{7}{3}`$-power $`x^{}`$, where $`|x^{}|72^{i1}`$, and so $`w1w`$ must contain a $`\frac{7}{3}`$-power $`x=\mu (x^{})`$, where $`|x|72^i`$.
3. $`(u,v)=(0,ϵ)`$. This case is handled similarly to the previous case, and we omit the details.

By induction then, we have that $`waw`$ contains a $`\frac{7}{3}`$-power $`x`$, where $`|x|72^i`$. ∎

###### Lemma 6.

For $`i`$, let $`w`$ be a $`\frac{7}{3}`$-power-free word over $`\mathrm{\Sigma }_2`$ such that $`|w|=52^i1`$. Let $`a`$ be an element of $`\mathrm{\Sigma }_2`$. Then $`waw`$ contains a $`\frac{7}{3}`$-power $`x`$, where $`|x|52^i`$.

###### Proof.

Suppose $`a=1`$ (the case $`a=0`$ follows similarly). The proof is by induction on $`i`$. For the base case we have $`i=0`$ and $`|w|=4`$. An easy computation suffices to verify that for all $`w`$ with $`|w|=4`$, $`w1w`$ contains a $`\frac{7}{3}`$-power $`x`$, where $`|x|5`$ as required.

Let us now assume that the lemma holds for all $`i^{}`$, where $`0<i^{}<i`$. Since $`w`$ avoids $`\frac{7}{3}`$-powers, and since $`|w|7`$, by Theorem 2 we can write $`w=u\mu (w^{})v`$, where $`u,v\{ϵ,0,1,00,11\}`$ and $`w^{}\mathrm{\Sigma }_2^{}`$ is $`\frac{7}{3}`$-power-free. By applying a case analysis similar to that used in Cases (1)–(4) of the proof of Theorem 9 below, we can eliminate all but three cases: $`(u,v)\{(ϵ,ϵ),(ϵ,0),(0,ϵ)\}`$.

1. $`(u,v)=(ϵ,ϵ)`$. In this case $`w=\mu (w^{})`$. This is clearly not possible, since for $`i>0`$, $`|w|=52^i1`$ is odd.
2. $`(u,v)=(ϵ,0)`$. Then $`w=\mu (w^{})0`$ and $`w1w=\mu (w^{})01\mu (w^{})0=\mu (w^{}0w^{})0`$. If $`|w|=52^i1`$, we see that $`|w^{}|=52^{i1}1`$. Hence, if $`i^{}=i1`$, we may apply the inductive assumption to $`w^{}0w^{}`$. We thus obtain that $`w^{}0w^{}`$ contains a $`\frac{7}{3}`$-power $`x^{}`$, where $`|x^{}|52^{i1}`$, and so $`w1w`$ must contain a $`\frac{7}{3}`$-power $`x=\mu (x^{})`$, where $`|x|52^i`$.
3. $`(u,v)=(0,ϵ)`$. This case is handled similarly to the previous case, and we omit the details.

By induction then, we have that $`waw`$ contains a $`\frac{7}{3}`$-power $`x`$, where $`|x|52^i`$. ∎

###### Lemma 7.

For $`i,j^+`$, let $`w`$ and $`s`$ be $`\frac{7}{3}`$-power-free words over $`\mathrm{\Sigma }_2`$ such that $`|w|=2^{i+1}1`$ or $`|w|=32^i1`$, and $`|s|=2^{j+1}1`$ or $`|s|=32^j1`$. Assume also that $`|s||w|`$. Let $`a`$ be an element of $`\mathrm{\Sigma }_2`$. Then $`sawawas`$ contains a $`\frac{7}{3}`$-power.

###### Proof.

Suppose $`a=1`$ (the case $`a=0`$ follows similarly). The proof is by induction on $`i`$. For the base case we have $`i=1`$ and either $`|w|=3`$ or $`|w|=5`$. An easy computation suffices to verify that for all $`w`$ with $`|w|=3`$ or $`|w|=5`$, and all $`a,b\mathrm{\Sigma }_2^2`$, $`a1w1w1b`$ contains a $`\frac{7}{3}`$-power.

Let us now assume that the lemma holds for all $`i^{}`$, where $`1<i^{}<i`$. Since $`w`$ avoids $`\frac{7}{3}`$-powers, and since $`|w|7`$, by Theorem 2 we can write $`w=u\mu (w^{})v`$, where $`u,v\{ϵ,0,1,00,11\}`$ and $`w^{}\mathrm{\Sigma }_2^{}`$ is $`\frac{7}{3}`$-power-free. Similarly, we can write $`s=u^{}\mu (s^{})v^{}`$, where $`u^{},v^{}\{ϵ,0,1,00,11\}`$ and $`s^{}\mathrm{\Sigma }_2^{}`$ is $`\frac{7}{3}`$-power-free. By applying a case analysis similar to that used in Cases (1)–(4) of the proof of Theorem 9 below, we can eliminate all but three cases: $`(u,v,u^{},v^{})\{(ϵ,ϵ,ϵ,ϵ),(ϵ,0,0,ϵ),(0,ϵ,ϵ,0)\}`$.

1. $`(u,v,u^{},v^{})=(ϵ,ϵ,ϵ,ϵ)`$. In this case $`w=\mu (w^{})`$. This is clearly not possible, since for $`i>1`$, both $`|w|=2^{i+1}1`$ and $`|w|=32^i1`$ are odd.
2. $`(u,v,u^{},v^{})=(ϵ,0,ϵ,0)`$. Then $`w=\mu (w^{})0`$, $`s=\mu (s^{})0`$, and

$$s1w1w1s=\mu (s^{})01\mu (w^{})01\mu (w^{})01\mu (s^{})0=\mu (s^{}0w^{}0w^{}0s^{})0.$$

If $`|w|=2^{i+1}1`$ or $`|w|=32^i1`$, we see that $`|w^{}|=2^i1`$ or $`|w|=32^{i1}1`$. Similarly, if $`|s|=2^{j+1}1`$ or $`|s|=32^j1`$, we see that $`|s^{}|=2^j1`$ or $`|s|=32^{j1}1`$. Hence, if $`i^{}=i1`$, we may apply the inductive assumption to $`s^{}0w^{}0w^{}0s^{}`$. We thus obtain that $`s^{}0w^{}0w^{}0s^{}`$ contains a $`\frac{7}{3}`$-power $`x^{}`$, and so $`s1w1w1s`$ must contain a $`\frac{7}{3}`$-power $`x=\mu (x^{})`$.
3. $`(u,v,u^{},v^{})=(0,ϵ,0,ϵ)`$. This case is handled similarly to the previous case, and we omit the details.

By induction then, we have that $`sawawas`$ contains a $`\frac{7}{3}`$-power. ∎

###### Lemma 8.

Let $`n`$ be a positive integer. Then $`n`$ can be written in the form $`2^i1`$, $`32^i1`$, $`52^i1`$, or $`(7+2j)2^i1`$ for some $`i,j`$.

###### Proof.

If $`n=1`$ then $`n=2^11`$ as required. Suppose then that $`n>1`$. Then we may write $`n1=m2^i`$, where $`m`$ is odd and $`i`$. But for any odd positive integer $`m`$, either $`m\{1,3,5\}`$, or $`m`$ is of the form $`7+2j`$ for some $`j`$, and the result follows. ∎

## 3 Main theorem

Let $`h:\mathrm{\Sigma }^{}\mathrm{\Sigma }^{}`$ be a morphism. We say that $`h`$ is *non-erasing* if, for all $`a\mathrm{\Sigma }`$, $`h(a)ϵ`$. Let $`E`$ be the morphism defined by $`E(0)=1`$ and $`E(1)=0`$. The following theorem is analogous to a result regarding overlap-free words due to Berstel and Séébold .

###### Theorem 9.

Let $`h:\mathrm{\Sigma }_2^{}\mathrm{\Sigma }_2^{}`$ be a non-erasing morphism. If $`h(01101001)`$ is $`\frac{7}{3}`$-power-free, then there exists an integer $`k0`$ such that either $`h=\mu ^k`$ or $`h=E\mu ^k`$.

###### Proof.

Let $`h(0)=x`$ and $`h(1)=x^{}`$ with $`|x|,|x^{}|1`$. The proof is by induction on $`|x|+|x^{}|`$. If $`|x|<7`$ and $`|x^{}|<7`$, then a quick computation suffices to verify that if $`h(01101001)`$ is $`\frac{7}{3}`$-power-free, then either $`h=\mu ^k`$ or $`h=E\mu ^k`$, where $`k\{0,1,2\}`$. Let us assume then, without loss of generality, that $`|x||x^{}|`$ and $`|x|7`$. The word $`x`$ must avoid $`\frac{7}{3}`$-powers, and so, by Theorem 2, we can write $`x=u\mu (y)v`$, where $`u,v\{ϵ,0,1,00,11\}`$ and $`y\mathrm{\Sigma }_2^{}`$. We will consider all 25 choices for $`(u,v)`$.

1. $`(u,v)\{(0,00),(00,0),(00,00),(1,11),(11,1),(11,11)\}`$. Suppose $`(u,v)=(0,00)`$. Then $`h(00)=0\mu (y)000\mu (y)00`$ contains the cube 000, contrary to the assumptions of the theorem. The argument for the other choices for $`(u,v)`$ follows similarly.
2. $`(u,v)\{(0,11),(00,1),(00,11),(1,00),(11,0),(11,00)\}`$. For any of these choices for $`(u,v)`$, $`h(00)=u\mu (y)vu\mu (y)v`$ contains a subword of the form $`abb\mu (y)`$ or $`\mu (y)bba`$ for some $`a,b\mathrm{\Sigma }_2`$, where $`ab`$. Since $`|x|7`$, $`|y|2`$, and so by Lemma 4 we have that $`h(00)`$ contains a $`\frac{7}{3}`$-power, contrary to the assumptions of the theorem.
3. $`(u,v)\{(ϵ,0),(0,ϵ),(ϵ,1),(1,ϵ)\}`$. Suppose $`(u,v)=(0,ϵ)`$. Then $`h(00)=0\mu (y)0\mu (y)`$. We have two subcases.

1. $`\mu (y)`$ begins with 01 or ends with 10. Then by Lemma 4, $`h(00)`$ contains a $`\frac{7}{3}`$-power, contrary to the assumptions of the theorem.
    2. $`\mu (y)`$ begins with 10 and ends with 01. Then $`h(00)=0\mu (y^{})01010\mu (y^{\prime \prime })`$ contains the $`\frac{5}{2}`$-power 01010, contrary to the assumptions of the theorem.

The argument for the other choices for $`(u,v)`$ follows similarly.
4. $`(u,v)\{(ϵ,00),(0,0),(00,ϵ),(ϵ,11),(1,1),(11,ϵ)\}`$. Suppose $`(u,v)=(00,ϵ)`$. Then $`h(00)=00\mu (y)00\mu (y)`$. The word $`\mu (y)`$ may not begin with a 0 as that would create the cube 000. We have then that $`h(00)=00\mu (y)0010\mu (y^{})`$ for some $`y^{}\mathrm{\Sigma }_2^{}`$. By Lemma 4, $`h(00)`$ contains a $`\frac{7}{3}`$-power, contrary to the assumptions of the theorem. The argument for the other choices for $`(u,v)`$ follows similarly.
5. $`(u,v)\{(0,1),(1,0)\}`$. Suppose $`(u,v)=(0,1)`$. By Lemma 8, the following three subcases suffice to cover all possibilities for $`|y|`$.

1. $`|y|=(7+2j)2^i1`$ for some $`i,j`$. We have $`h(00)=0\mu (y)10\mu (y)1=0\mu (y1y)1`$. By Lemma 5, $`y1y`$ contains a $`\frac{7}{3}`$-power. The word $`h(00)`$ must then contain a $`\frac{7}{3}`$-power, contrary to the assumptions of the theorem.
    2. $`|y|=52^i1`$ for some $`i`$. Again we have $`h(00)=0\mu (y)10\mu (y)1=0\mu (y1y)1`$. By Lemma 6, $`y1y`$ contains a $`\frac{7}{3}`$-power. The word $`h(00)`$ must then contain a $`\frac{7}{3}`$-power, contrary to the assumptions of the theorem.
    3. $`|y|=2^i1`$ or $`|y|=32^i1`$ for some $`i`$. We have two subcases.

    1. $`|x^{}|<7`$. We have $`h(0110)=0\mu (y)1x^{}x^{}0\mu (y)1`$. The only $`x^{}\mathrm{\Sigma }_2^{}`$ where $`|x^{}|<7`$ and $`1x^{}x^{}0`$ does not contain a $`\frac{7}{3}`$-power is

        $$x^{}\{10,0110,1001,011010,100110,101001\}.$$

        However, each of these words either begins or ends with 10, and so we have that $`h(0110)`$ contains a subword of the form $`100\mu (y)`$ or $`\mu (y)110`$. Hence, by Lemma 4 we have that $`h(0110)`$ contains a $`\frac{7}{3}`$-power, contrary to the assumptions of the theorem.
        2. $`|x^{}|7`$. By Theorem 2, we can write $`x^{}=u^{}\mu (z)v^{}`$, where $`u^{},v^{}\{ϵ,0,1,00,11\}`$ and $`z\mathrm{\Sigma }_2^{}`$ is $`\frac{7}{3}`$-power-free. Applying the preceding case analysis to $`x^{}`$ allows us to eliminate all but three subcases.

        1. $`(u^{},v^{})=(0,1)`$. We have

            $$h(0110)=0\mu (y)10\mu (z)10\mu (z)10\mu (y)1=0\mu (y1z1z1y)1.$$

            Moreover, by the same reasoning used in Case 5a and Case 5b, we have $`|z|=2^j1`$ or $`|z|=32^j1`$ for some $`j`$, and so by Lemma 7, $`y1z1z1y`$ contains a $`\frac{7}{3}`$-power. The word $`h(0110)`$ must then contain a $`\frac{7}{3}`$-power, contrary to the assumptions of the theorem.
            2. $`(u^{},v^{})=(1,0)`$. Then $`h(01)=0\mu (y)11\mu (z)0`$. The word $`\mu (z)`$ may not begin with a 1 as that would create the cube 111. We have then that $`h(01)=0\mu (y)1101\mu (z^{})0`$ for some $`z^{}\mathrm{\Sigma }_2^{}`$. By Lemma 4, $`h(01)`$ contains a $`\frac{7}{3}`$-power, contrary to the assumptions of the theorem.
            3. $`(u^{},v^{})=(ϵ,ϵ)`$. Then $`h(01)=0\mu (y)1\mu (z)`$. We have two subcases.

            * $`\mu (z)`$ begins with 01. Then $`h(01)=0\mu (y)101\mu (z^{})`$ for some $`z^{}\mathrm{\Sigma }_2^{}`$. The word $`\mu (y)`$ may not end in 10 as that would create the $`\frac{5}{2}`$-power 10101. Hence $`h(01)=0\mu (y^{})01101\mu (z^{})`$ for some $`y^{}\mathrm{\Sigma }_2^{}`$. If $`\mu (z^{})`$ begins with 10, then $`h(01)`$ contains the $`\frac{7}{3}`$-power 0110110. If $`\mu (z^{})`$ begins with 01, then $`h(01)`$ contains the $`\frac{5}{2}`$-power 10101. Either situation contradicts the assumptions of the theorem.
                * $`\mu (z)`$ begins with 10. Then $`h(01)=0\mu (y)110\mu (z^{})`$ for some $`z^{}\mathrm{\Sigma }_2^{}`$. By Lemma 4, $`h(01)`$ contains a $`\frac{7}{3}`$-power, contrary to the assumptions of the theorem.

The argument for the other choice for $`(u,v)`$ follows similarly.
6. $`(u,v)=(ϵ,ϵ)`$. In this case we have $`x=\mu (y)`$.

All cases except $`x=\mu (y)`$ lead to a contradiction. The same reasoning applied to $`x^{}`$ gives $`x^{}=\mu (y^{})`$ for some $`y^{}\mathrm{\Sigma }_2^{}`$. Let the morphism $`h^{}`$ be defined by $`h^{}(0)=y`$ and $`h^{}(1)=y^{}`$. Then $`h=\mu h^{}`$, and by Theorem 1, $`h^{}(01101001)`$ is $`\frac{7}{3}`$-power-free. Moreover, $`|y|<|x|`$ and $`|y^{}|<|x^{}|`$. Also note that for the preceding case analysis it sufficed to consider the following words only: $`h(00)`$, $`h(01)`$, $`h(10)`$, $`h(11)`$, $`h(0110)`$, $`h(1001)`$, and $`h(01101001)`$. However, 00, 01, 10, 11, 0110, and 1001 are all subwords of 01101001. Hence, the induction hypothesis can be applied, and we have that either $`h^{}=\mu ^k`$ or $`h^{}=E\mu ^k`$. Since $`E\mu =\mu E`$, the result follows. ∎

We now establish the following corollary.

###### Corollary 10.

Let $`h:\mathrm{\Sigma }_2^{}\mathrm{\Sigma }_2^{}`$ be a morphism such that $`h(01)ϵ`$. Then the following statements are equivalent.

1. The morphism $`h`$ is non-erasing, and $`h(01101001)`$ is $`\frac{7}{3}`$-power-free.
2. There exists $`k0`$ such that $`h=\mu ^k`$ or $`h=E\mu ^k`$.
3. The morphism $`h`$ maps any infinite $`\frac{7}{3}`$-power-free word to an infinite $`\frac{7}{3}`$-power-free word.
4. There exists an infinite $`\frac{7}{3}`$-power-free word whose image under $`h`$ is $`\frac{7}{3}`$-power-free.

###### Proof.

(a) $``$ (b) was proved in Theorem 9.

(b) $``$ (c) follows from Lemma 1 via König’s Infinity Lemma.

(c) $``$ (d): We need only exhibit an infinite $`\frac{7}{3}`$-power-free word: the Thue-Morse word, $`\mu ^\omega (0)`$, is overlap-free and so is $`\frac{7}{3}`$-power-free.

(d) $``$ (a): Let $`𝐰`$ be an infinite $`\frac{7}{3}`$-power-free word whose image under $`h`$ is $`\frac{7}{3}`$-power-free. By Theorem 3, $`𝐰`$ must contain 01101001, and so $`h(01101001)`$ is $`\frac{7}{3}`$-power-free.

To see that $`h`$ is non-erasing, note that if $`h(0)=ϵ`$, then since $`h(01)ϵ`$, $`h(1)ϵ`$. But then $`h(01101001)=h(1)^4`$ is not $`\frac{7}{3}`$-power-free, contrary to what we have just shown. Similarly, $`h(1)ϵ`$, and so $`h`$ is non-erasing. ∎

Let $`h:\mathrm{\Sigma }_2^{}\mathrm{\Sigma }_2^{}`$ be a morphism. We say that $`h`$ is the *identity morphism* if $`h(0)=0`$ and $`h(1)=1`$. The following corollary gives the main result.

###### Corollary 11.

An infinite $`\frac{7}{3}`$-power-free binary word is a fixed point of a non-identity morphism if and only if it is equal to the Thue-Morse word, $`\mu ^\omega (0)`$, or its complement, $`\mu ^\omega (1)`$.

###### Proof.

Let $`h:\mathrm{\Sigma }_2^{}\mathrm{\Sigma }_2^{}`$ be a non-identity morphism, and let us assume that $`h`$ has a fixed point that avoids $`\frac{7}{3}`$-powers. Then $`h`$ maps an infinite $`\frac{7}{3}`$-power-free word to an infinite $`\frac{7}{3}`$-power-free word, and so, by Corollary 10, $`h`$ is of the form $`\mu ^k`$ or $`E\mu ^k`$ for some $`k0`$. Since $`h`$ has a fixed point, it is not of the form $`E\mu ^k`$, and since $`h`$ is not the identity morphism, $`h=\mu ^k`$ for some $`k1`$. But the only fixed points of $`\mu ^k`$ are $`\mu ^\omega (0)`$ and $`\mu ^\omega (1)`$, and the result follows. ∎

## 4 The constant $`\frac{7}{3}`$ is best possible

It remains to show that the constant $`\frac{7}{3}`$ given in Corollary 11 is best possible; *i.e.*, Corollary 11 would fail to be true if $`\frac{7}{3}`$ were replaced by any larger rational number. To show this, it suffices to exhibit an infinite binary word $`𝐰`$ that avoids $`(\frac{7}{3}+ϵ)`$-powers for all $`ϵ>0`$, such that $`𝐰`$ is the fixed point of a morphism $`h:\mathrm{\Sigma }_2^{}\mathrm{\Sigma }_2^{}`$, where $`h`$ is not of the form $`\mu ^k`$ for any $`k0`$.

For rational $`\alpha `$, we say that a word $`w`$ *avoids $`\alpha ^+`$-powers* if $`w`$ avoids $`(\alpha +ϵ)`$-powers for all $`ϵ>0`$.

Let $`h:\mathrm{\Sigma }_2^{}\mathrm{\Sigma }_2^{}`$ be the morphism defined by

$`h(0)`$ $`=`$ $`0110100110110010110`$
$`h(1)`$ $`=`$ $`1001011001001101001.`$
Since $`|h(0)|=|h(1)|=19`$, $`h`$ is not of the form $`\mu ^k`$ for any $`k0`$. We will show that the fixed point $`h^\omega (0)`$ avoids $`\frac{7}{3}^+`$-powers by using a technique similar to that given by Karhumäki and Shallit . We first state the following lemma, which may be easily verified computationally.

###### Lemma 12.

1. Suppose $`h(ab)=th(c)u`$ for some letters $`a,b,c\mathrm{\Sigma }_2`$ and words $`t,u\mathrm{\Sigma }_2^{}`$. Then this inclusion is trivial (that is, $`t=ϵ`$ or $`u=ϵ`$).
2. Suppose there exist letters $`a,b,c\mathrm{\Sigma }_2`$ and words $`s,t,u,v\mathrm{\Sigma }_2^{}`$ such that $`h(a)=st`$, $`h(b)=uv`$, and $`h(c)=sv`$. Then either $`a=c`$ or $`b=c`$.

###### Theorem 13.

The fixed point $`h^\omega (0)`$ avoids $`\frac{7}{3}^+`$-powers.

###### Proof.

The proof is by contradiction. Let $`w\mathrm{\Sigma }_2^{}`$ avoid $`\frac{7}{3}^+`$-powers, and suppose that $`h(w)`$ contains a $`\frac{7}{3}^+`$-power. Then we may write $`h(w)=xyyy^{}z`$ for some $`x,z\mathrm{\Sigma }_2^{}`$ and $`y,y^{}\mathrm{\Sigma }_2^+`$, where $`y^{}`$ is a prefix of $`y`$, and $`|y^{}|/|y|>\frac{1}{3}`$. Let us assume further that $`w`$ is a shortest such string, so that $`0|x|,|z|<19`$. We will consider two cases.

Case 1: $`|y|38`$. In this case we have $`|w|6`$. Checking all 20 words $`w\mathrm{\Sigma }_2^6`$ that avoid $`\frac{7}{3}^+`$-powers, we see that, contrary to our assumption, $`h(w)`$ avoids $`\frac{7}{3}^+`$-powers in every case.

Case 2: $`|y|>38`$. Noting that if $`h(w)`$ contains a $`\frac{7}{3}^+`$-power, it must contain a square, we may apply a standard argument (see  for an example) to show that Lemma 12 implies that $`h(w)`$ can be written in the following form:

$$h(w)=A_1A_2\mathrm{}A_jA_{j+1}A_{j+2}\mathrm{}A_{2j}A_{2j+1}A_{2j+2}\mathrm{}A_{n1}A_n^{}A_n^{\prime \prime },$$

for some $`j`$, where

$`A_i`$ $`=`$ $`h(a_i)\text{for}i=1,2,\mathrm{},n\text{and}a_i\mathrm{\Sigma }_2`$
$`A_n`$ $`=`$ $`A_n^{}A_n^{\prime \prime }`$
$`y`$ $`=`$ $`A_1A_2\mathrm{}A_j`$
$`=`$ $`A_{j+1}A_{j+2}\mathrm{}A_{2j}`$
$`y^{}`$ $`=`$ $`A_{2j+1}A_{2j+2}\mathrm{}A_{n1}A_n^{}`$
$`z`$ $`=`$ $`A_n^{\prime \prime }.`$
Since $`y^{}`$ is a prefix of $`y`$, and since $`|y^{}|/|y|>\frac{1}{3}`$, $`A_n^{}`$ must be a prefix of $`A_k`$, where $`k=\frac{j}{3}+1`$. However, noting that for any $`a\mathrm{\Sigma }_2`$, any prefix of $`h(a)`$ suffices to uniquely determine $`a`$, we may conclude that $`A_k=A_n`$. Hence, we may write

$$h(w)=A_1A_2\mathrm{}A_{k1}A_k\mathrm{}A_jA_{j+1}A_{j+2}\mathrm{}A_{j+k1}A_{j+k}\mathrm{}A_{2j}A_{2j+1}A_{2j+2}\mathrm{}A_{n1}A_n,$$

where

$`y`$ $`=`$ $`A_1A_2\mathrm{}A_{k1}A_k\mathrm{}A_j`$
$`=`$ $`A_{j+1}A_{j+2}\mathrm{}A_{j+k1}A_{j+k}\mathrm{}A_{2j}`$
$`y^{}z`$ $`=`$ $`A_{2j+1}A_{2j+2}\mathrm{}A_{n1}A_n`$
$`=`$ $`A_1A_2\mathrm{}A_{k1}A_k.`$
We thus have

$$w=(a_1a_2\mathrm{}a_j)^2a_1a_2\mathrm{}a_k,$$

where $`k=\frac{j}{3}+1`$. Hence, $`w`$ is a $`\frac{7}{3}^+`$-power, contrary to our assumption. The result now follows. ∎

Theorem 13 thus implies that the constant $`\frac{7}{3}`$ given in Corollary 11 is best possible.

## Acknowledgements

The author would like to thank Jeffrey Shallit for suggesting the problem, as well as for several other suggestions, such as the example $`001001\mu ^\omega (1)`$ given in the introduction, and for pointing out the applicability of the proof technique used in Section 4.


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# Structure optimization effects on the electronic properties of Bi2Sr2CaCu2O8

## I Introduction

The study of the electronic properties of the high-temperature superconductors (HTSC) has been a major research topic in material physics, since their discoveries in the late eighties.Bednorz and Mueller (1986) The normal metallic state ($`T>`$ Tc) of such compounds has been itself a matter of controversy due to the anomalous behavior of its resistivity and transport properties, compared to classical metals. These anomalies seem to point to a non Fermi liquid behavior of the normal state low lying excitations, at least in the low doping regime, and to account for it new theories have been necessarily postulated (see Ref. Anderson, 1991 and references therein). It is equally puzzling that many compounds belonging to different families of HTSC cuprates with different chemical components and crystal structures show on the other hand a remarkably similar behavior. It is now generally accepted that the origin of these similarities stems from the CuO2 planar complex, existent in different form in all the HTSC cuprate families, where the main physics resides and where it is believed that the Cooper pairs form at low temperature. The one-band Hubbard model, where only the strong interactions in the CuO planes are considered, is able to reproduce the flat quasiparticle band with Cud-Op character which tends to pin the Fermi level leading to a van Hove singularity near the X point (or  depending on the space group). Such a feature has indeed been observed in angular-resolved photoemission (ARPES) experiments.Dessau et al. (1993)

Due to the refinement obtained by modern spectrometers, i.e. better $`\mathrm{\Delta }E`$ and $`\mathrm{\Delta }k`$ resolution, very detailed analysis of the Fermi surface topology started to appear in the literature, renewing the interest in studying the electronic properties in the normal and superconducting state. Among the HTSC cuprates, the two layer compound of the bismuth family, i.e. Bi2Sr2CaCu2O8 (or Bi-2212 in a shorter notation), has been chosen as a prototype for spectroscopic studies, due to the relative ease of characterizing a stable crystalline surface not exposed to segregation or oxygen depletion phenomena.Ori et al. (1995) A large number of studies can be found in the literature (for a recent review see Ref. Damascelli et al., 2001 and reference therein), which investigated the topology of the Fermi surface of Bi-2212 as a function of photon energy, temperature and doping concentration. There are two major complications in the analysis of the Fermi surface topology. The first is the existence of matrix element effects inherent in the photoexcitation process, which was recently clarified by the theoretical work of Bansil, Lindroos, and coworkers,Bansil and Lindroos (1999); Lindroos et al. (2002) and supplied for a unified picture on the long debated character, i.e. ‘hole’ or ‘electron’-like, of the Fermi surface. In addition, diffraction experiments on the composition of Bi-2212 indicated the presence of an incommensurate superstructure Levin et al. (1994); Miles et al. (1998); Etrillard et al. (2000) in the Bi-O plane (or Bi-O ‘modulation’), near to a commensurate orthorhombic distorted cell $`\sqrt{2}\times 5\sqrt{2}`$ with axes at $`45^{}`$ with respect to the in-plane Cu-O bonds. Refined ARPES measurements have shown the existence of such ‘umklapp’ bands produced by zone-folding along the distortion direction, which overlap with the main Fermi sheets at several points of the Brillouin zone.

In order to interpret the experimental data, detailed analysis from first principles are therefore very much needed, which takes into account all the chemical components of the material. The first band structure calculations of Bi-2212 Massidda et al. (1988); Krakauer and Pickett (1988); Hybertsen and Mattheiss (1988); Szpunar and Smith Jr. (1992) appeared shortly after the discovery of the Bismuth family of HTSC’s. In all cases, the body centered tetragonal structure, or the face centered structure has been adopted to describe the crystal together with the experimental volume and atomic positions; no real structure optimization has been attempted. Some years ago Singh and Pickett Singh and Pickett (1995) investigated the influence of the orthorhombic distortion in the Bi-O plane on the bands near the Fermi level, although they focused the attention on the one CuO2 plane compound, i.e. Bi-2201. This work clearly shows that the distortion induces some variations in the binding energy of the bands stemming from the BiO plane, and puts forward that similar effects may play a role also in the two and three CuO layers compounds, Bi-2212 and Bi-2223. The displacements from the tetragonal positions have been indicated as a possible cause for the absence of the BiO pockets at the Fermi surface predicted by photoemission Dessau et al. (1993) and, more unambiguously, tunnelling experiments.Tanaka (1989); Shih et al. (1991)

In the following we present a refined analysis of the electronic properties of Bi-2212 by means of first-principles density functional techniques. The work is organized as follows. After a brief introduction of the Bi-2212 crystal structure in Sec. II, the method in use and some computational details are presented in Sec. III. The discussion of the results will be addressed in two separate sections: In Sec. IV we will still rely on the BCT cell, optimizing cell parameters and internal atomic positions, while in Sec. V a possible improvement over the tetragonal description in terms of an “averagely-distorted” orthorhombic (AD-ORTH) cell will be presented. The main focus will be on the Fermi surface topology, and generally, on the band structure close to the Fermi level, and, for the first time to our knowledge, on the calculations of the Raman-active phonon frequencies and eigenvalues from first principles.

## II Crystal structure: BCT vs. AD-ORTH

Bi-2212 belongs, together with the one layer (Bi-2201) and three layers (Bi-2223) compounds, to the bismuth HTSC cuprate family. The basic unit is composed of two CuO2 planes per cell (one Cu and two O atoms per plane) separated by Ca ions, and two Bi-O layers separated from each of the CuO complexes by a Sr-O layer. The Bi-O planes have, similarly to the Cu-O chains in the Yttrium family, the role of a ‘charge reservoir’, attracting electrons and therefore doping the CuO2 planes with holes. When the complex superstructures in the BiO plane observed by diffraction experiments are neglected, the crystal structure of Bi-2212 is well represented by the body centered tetragonal cell (with space group I4/mmm) shown in Fig. 1(a). The superstructure arises because of the mismatch between the equilibrium Bi-O bond length and the lattice constant imposed by the CuO2 planar nets. The weak coupling of the two BiO planes has been found to favor the appearance of such distortion, as opposed to the case of the Tl-2212 compound, where the shorter distance between the TlO planes is responsible for its absence. Moreover, the observed superstructure is incommensurate with respect to the Cu-O lattice constant, and is only approximately arranged by a $`\sqrt{2}\times 5\sqrt{2}`$ orthorhombic cell (see for instance Fig. 1 in Ref. Levin et al., 1994). The full account of these distortions represents a severe task even for modern computers, as far as first-principles supercell calculations are involved. We therefore chose a more simplistic approach, considering the average displacements of the atoms from their tetragonal sites. Insets (b) and (c) in Fig. 1 show how the displacements of the OBi and Bi atoms in the BiO planes, allowed by an orthorhombic $`\sqrt{2}\times \sqrt{2}`$ cell (with space group Bbmb), account for the mean expansion and contraction of the Bi-O bonds. The type of distortion is the same as simulated by Singh and Pickett Singh and Pickett (1995) for the one layer Bi-2201 compound, whereas we stress that for the Bi-2201 crystal the $`\sqrt{2}\times \sqrt{2}`$ cell itself is the commensurate analogue to the real incommensurate superstructure. Here, it suffices to say that in-plane average displacements of around $`0.5`$ Å ($`0.14`$ Å) along the distortion direction are observed for the OBi (Bi, OSr) atoms.Miles et al. (1998) More details on the experimental lattice parameters as well as planar and off-plane coordinates of all the atoms in the BCT and AD-ORTH cells will be given in tables later in the paper.

## III Method and computational details

All calculations have been carried out using the full-potential linearized augmented plane-wave (FP-LAPW) method Andersen (1975); Singh (1994) and its recent extension (APW+lo) as implemented in the WIEN2k code.Blaha et al. (1999) The muffin-tin radii inside which the plane waves are augmented by radial functions expanded over spherical harmonics have been chosen to be 1.9 (Ca), 1.9 (Cu), 2.2 (Sr), 2.25 (Bi), and 1.45 (O) Bohr. Exchange and correlation effects are accounted for by the local density approximation (LDA). In the wave function expansion $``$ 2200 (2400) basis functions at the $`\mathrm{\Gamma }`$ point have been used, while 40 (27) special $`𝐤`$ points within the irreducible part of the BZ sufficed for Brillouin-zone (BZ) integrations for the BCT and AD-ORTH structures, respectively. Starting from the experimental parameters we have optimized the volume and $`c/a`$ ratio for the BCT (and also $`b/a`$ for the AD-ORTH cell) by minimization of the total energy. At each step the atoms were allowed to relax to their equilibrium positions under the influence of the Hellmann-Feynman forces, a procedure leading to very accurate equilibrium structures. The remanent forces in this case are less than $`0.2`$ mRy/a.u., which is an important ingredient for the estimation of reliable phonon frequencies. A detailed description of the atomic force calculation within the LAPW method is given in Ref. Kouba and Ambrosch-Draxl, 1997. Within the frozen-phonon approach a polynomial fit of calculated atomic-force values is carried out. For the fully symmetric $`A_g`$ modes this was done for the equilibrium position plus two to four different displacements of each participating atom along the Cartesian axis. Diagonalisation of the dynamical matrix yields the phonon frequencies as well as the normal vectors of the vibrations.

## IV Results for the BCT cell

### IV.1 Structural optimization

Band structure calculations adopting tetragonal (or almost tetragonal) body centered or face centered cells for the description of the Bi-2212 crystal go back to the late eighties,Massidda et al. (1988); Hybertsen and Mattheiss (1988); Krakauer and Pickett (1988); Szunyogh et al. (1991) shortly after the discovery of high temperature superconductivity in doped La2CuO4Bednorz and Mueller (1986) and other cuprates. In all cases lattice parameters taken from experiments have been used and no optimization of the volume and atomic coordinates has been attempted. It has been instead demonstrated recently during the study of another HTSC, Kouba et al. (1999) i.e. YBa2Cu3O7, that the optimization of the crystal parameters (volume, $`c/a`$ ratio, atomic coordinates) within the local density approximation lead to a better agreement with experiments for what concerns the Fermi surface topology and the values of Raman-active phonon frequencies. Starting from the experimental data by Sunshine et al. Sunshine et al. (1988) (Exp) we have optimized the volume (Vol-Opt) or both, volume and $`c/a`$ ratio (Full-Opt) by standard total energies techniques (see Table 1). Atoms were allowed to relax to their equilibrium positions at each step of the minimization procedures. The case where internal coordinates are relaxed using the experimental lattice volume and $`c/a`$ ratio (Atom-Opt) is also given. As evident from Table 1 the well known LDA underestimation of the volume amounts to more than $`10`$% (theory $`202.2`$ Å3, experiment $`226.3`$ Å3), while for YBCO Kouba et al. (1999) it was around $`6`$% only. The optimized $`c/a`$ ratio is $`2`$% larger than the experimental one, but its influence on the cohesive energy and the equilibrium positions of the nuclei is small. The band structure for the experimental cell agrees very well with other LAPW results,Massidda et al. (1988); Krakauer and Pickett (1988) and will not be given here. Both, the volume reduction and the increase in the $`c/a`$ ratio results in a squeezing of the Cu-O in-plane bond length; as a net effect, as will be evidenced in the next section, hybridization between CuO2 and BiO planes through the SrO plane is favored inducing both BiO bands to cross the Fermi level. This is consistent with the results obtained by Szpunar et al. in Ref. Szpunar and Smith Jr., 1992, who investigated the effect of stress along the $`c`$ axis by decreasing the c/a ratio up to $`12`$%, and found consistently the opposite trend, i.e. the BiO bands move to lower energies. For what concerns the atomic coordinates within the cell, a relevant change is the sizable increase of the dimpling in the SrO plane (of around $`0.3`$ Å), while it is only slightly reduced in the CuO2 and BiO planes. The dimpling of the CuO2 plane in HTSC has been shown to be connected to the bifurcation of the saddle point near the  point,Andersen et al. (1994) and much attention has been devoted to it in the framework of the van Hove scenario.Markiewicz (1997)

### IV.2 Fermi surface

Fig. 2 depicts the calculated cross cuts of the Fermi surface with the $`k_z=0`$ plane. The dispersion along the direction perpendicular to the plane is very low due to the high 2D character of the layered cuprates. The contour plots have been obtained by associating a sharp Lorentzian to each eigenvalue and summing the contribution at the Fermi level from all the bands at each k-point; the small broadening induced in this way has therefore no physical origin. The plots are centered around the $`X(\pi /a,\pi /a)`$ point, while $`\mathrm{\Gamma }(0,0)`$ and $`Z(0,2\pi /a)`$ (or equivalently $`(0,\pi /a)`$) are at the corners of the squares. Moving from the experimental structure (Fig. 2(a)) to the fully optimized structure (Fig. 2(b)) we observe small but visible changes in the Fermi surface topology. The two main barrels centered at $`X`$, arising from the Cud-Op bands, giving rise to the well known hole-like Fermi surface, attain a more rounded shape and the splitting (usually indicated as “bilayer splitting”) of the bonding and antibonding parts is generally reduced. Near the  point, where the splitting is expected to be larger, the interpretation is complicated by the hybridization with the BiO orbitals, which induces an anticrossing between the bands. Both BiO bands, with antibonding character and $`p_{(x,y)}`$ symmetry, are found to cross the Fermi level for the optimized structure, giving rise to two distinct intersecting pockets around , which dope the CuO2 planes with additional holes. The main issue about these pockets is that there is no evidence of them in both, photoemission and tunnelling experiments, which is normally attributed to the incommensurate structural modulation/distortion present in the BiO plane. (We will come back to this issue in Sec. V.2.) Bansil, Lindroos and coworkers Bansil and Lindroos (1999); Lindroos et al. (2002) have shown by means of the KKR method and one-step photoemission theory that matrix elements modulate the intensity of the spectra at the Fermi level differently depending on the wave vector and energy of the incoming photon. Yet, in all their calculations, the potentials were adjusted in an ad-hoc manner in order to shift the BiO bands above the Fermi level. While matrix elements effect and low scattering cross-sections for the bands in the BiO plane might explain their absence in ARPES measurements, tunnelling experiment on the other hand are less criticizable. Notwithstanding, it has been shown recently that filtering effects stemming from the symmetry of the surface’ electronic states are responsible for the observed suppression of the tunnelling conductance in case of a CuO terminated surfaceMisra et al. (2002), and therefore a simulation of scanning tunnelling spectra on BiO-plane terminated surfaces might help in the future to clarify this argument. The explicit treatment of correlation effects in the CuO2 plane beyond the mean-field does not modify this picture leaving the hybridization between Cu and BiO bands unaltered. Work along this line is under way and will be presented in a separate contribution.Bellini et al.

Since photoemission and even more tunnelling experiments probe only the surface layers of a material and since the BiO plane is the natural cleavage plane during sample preparation, one might argue that the surface BiO bands might slightly deviate from the bulk ones. We have therefore investigated this possibility and simulated the presence of a BiO plane terminated (001) surface. Thereby we used a supercell technique which considers repeated slabs, each composed of two halves of BCT cells embedded in vacuum. The in-plane lattice constant was the one determined in the optimization of the bulk, while the atoms were allowed to relax along the direction perpendicular to the surface. Such relaxations were found to be of limited size, consistent with the highly two-dimensional nature of the compound, but still induced slight changes in the Fermi surface (see Fig. 2(c)). The dimpling in the BiO plane doubles in value (from 0.09 to 0.16 Å) and the BiO bands becomes almost degenerate crossing the $`\mathrm{\Gamma }`$- direction at the same point. The CuO barrels move towards the  point and the BiO pockets becomes less distinguishable. Overall, the so optimized Fermi surface compares better with ARPES measurement (see for instance Ref. Aebi et al., 1994; Bogdanov et al., 2001; Sato et al., 2001; Feng et al., 2002; Kordyuk et al., 2002; Asensio et al., 2003).

### IV.3 Raman-active phonons

A rigorous test for the quality of any structural characterization, is the calculation of the phonon frequencies, which, through the dynamical matrix, gives an account on how well the equilibrium positions as well as the bonding between the atoms are described. For the tetragonal cell, 14 Raman active ($`q=0`$) modes (6$`A_{1g}`$ \+ 1$`B_{1g}`$ \+ 7$`E_g`$) are predicted by the I4/mmm space group. The $`A_{1g}`$ modes are symmetric c-axis vibration of Bi, Sr, Cu, OBi, OSr and OCu atoms, the $`B_{1g}`$ phonon is the out-of-phase motion of the OCu atoms also along the c-axis, and Eg vibrations are planar ab displacements. The frequencies of the $`A_{1g}`$ c-axis Raman-active modes and the corresponding eigenvectors, obtained by the frozen phonon approach, are listed in Table 2. We start the discussion by saying that while the frequencies of the measured phonon peaks agree well under similar experimental conditions, their assignments have changed sensibly during the last decade and among different groups. Focusing only on the most recent investigations,not  the strongest dispute concerns the origin of the two highest frequencies, i.e. at around 460 and 630 cm-1, which were attributed to the motion of the OBi and OSr atoms Kakihana et al. (1996); Chen et al. (1998); Osada et al. (1999); Williams et al. (2000); Pantoja et al. (1998), respectively, or viceversa.Kendziora et al. (1997) The frequency around 115 and 130-140 cm-1 is concordantly believed to stem from Sr and Cu vibrations along the c-axis. On the other hand, fewer investigations focussed onto the low frequency part of the spectrum where the phonons of the heavier atom, i.e. Bi, should appear, and a well resolved peak at around 60 cm-1 has been successfully observed.Osada et al. (1998); Boekholt et al. (1992); Sapriel et al. (1991) Attribution of the peaks in the Raman spectra have been achieved either by investigating the change in frequencies and/or intensities upon substitution with Y or Pb atoms, or by isotopes,Pantoja et al. (1998) or by comparing with existent theoretical calculations. For the former type of analysis, the attribution strongly depends on the choice of the atomic site where the substitution is believed to take place. From the theoretical side, lattice dynamics calculations in the framework of the shell model have been performed more than a decade ago Prade et al. (1989) and found the 6 A1g phonons to be placed at 87, 164, 182, 387, 493 and 517 cm-1. A shortcoming of this method is that the choice of the interatomic potentials, which enter the calculations as parameters, is not unique and consequently interactions in the crystal might be not accounted for properly.

As can be inferred from columns 2-7 of Table 2, which list the normal vectors of phonons, we attribute the 6 frequencies, in increasing order of eigenvalue, to the main vibrations of Bi, Cu, Sr, OBi, OCu and OSr. While the motion of the three oxygens have a somewhat purer character, the lower vibrations involve the in- and out-of-phase motion of more than one atom. The most striking deviations from the experiments are found for the vibration of the oxygen atom in the BiO plane (233 vs. 460 cm-1), and the opposite assignment of the phonons at 116 and 163 cm-1. Our calculations support those experiments that attribute the frequency at around 630 cm-1 to the c-axis vibration of the apical OSr atom. Reasonable but not satisfactory agreement is found therefore only for the three phonons stemming from the Bi, OCu and OSr atoms, which are found to be around 15% weaker than their experimental counterparts.

What might be the reason for this disagreement? Regarding the opposite attribution of the 116 and 163 cm-1 phonons, we might say that explicit inclusion of correlation effects beyond the mean field in the Cu d bands are expected to change the bond strength and orbital localization in the CuO2 plane, and consequently influence the restoring force acting on the Cu and O atoms. On the other hand LDA (or GGA)-frozen phonon calculations have demonstrated in the recent past to be able to reproduce very accurately the measured Raman-active phonons of other correlated superconductors such as YBaCuO Kouba et al. (1999), La2-xBaxCuO4 Thonhauser and Ambrosch-Draxl (2003) and RNi2B2C (with R=Y,Lu) Ravindran et al. (2003), and it is therefore puzzling why only for Bi-2212 correlation effects should play a role. For what concerns the vibration of the OBi atom, the calculated vibrational frequency is only half of the measured value, a deviation that is too large to be ascribed to the approximation adopted in the method. The inadequacy of the tetragonal approximation for the structural characterization of Bi-2212 compound seems therefore the only plausible explanation for this large discrepancy. Expansion and contraction of the Bi-O bonds along the distortion direction, induced by the displacement of the atoms from the tetragonal positions, might change the nature of the bonds together with the mutual distances between the atoms and consequently the stiffness of the restoring force. Moreover modes that are forbidden in a tetragonal cell become Raman-active in an orthorhombic one, and for large atomic displacements even the $`q=0`$ selection rules may be affected and additional modes may appear. We will investigate this point in Sec. V.3.

## V Results for the AD-ORTH cell

### V.1 Structural optimization

Similarly to what has been done for the BCT cell, we present in Table 3, a comparative listing of structural data for the AD-ORTH structure. Now both, the $`c/a`$ and $`b/a`$ lattice constant ratios have been optimized in the AD-ORTH structure. In Table 3 the labels ’Full-Opt’, ’Vol-Opt’, ’Exp-Opt’ have the same meaning as in Table 1. Experimental data for the $`Bbmb`$ cell have been taken from Ref. Miles et al., 1998. In addition to the $`z`$ coordinates of the atoms, the $`x`$ coordinates are given; the origin of the cell is shifted by $`(a/2,b/2,c/4)`$ from the one of the BCT cell, while the orthorhombic $`x`$ and $`y`$ axis are rotated by $`45^{}`$ with respect to the tetragonal cell and point along the Bi-O bond directions. Compared to the BCT cell, a smaller reduction of the volume is found by LDA (4.2% vs. 10%); the $`c/a`$ ($`b/a`$) ratio increases (decreases) by about 2 (3.4)%. The atomic $`z`$-coordinates are generally very similar to the ones in the BCT cell, while only a slight enhancement of the dimpling in SrO plane is found. As depicted in Fig. 1, the average displacements from the tetragonal positions of the Bi and O atoms in the BiO layers induce alternate expanded and contracted Bi-O bond distances along the $`x`$ direction, which amount to 2.69 $`\pm `$0.64 Å and to 2.67 $`\pm `$0.55 Åfor the experimental and fully optimized structure, respectively. Along the other bond direction, which is now distorted into a zig-zag line, the average bond distances are 2.72 Å and 2.59 Åfor the experimental and optimized cell, respectively. Total energy calculations performed with the experimental lattice constants show that the distorted structure is more stable than the tetragonal one; the difference in the total energy amounts to 0.60 eV per formula unit, similarly to what has been found for the Bi-2201 compound.Singh and Pickett (1995) This is a first clear indication that the tetragonal description is far from being realistic, and, as put forward for the Bi-2201 compound, one should not entirely rely on it when comparing with ARPES or Raman experiments.

### V.2 Band structure and Fermi surface

The large structural distortion in the BiO plane of the one layer bismuth cuprate, i.e. Bi-2201, has been demonstratedSingh and Pickett (1995) to induce a sensible (400 meV) upwards shift of the partially occupied BiO bands that dip below the Fermi level near the  point of the tetragonal Brillouin zone. We plot in Fig. 3 the band structure in the vicinity of the Fermi level for Bi-2212 in the BCT (a) and AD-ORTH structure (b), along the $`\mathrm{\Gamma }M`$ line of the orthorhombic Brillouin zone; The same k-point direction has been chosen for Bi-2201 so that Fig. 3 and Fig. 3 in Ref. Singh and Pickett, 1995 are directly comparable. The  2D symmetry point of the tetragonal cell sits in the middle of the $`\mathrm{\Gamma }M`$ line. Four of the six bands which cross the Fermi level stem from the BiO plane (doubled by the folding) while the other two are the bilayer-splitted CuO bands mirrored across the zone boundaries due to the $`X\mathrm{\Gamma }`$ folding. In spite of the similarities between the one and two CuO layers compounds discussed above, it can be inferred from Fig. 3 that the distortion in the Bi-2212 does not sensibly move the BiO bands neither it visibly reduces the hybridization with the CuO bands below. The different behavior of Bi-2201 and Bi-2212 might be ascribed to the stronger interactions between the BiO and CuO2 planes found in latter; the larger overlap between the orbitals is also testified by the larger number of hole-carriers per CuO2 plane transferred by the BiO plane.

As a result, now there are many more bands that cross the Fermi level enormously complicating the topology of the Fermi surface, as shown in Fig. 4. While multiple CuO barrels have been detected in several experiments and correctly assigned to the scattering of the photoemitted electron from the orthorhombic distorted BiO planes, no clear evidence of neither one nor several BiO pockets have been found. The similarities between the Bi-2201 and Bi-2212 Fermi surfaces, evidenced by ARPES experiments, on the other hand suggest that the broadening of the bands due to the incommensurate and disordered nature of the distortion together with finite energy resolution of the spectrometers might justify why many of the details of the Fermi surface are smeared out and do not result into clear features at the Fermi level. Moreover, the photoemission cross section from electrons in the BiO plane is also much smaller than for the CuO2 planes, which might compromise their detection at the Fermi level.

### V.3 Raman-active phonons

In most of the Raman scattering experiments present in the literature the assignment of the phonon modes have been carried out starting from the I4/mmm space group used for the tetragonal cell. But, since more phonon peaks are usually observed in the spectra than what is expected in a tetragonal structure, it is also a common opinion that several other vibrations become Raman active due to the distortion or to folding at the Brillouin zone edge. As for the BCT cell, also for the AD-ORTH cell the Ca atoms are placed at the centers of inversions and associated vibrations are therefore Raman inactive. A group-theoretical analysis within the Bbmb space group of the orthorhombic cell Sugai and Sato (1989); Liu et al. (1992) already appeared in the literature. Limiting ourself to the study of the Raman-active phonons, each set of Cu, Sr, Bi, OSr and OBi atoms in the cell (with $`m`$ point group) contributes with 2 Ag \+ 1 B1g \+ 1 B2g \+ 2 B3g modes. The two inequivalent sets of OCu atoms in the CuO2 plane, having different point groups, i.e. $`2`$, contribute each with 1 Ag \+ 1 B1g \+ 2 B2g \+ 2 B3g modes. Focussing only on the vibrations which do not lower the symmetry of the crystal, i.e. Ag, we expect then to find 12 Ag modes, which in a first approximation separate into 7 vibrations along the c-axis and 5 along the a-axis. Among the c-axis vibrations, only one of them was not active in the tetragonal cell, and stems from the out-of-phase vibration of the two (now inequivalent) OCu atoms in the CuO2 plane. Note that the out-of-phase vibration of the OCu ions is much lower in frequency compared to its counterpart in YBCO. The reason for this should be ascribed to the fact that different displacement patterns are involved due to different point symmetries of the ions in the unit cells.

In Table 4 the frequencies of all the 12 Ag modes are listed together with the associated eigenvalues. The first thing we notice is that due to the orthorhombic distortion, the $`c`$-axis vibration of the OBi atom strongly couples with the $`a`$-axis vibration of the apical OSr atoms. As a net results the two frequencies appear at 289 and 192 cm-1. Both modes involve also the vibration of Sr along the $`a`$-axis. It might be described as a breathing mode in the SrO plane where an enhancement of the orthorhombic distortion arises whenever the OBi atom move towards the SrO plane. Only 5 pure in-phase $`c`$-axis vibration remains at 597, 367, 163, 104, 47; they all compare closely to the one obtained for the tetragonal cell (see Table 2). The two highest modes at 597 and 367 have increased in the range of 10-20 cm-1, while the Cu vibration decreases by the same amount. The vibrational frequencies associated to Bi and Sr are barely affected. The out-of-phase vibration of the oxygen atoms in the CuO2 plane has a frequency of 210 cm-1. The OBi $`c`$-axis vibrational frequency has moved from 233 cm-1 for the BCT cell to 289 cm-1 but remains quite far from its experimentally attributed value of 460 cm-1.

In addition to the modes with pure or mixed c-axis character discussed above there are 4 pure $`a`$-axis vibrations, as shown in Table 4. $`a`$-axis vibrations of the Bi and Sr atoms are found at 106 and 132 cm-1, respectively. Vibrations of the Cu atoms instead results to be much harder, at a frequency of 355 cm-1, three times larger than the corresponding vibration along the $`c`$-axis. This large value should not completely surprise considering that it stems from a vibration which compress and expand the Cu-Cu distance along the bond axis. The most interesting finding is the OBi $`a`$-axis mode, which attains a frequency of 424 cm-1, almost twice the value calculated for its $`c`$-axis vibration in the tetragonal cell. It is important to recall that all these modes have Ag symmetry and are thus expected to appear in Raman spectra taken under non-crossed polarization geometry such as (zz), (xx) or (yy). In light of these results, it is therefore very tempting to associate the experimental peak around 460 cm-1 to the $`a`$-axis rather than the $`c`$-axis vibration of the OBi atom. Calculations of Raman spectra under different scattering geometries might be able to address this important issue in the future and allow for a direct comparison with the experimental spectra.

## VI Conclusions

We have performed extensive first-principles calculations for the electronic structure of the two layer bismuth cuprate superconductor Bi-2212. By means of the APW+lo method we have optimized the crystal structure for both, a body centered tetragonal cell as well as by taking into account the average distortions in the BiO planes by an orthorhombic $`\sqrt{2}\times \sqrt{2}`$ cell. When the full optimization of the BCT cell is performed, the main two CuO barrels which characterize the Fermi surface attain a more rounded shape and compare better with what has been measured by ARPES experiments. Calculations show how both the BiO bands at the  symmetry point of the Brillouin zone cross the Fermi level for the optimized structure. The results obtained for a BiO terminated (001) surface exhibit some changes in the details of the Fermi surface, yet of small size due to the two-dimensional layered nature of the double perovskite structure. An analysis of the band structure along the $`\mathrm{\Gamma }M`$ symmetry line of the orthorhombic AD-ORTH cell, shows that the distortion, despite its large size, leaves the metallic character of the BiO plane unmodified and does not sensibly change the hybridization between the BiO and CuO planes. These findings differ from what has been observed by Singh et al.Singh and Pickett (1995) in the one-layer Bi-2201 compound. In agreement with that work, we predict the distorted structure to be more favorable than the tetragonal one by $`0.6`$ eV per formula unit.

We have then presented first-principles calculations of Raman active phonons within the frozen phonon approach for both, the tetragonal and orthorhombic distorted crystal cells. For the BCT cell, we find reasonable agreement with experiments only for the phonons stemming from vibrations of the Bi, OCu and OSr atoms, which are, however, still around 15% lower in frequency than their experimental counterparts. We predict the opposite attribution for the two phonons, which have been associated to vibrations of the Sr and Cu atoms, respectively by experiments on Y- or Pb-substituted samples. Even more severe is the disagreement of the OBi mode, where we predict a value that is only half of what is experimentally attributed. Due to the distortion along one of the BiO bond directions, giving rise to an orthorhombic cell, more vibrations become Raman-active with a total of 12 Ag modes. There are two main effects induced by this distortion. The first is a coupling of the $`c`$-axis vibration of OBi with the in-plane vibrations in the SrO plane. Secondly, several $`a`$-axis vibrations appear due to the symmetry lowering. Among them, the one associated to the OBi atoms exhibits a frequency of 424-1. It is very near to a peak observed in the measured Raman spectra which is generally assigned as the $`c`$-axis OBi vibration. Our results demonstrate clearly that the distortions have a huge effect, and should be taken into account when a study of lattice vibration of Bi2212 is attempted. In spite of this, the final assignment of the phonon frequencies is not yet fully solved, and calculations of Raman spectra under different scattering geometries might be of help in the future.

###### Acknowledgements.

We are grateful to E. Ya. Sherman for fruitful discussions on phonon frequencies. This work was partly funded by MIUR-‘Progetto Giovani Ricercatori’, and benefitted from support by the Austrian Science Fund (FWF, project P13430) and the EU RTN network EXCITING, contract HPRN-2002-00317. The computer facilities were granted by an INFM project “Iniziativa Trasversale Calcolo Parallelo” at the CINECA supercomputing center.


text:
# Running coupling effects for the singlet structure function 𝑔₁ at small 𝑥

## I Introduction

The flavour singlet structure function $`g_1`$ has been the object of intensive theoretical investigations. First $`g_1`$ was calculated in Refs. ar ,ap , where the LO DGLAP evolution equationsap ,dgl  were used. Since that, the DGLAP approach has become the standard instrument for the theoretical description of the singlet and non-singlet components of $`g_1`$ and provides good agreement between experimental and theoretical results (see e.g. Ref. a  and the recent review b ). On the other hand, despite this agreement, it is known that from a theoretical point of view the DGLAP equations are not supposed to work well at $`x1`$ because the expressions for the anomalous dimensions and the coefficient functions in these equations account only for a finite part of the NLO $`(1/\omega ^{n+1})`$, with $`n=1,2`$ (see grsv ). In particular, this means that all double-logarithmic (DL) contributions $`(\alpha _s\mathrm{ln}^2(1/x))^n,n>1`$ are neglected in the DGLAP expressions for $`g_1`$. As a matter of fact, these contributions become very important in the small $`x`$ region and should be accounted for to all orders in $`\alpha _s`$. Such total resummation was done in Refs. ber1  for the non-singlet component, $`g_1^{NS}`$, of $`g_1`$ and in Ref. ber  for the singlet one. These calculations were done in the double-logarithmic approximation (DLA) and it was shown that $`g_1`$ has the power-like (Regge) behaviour $`x^\mathrm{\Delta }`$ when $`x0`$. However, the QCD coupling in Refs. ber1 ; ber  is kept fixed, whereas, as well known, the running coupling effects are relevant. As the DL intercepts $`\mathrm{\Delta }`$ of $`g_1`$ obtained in ber1 ; ber  are proportional to $`\sqrt{\alpha _s}`$ fixed at an unknown scale, it makes the results of Refs. ber1 ; ber  unclear and not suitable for practical use. A parametrisation for fixed $`\alpha _s=\alpha _s(Q^2)`$ for both the singlet and non-singlet component was suggested in Refs kw \- z . In the DGLAP framework, in a general ladder rung $`\alpha _s`$ depends on the transverse momentum $`k_{}`$ of the ladder parton (a quark or a gluon), with $`\mu ^2<k_{}^2<Q^2`$, where $`\mu ^2`$ is the starting point of the $`Q^2`$ -evolution. The arguments in favour of such a dependence were given in Ref. abcmv . However, in Ref. egt1  it was shown that the arguments of Ref. abcmv  are valid only when $`x`$ is large ($`x1`$), while on the contrary in the small-$`x`$ region, in a general ladder rung $`i`$ $`\alpha _s`$ depends on the virtuality of the “horizontal” gluon, $`(k_ik_{i1})^2`$. This dependence was used in Refs. egt2  for studying $`g_1^{NS}`$ at small $`x`$, with running $`\alpha _s`$ accounted for. Our prediction for the non-singlet intercept was confirmed by phenomenological analyses of the experimental data in Refs. kat .

In the present paper we apply the same arguments of Ref. egt1  in order to account for the running $`\alpha _s`$ effects for the description of the small-$`x`$ behaviour of the flavour singlet component of $`g_1`$. The paper is organised as follows: In Sect. 2 we construct and solve the system of the infrared evolution eqs. for $`g_1`$. In Sect. 3 we obtain the explicit expressions for the anomalous dimensions of $`g_1`$. These expressions account for all DL contributions and also for running $`\alpha _s`$. The intercept of $`g_1`$ is calculated in Sect. 4. In Sect. 5, we specify the general solutions obtained in Sect. 2 through the phenomenological quark and gluon inputs and estimate the sign of $`g_1`$ at $`x1`$. Then we calculate the perturbative contributions to these inputs. Finally, Sect. 6 contains our concluding remarks.

## II IREE for the structure function $`g_1`$

In order to obtain $`g_1`$ with all DL contributions accounted for at small $`x`$, we cannot use the DGLAP equations. Instead of that, we construct for it a set of infrared evolution equations (IREE), i.e. equations for the evolution with respect to the infrared cut-off $`\mu `$ in the transverse momentum space. The cut-off $`\mu `$ is introduced as the starting point of the evolution with respect to both $`Q^2`$ and $`x`$. In contrast to the DGLAP equations where only $`Q^2`$ -evolution is studied, the IREE are two-dimensional. In order to derive these IREE, it is convenient to operate with the spin-dependent invariant amplitude $`M_q`$ which can be extracted from the forward Compton scattering amplitude $`M_{\mu \nu }`$ by using the projection operator $`ıϵ_{\mu \nu \lambda \rho }q_\lambda p_\rho /pq`$. Through this paper we use the standard notations, so that $`q_\lambda `$ is the momentum of the off-shell photon $`(q^2=Q^2\mu ^2)`$ and $`p_\mu `$ is the momentum of the (nearly) on-shell quark. When $`M_q(s,Q^2)`$ is obtained, the polarized quark contribution to $`g_1`$, $`g_q`$, can be easily found:

$$g_q(x,Q^2)=\frac{1}{\pi }\mathrm{}_sM_q(s,Q^2)$$
(1)
where $`s`$ is the standard Mandelstam variable, $`s2pq`$. The subscript $`q`$ in the rhs of Eq. (1) means that the off-shell photon is scattered by the quark. It turns out that the IREE for $`M_q(x,Q^2)`$ involve the spin-dependent invariant amplitude, $`M_g(s,Q^2)`$ of the forward Compton scattering where the off-shell photon is scattered by a nearly on-shell gluon with momentum $`p`$. Similarly to Eq. (1), the polarized gluon contribution, $`g_g`$ is related to $`M_g`$ as follows:

$$g_g(x,Q^2)=\frac{1}{\pi }\mathrm{}_sM_g(s,Q^2).$$
(2)
Therefore, in our notations

$$g_1(x,Q^2)=g_q(x,Q^2)+g_g(x,Q^2).$$
(3)
There is no difference between our approach and DGLAP in this respect. The main difference between the IREE and the DGLAP equations is that due to the $`k_{}`$-ordering which is the key point of DGLAP, the ladder partons with minimal transverse momenta should always be in the lowest rung. However, such an assumption is an approximation which is true only for large $`x`$. When $`x`$ is small, such partons can be in any rung in the ladder. More generally, each rung consists of two ladder partons which can be either quarks or gluons. Each of these two cases yields DL contributions and therefore have to be accounted for. It is convenient to write down the IREE in the $`\omega `$ -space related to the momentum space through the asymptotic form of the Sommerfeld-Watson (SW) transform for the scattering amplitudes. However, the SW transform is defined for the signature amplitudes $`M^{(\pm )}`$. In particular for the negative signature amplitudes it reads (we drop the superscript “(-)” as we do not discuss the positive signature amplitudes in the present paper):

$$M_r(s,Q^2)=_ı\mathrm{}^ı\mathrm{}\frac{d\omega }{2\pi ı}(s/\mu ^2)^\omega \xi (\omega )F_r(\omega ,Q^2)$$
(4)
where $`r=q,g`$ and $`\xi (\omega )`$ is the negative signature factor, $`\xi (\omega )=[1e^{ı\pi \omega }]/2ı\pi \omega /2`$. It is necessary to note that the transform inverse to Eq. (4) involves the imaginary parts of $`M_r`$:

$$F_r(\omega ,Q^2)=\frac{2}{\pi \omega }_0^{\mathrm{}}𝑑\rho e^{\rho \omega }\mathrm{}M_r(s,Q^2)$$
(5)
where we have used the logarithmic variable $`\rho =\mathrm{ln}(s/\mu ^2)`$. We will also use another logarithmic variable $`y=\mathrm{ln}(Q^2/\mu ^2)`$.

In these terms, the system of IREE for $`F_r(\omega ,Q^2)`$ can be written down as follows:

$`\left(\omega +{\displaystyle \frac{}{y}}\right)F_q(\omega ,y)={\displaystyle \frac{1}{8\pi ^2}}\left[F_{qq}(\omega )F_q(\omega ,y)+F_{qg}(\omega )F_g(\omega ,y)\right],`$
$`\left(\omega +{\displaystyle \frac{}{y}}\right)F_g(\omega ,y)={\displaystyle \frac{1}{8\pi ^2}}\left[F_{gq}(\omega )F_q(\omega ,y)+F_{gg}(\omega )F_g(\omega ,y)\right]`$ (6)
where the anomalous dimensions $`F_{ik}`$, with $`i,k=q,g`$, correspond to the forward amplitudes for quark and/or gluon scattering, having used the standard DGLAP notations for the subscripts. It is convenient to absorb factors $`1/8\pi ^2`$ in Eqs. (II) into the definition of new amplitudes $`H_{ik}`$ related to $`F_{ik}`$ by

$$H_{ik}(\omega )=(1/8\pi ^2)F_{ik}(\omega ).$$
(7)
The lhs of Eqs. (II) corresponds to apply the operator $`\mu ^2(/\mu ^2)`$ to $`M_k`$. The first (second) term in the rhs of each equation (II) corresponds to the case when the ladder rung with minimal transverse momentum is made of a quark (gluon) pair. The Born contribution does not appear in the rhs of Eqs. (II) because the Born amplitude $`M_g^{Born}=0`$ and $`M_q^{Born}=e_q^2s/(sQ^2+ıϵ)`$ and therefore it vanishes when differentiating with respect to $`\mu `$. The main difference between the system of the Altarelli-Parisi (AP) eqs. for the singlet $`g_1`$ and Eqs. (II) is that in the AP eqs. the amplitudes $`H_{ik}`$ contain NLO terms with two-loop accuracy, whereas $`H_{ik}`$ in Eqs. (II) account for all NLO terms in DLA. Then, these NLO terms cannot be included within the DGLAP approach whereas in our approach we take them into account in Sect. 3, using $`\mu ^2`$ -evolution. Solving Eqs. (II) and using Eqs. (1,2), we arrive at the following expressions for $`g_q`$ and $`g_g`$:

$$g_q(x,Q^2)=_ı\mathrm{}^ı\mathrm{}\frac{d\omega }{2\pi ı}(1/x)^\omega \left[C_+(\omega )e^{\mathrm{\Omega }_+y}+C_{}(\omega )e^{\mathrm{\Omega }_{}y}\right],$$
(8)
$$g_g(x,Q^2)=_ı\mathrm{}^ı\mathrm{}\frac{d\omega }{2\pi ı}(1/x)^\omega \left[C_+(\omega )\frac{X+\sqrt{R}}{2H_{qg}}e^{\mathrm{\Omega }_+y}+C_{}(\omega )\frac{X\sqrt{R}}{2H_{qg}}e^{\mathrm{\Omega }_{}y}\right]$$
(9)
Factors $`C_\pm (\omega )`$ will be specified in Sect. IV. We have denoted here

$$X=H_{gg}H_{qq},$$
(10)
$$R=(H_{gg}H_{qq})^2+4H_{qg}H_{gq}.$$
(11)
and

$$\mathrm{\Omega }_\pm =\frac{1}{2}\left[H_{qq}+H_{gg}\pm \sqrt{(H_{qq}H_{gg})^2+4H_{qg}H_{gq}}\right].$$
(12)
Obviously, $`\mathrm{\Omega }_+>\mathrm{\Omega }_{}`$. Eq. (8) includes the coefficient functions $`C_\pm (\omega )`$ that should be specified. This can be done by different ways. Below we obtain $`C_\pm `$ in terms of the phenomenological quark and gluon inputs and then calculate the perturbative contributions to these inputs. However before doing so, we first calculate the anomalous dimensions $`H_{ik}`$$`(i,k=q,g)`$.

## III Calculating $`H_{ik}`$

As explicitly shown in eq. (12), $`\mathrm{\Omega }_\pm `$ are expressed in terms of the amplitudes $`H_{ik}`$. As we are going to calculate $`\mathrm{\Omega }_\pm `$ to all orders, we consequently have to know $`H_{ik}`$ to all orders in $`\alpha _s`$. To this aim we write and solve some IREE for $`H_{ik}`$. The lhs of the new IREE again corresponds to differentiating the amplitudes with respect to $`\mu ^2(/\mu ^2)`$ (cf Eqs. II). The rhs include, besides the ladder contributions involving $`H_{ik}`$, their Born terms

$$H_{ik}^{Born}=a_{ik}/\omega ,$$
(13)
and non-ladder contributions $`V_{ik}`$, which we specify later. The system of eqs. reads

$`\omega H_{qq}`$ $`=`$ $`a_{qq}+V_{qq}+H_{qq}^2+H_{qg}H_{gq},`$
$`\omega H_{gg}`$ $`=`$ $`a_{gg}+V_{gg}+H_{gg}^2+H_{gq}H_{qg},`$
$`\omega H_{qg}`$ $`=`$ $`a_{qg}+V_{qg}+H_{qg}(H_{qq}+H_{gg}),`$
$`\omega H_{gq}`$ $`=`$ $`a_{gq}+V_{gq}+H_{gq}(H_{qq}+H_{gg}).`$ (14)
The non-ladder DL terms $`V_{ik}`$ appear in Eqs. (III) when the parton with minimal transverse momentum is a non-ladder gluon111We use the Feynman gauge through the paper.. Such a gluon can be factorized, i.e. its propagator is attached to external lines. As the factorized gluon bears a colour quantum number, the remaining DL contribution -defined $`H^c`$ for the sake of simplicity - gets also a coloured content. When the factorized gluon propagates in the $`t`$ -channel, $`H^c`$ belongs to the octet $`t`$-channel representation of $`SU(3)`$, whereas all $`H_{ik}`$ belong to the singlet representation. Therefore in order to solve Eqs. (III) one has to calculate the octet amplitudes first. Fortunately, they can be approximated quite well by their Born values as they fall with energy very rapidly. With this approximation one obtains

$$V_{ik}=\frac{m_{ik}}{\pi ^2}D(\omega ),$$
(15)
where

$$m_{qq}=\frac{C_F}{2N},m_{gg}=2N^2,m_{qg}=n_f\frac{N}{2},m_{gq}=NC_F.$$
(16)
where $`n_f`$ is the number of the flavours. We assume $`n_f=4`$. Furthermore $`D(\omega )`$ in Eq. (15) accounts for the running QCD effects for $`V_{ik}`$. According to Ref. egt1  it is given by

$$D(\omega )=\frac{1}{2b^2}_0^{\mathrm{}}𝑑\rho e^{\omega \rho }\mathrm{ln}\left((\rho +\eta )/\eta \right)\left[\frac{\rho +\eta }{(\rho +\eta )^2+\pi ^2}+\frac{1}{\rho +\eta }\right]$$
(17)
where $`\eta =\mathrm{ln}(\mu ^2/\mathrm{\Lambda }_{QCD}^2)`$ and $`b=(332n_f)/12\pi `$.

All $`a_{ik}`$ in Eqs. (III) are proportional to $`\alpha _s`$. However, in Ref. egt1  it is suggested that in contrast to the DGLAP prescription $`\alpha _s=\alpha _s(k_{}^2)`$ ($`k_{}`$ is the transverse momenta of the ladder partons), which holds universally in every rung of the ladder, the arguments of $`\alpha _s`$ are different for different kinds of the rungs. In particular, the expressions for the quark-quark and the gluon-gluon rungs include $`\alpha _s`$ depending on the time-like virtuality of the intermediate gluon, leading to the following expressions for $`a_{qq}`$ and $`a_{gg}`$:

$$a_{qq}=\frac{A(\omega )C_F}{2\pi },a_{gg}=\frac{2A(\omega )N}{\pi },$$
(18)
where

$$A(\omega )=\frac{1}{b}\left[\frac{\eta }{\eta ^2+\pi ^2}_0^{\mathrm{}}\frac{d\rho e^{\omega \rho }}{(\rho +\eta )^2+\pi ^2}\right].$$
(19)
The $`\pi ^2`$-terms appear in Eq. (19) because $`a_{qq}`$ and $`a_{gg}`$ involve $`\alpha _s`$ with the time-like argument. On the other hand, in the expressions for the rungs mixing quarks and gluons, $`\alpha _s`$ depends the space-like virtuality of the ladder gluons, which is approximated by an expression similar to (19) without the $`\pi ^2`$ -terms. So, we arrive at

$$a_{gq}=\frac{n_fA^{}(\omega )}{2\pi },a_{qg}=\frac{A^{}(\omega )C_F}{\pi },$$
(20)
with

$$A^{}(\omega )=\frac{1}{b}\left[\frac{1}{\eta }_0^{\mathrm{}}\frac{d\rho e^{\omega \rho }}{(\rho +\eta )^2}\right].$$
(21)
Once $`a_{ik}`$ and $`V_{ik}`$ are determined, it is easy to obtain explicit expressions for $`H_{ik}`$. Indeed, defining $`b_{ik}`$ as

$$b_{ik}=a_{ik}+V_{ik},$$
(22)
and

$$Y=\sqrt{\left(\omega ^22(b_{qq}+b_{gg})+\sqrt{\left[(\omega ^22(b_{qq}+b_{gg}))^24(b_{qq}b_{gg})^216b_{qg}b_{gq}\right]}\right)/2},$$
(23)
we obtain

$`H_{gg}`$ $`=`$ $`{\displaystyle \frac{1}{2}}\left(\omega +Y+{\displaystyle \frac{b_{qq}b_{gg}}{Y}}\right),H_{qq}={\displaystyle \frac{1}{2}}\left(\omega +Y{\displaystyle \frac{b_{qq}b_{gg}}{Y}}\right),`$ (24)
$`H_{gq}`$ $`=`$ $`{\displaystyle \frac{b_{gq}}{Y}},H_{qg}={\displaystyle \frac{b_{qg}}{Y}}.`$
As a matter of fact, the expression (23) for $`Y`$ appears in solving Eqs. (III) as one of the four solutions of a biquadratic algebraic equation. The signs before the roots in Eq. (23) are chosen so to get a matching between $`H_{ik}=a_{ik}/\omega +O(1/\omega ^2)`$ when $`\omega 1`$ and the Born contributions of Eqs. (20). Now all ingredients for $`\mathrm{\Omega }_\pm `$ are specified and $`\mathrm{\Omega }_\pm `$ can be obtained with numerical calculations.

## IV Intercept of $`g_1`$

Eqs. (8) and (9) give general expressions for $`g_1`$. These expressions account for both DL contributions and running $`\alpha _s`$ effects. The integrands in Eqs. (8,9) contain the coefficient functions and exponentials. In the present Sect. we consider the exponentials. We will study the coefficient functions in the next Sect. When the limit $`x0`$ is considered, one can neglect the exponents with $`\mathrm{\Omega }_{}`$ in these equations and simplify the expression for $`\mathrm{\Omega }_+`$. Indeed, the behaviour of $`g_1`$ in this limit is driven by the leading singularity in Eq. (12). The singularities of $`\mathrm{\Omega }_+`$ are related to the branching points of the square root. Using Eq. (23) one can see that the leading singularity of $`\mathrm{\Omega }_+(\omega )`$ is given by the rightmost root, $`\omega _0`$ of the equation below:

$$\omega ^44(b_{qq}+b_{gg})\omega ^2+16(b_{qq}b_{gg}b_{qg}b_{gq})=0.$$
(25)
Therefore, Eqs. (8,9)predict that

$$g_1C(\omega _0)(1/x)^{\omega _0}(Q^2/\mu ^2)^{\omega _0/2}$$
(26)
when $`x0`$, where $`\omega _0`$ is discussed below and the factor $`C(\omega _0)`$ in Sect. V. Eq. (25) can be solved numerically. In our approach, $`\omega _0`$ depends on $`\eta =\mathrm{ln}(\mu ^2/\mathrm{\Lambda }_{QCD}^2)`$. The result of the numerical calculation for $`\omega _0=\omega _0(\eta )`$ is represented by the curve 1 in Fig. 1. This curve first grows with $`\eta `$, achieves a maximum where approximately $`\omega _0=0.86`$ and smoothly decreases for large $`\eta `$. In other words we have obtained that the intercept depends strongly on the infrared cut-off $`\mu `$ for small values of $`\mu `$ and smoothly thereafter. Quite a similar situation was occurring in Refs. egt2  for the intercept of the non-singlet structure function $`g_1^{NS}`$. We suggest a possible explanation for this effect. The cut-off $`\mu `$ is defined as the starting point in the description of the perturbative evolution. Everything that affects the intercept at scales smaller than $`\mu `$ is attributed to non-leading effects and/or non-perturbative contributions. Had they been accounted for, the intercept would have been $`\mu `$-independent. Without those non-leading/non-perturbative effects taken into account, we then observe an important $`\mu `$-dependence, which becomes weaker for large $`\mu `$. The maximal perturbative contribution to the intercept $`\mathrm{\Delta }_S`$ of $`g_1`$ is obtained from the maximal value of $`\omega _0`$. Therefore we estimate the intercept as

$$\mathrm{\Delta }_S=max(\omega _0(\eta ))0.86.$$
(27)
Eq. (27) includes the contributions of both virtual quarks and gluons. These contributions have opposite signs and partly cancel each other. It is interesting to note that when only virtual gluon contributions are taken into account, this purely gluonic intercept, $`\mathrm{\Delta }_g`$ is given by the maximum of the curve 2 in Fig. 1, which is slightly greater than 1. This value obviously exceeds the unitarity limit, similarly to the intercept of the LO BFKLbfkl , though in a much softer way. Fortunately, by including also the contributions of the virtual quarks the intercept decreases down to $`\mathrm{\Delta }_S`$ of Eq. (27), without violating unitarity.

We would like also to add the following observation. The total resummation of the DL contributions to $`g_1`$ performed in Refs. ber ; ber1  was used in Refs. kw -z , where $`\alpha _s`$ was suggested to be fixed at the scale $`Q^2`$, as in the framework of DGLAP. In other words, the parametrization $`\alpha _s^{DL}=\alpha _s(Q^2)`$ was used in the DL expression for the intercept, $`\mathrm{\Delta }_S^{DL}=3.5\sqrt{3\alpha _s^{DL}/(2\pi )}`$ obtained in Ref. ber . Now, comparing this expression and Eq. (27), one easily concludes that the effective scale of $`\alpha _s^{DL}`$ has no relation with $`Q^2`$. This is in a complete accordance with the results of Refs. egt1 ,egt2 . Indeed, the parametrisation $`\alpha _s=\alpha _s(Q^2)`$ is valid only when the factorisation of the longitudinal and transverse momentum space is assumed. This approximation is correct for the kinematic Al region of large $`x`$ and does not hold for small $`x`$.

## V Coefficient functions $`C_\pm `$

In order to find $`g_q`$ and $`g_g`$ in Eqs. (8, 9), one has to finally specify the coefficient functions $`C_\pm `$. One way to do it is to impose the matching

$$g_q(x,Q^2)|_{Q^2=\mu ^2}=\stackrel{~}{\mathrm{\Delta }q}(x_0),g_g(x,Q^2)|_{Q^2=\mu ^2}=\stackrel{~}{\mathrm{\Delta }g}(x_0)$$
(28)
where $`x_0=\mu ^2/s`$; $`\stackrel{~}{\mathrm{\Delta }q}(x_0)`$ and $`\stackrel{~}{\mathrm{\Delta }g}(x_0)`$ are the initial densities of the polarized quarks and gluons respectively. Using the integral transform of Eqs. (8,9) at $`Q^2=\mu ^2`$ in the $`\omega `$-space the matching of Eq. (28) can be rewritten as

$$C_++C_{}=\mathrm{\Delta }q,C_+\frac{X+\sqrt{R}}{2H_{qg}}+C_{}\frac{X\sqrt{R}}{2H_{qg}}=\mathrm{\Delta }g,$$
(29)
with both $`\mathrm{\Delta }q`$ and $`\mathrm{\Delta }g`$ depending on $`\omega `$. Combining Eqs. (8, 9) and (29), we express $`C_\pm `$ through $`\mathrm{\Delta }q,\mathrm{\Delta }g`$ and arrive at

$$g_q(x,Q^2)=_ı\mathrm{}^ı\mathrm{}\frac{d\omega }{2\pi ı}(1/x)^\omega \left[\left(A^{()}\mathrm{\Delta }q+B\mathrm{\Delta }g\right)e^{\mathrm{\Omega }_+y}+\left(A^{(+)}\mathrm{\Delta }qB\mathrm{\Delta }g\right)e^{\mathrm{\Omega }_{}y}\right],$$
(30)
$$g_g(x,Q^2)=_ı\mathrm{}^ı\mathrm{}\frac{d\omega }{2\pi ı}(1/x)^\omega \left[\left(E\mathrm{\Delta }q+A^{(+)}\mathrm{\Delta }g\right)e^{\mathrm{\Omega }_+y}+\left(E\mathrm{\Delta }q+A^{()}\mathrm{\Delta }g\right)e^{\mathrm{\Omega }_{}y}\right]$$
(31)
with

$$A^{(\pm )}=\left(\frac{1}{2}\pm \frac{X}{2\sqrt{R}}\right),B=\frac{H_{qg}}{\sqrt{R}},E=\frac{H_{gq}}{\sqrt{R}}.$$
(32)
Eqs. (30) and (31) describe the $`Q^2`$ evolution of the polarized quark and gluon densities $`g_q`$ and $`g_g`$ from $`Q^2=\mu ^2`$, where they are $`\stackrel{~}{\mathrm{\Delta }}q(\mu ^2/s)`$ and $`\stackrel{~}{\mathrm{\Delta }}g(\mu ^2/s)`$ respectively, to the region $`Q^2\mu ^2`$. In the framework of our approach, $`\mu ^2`$ is the starting point for the $`Q^2`$ -evolution. Then one option would be to fix the initial parton densities $`\stackrel{~}{\mathrm{\Delta }}q`$ and $`\stackrel{~}{\mathrm{\Delta }}g`$ from phenomenological considerations.

In this case, one can use Eqs. (30,31,32) in order to fix the sign of $`g_1`$ in the small-$`x`$ region. The problem of the sign involves an interplay of the gluon and quark contributions to $`g_1`$ (see e.g. Refs. ber ,r ). Let us estimate the sign of $`g_1`$ in the small-$`x`$ region, calculating the asymptotics of $`A^{(\pm )},B,E`$. When $`x0`$, the main contributions in Eqs. (30,31) come from the terms proportional to $`\mathrm{exp}[\mathrm{\Omega }_+y]`$. According to the results of Sect. 4, the small-$`x`$ asymptotics of $`g_1`$ is

$$g_1[(A_S^{()}+E_S)\mathrm{\Delta }q+(A_S^{(+)}+B_S)\mathrm{\Delta }g](1/x)^{\mathrm{\Delta }_S}(Q^2/\mu ^2)^{\mathrm{\Delta }_S/2}$$
(33)
where we have provided the factors $`A^{(\pm )},B,E`$ with the subscript $`\mathrm{`}\mathrm{`}S^{\prime \prime }`$ in order to show their explicit dependence on $`\omega =\mathrm{\Delta }_S`$. Substituting the numerical values $`A_S^{()}=0.31,A_S^{(+)}=1.31,B_S=0.52,E_S=0.79`$ into Eq. (33), we arrive at

$$g_1[1.1\mathrm{\Delta }q+1.8\mathrm{\Delta }g](1/x)^{\mathrm{\Delta }_S}(Q^2/\mu ^2)^{\mathrm{\Delta }_S/2}.$$
(34)
As $`\mathrm{\Delta }q`$ is positive, $`g_1`$ is negative when

$$\mathrm{\Delta }q>1.7\mathrm{\Delta }g.$$
(35)
Eqs. (34,35) are expressed in terms of the quark and gluon initial densities $`\stackrel{~}{\mathrm{\Delta }q},\stackrel{~}{\mathrm{\Delta }g}`$ defined (see Eq. (28)) at the scale $`x\mu ^2/s`$. On the contrary, the standard DGLAP expressions for $`g_1`$ involve the initial densities $`\stackrel{~}{\delta }q`$ and $`\stackrel{~}{\delta }g`$ defined at the scale $`x1`$. In order to compare our results to DGLAP, we should express $`\stackrel{~}{\mathrm{\Delta }}q`$ and $`\stackrel{~}{\mathrm{\Delta }}g`$ in terms of $`\stackrel{~}{\delta }q`$ and $`\stackrel{~}{\delta }g`$. In the $`\omega `$-space, it means expressing $`\mathrm{\Delta }q(\omega )`$ and $`\mathrm{\Delta }g(\omega )`$ through $`\delta q(\omega )`$ and $`\delta g(\omega )`$. We can do it within our framework by using the evolution of $`\stackrel{~}{\mathrm{\Delta }}q`$ and $`\stackrel{~}{\mathrm{\Delta }}g`$ with respect to $`s`$ at fixed $`Q^2\mu ^2`$ from the starting point $`s\mu ^2`$ to the region $`s\mu ^2`$. The system of the IREE for $`\mathrm{\Delta }q`$ and $`\mathrm{\Delta }g`$ is similar to Eq. (II) with the exeption of the fact that $`\stackrel{~}{\mathrm{\Delta }}q`$ and $`\stackrel{~}{\mathrm{\Delta }}g`$ do not depend on $`Q^2`$ and therefore the IREE for them do not include the derivatives $`/y`$. Therefore, we arrive at the following algebraic IREE:

$`\mathrm{\Delta }q(\omega )`$ $`=`$ $`(e_q^2/2)\delta q(\omega )+(1/\omega )\left[H_{qq}(\omega )\mathrm{\Delta }q(\omega )+H_{qg}(\omega )\mathrm{\Delta }g(\omega )\right],`$
$`\mathrm{\Delta }g(\omega )`$ $`=`$ $`(e_q^2/2)\widehat{\delta g}(\omega )+(1/\omega )\left[H_{gq}(\omega )\mathrm{\Delta }q(\omega )+H_{gg}(\omega )\mathrm{\Delta }g(\omega )\right].`$ (36)
where $`e_q^2`$ is the sum of the quark electric charges ($`e_q^2=10/9`$ for $`n_f=4`$), $`\delta q`$ is the sum of the initial quark and antiquark densities and $`\widehat{\delta g}(A^{}(\omega )/2\pi \omega ^2)\delta g`$ ($`A^{}(\omega )`$ is defined in Eq. (21)) is the starting point of the evolution of the gluon density $`\delta g`$. Eqs. (V) describe the $`s`$-evolution of the quark and gluon inputs from $`s\mu ^2`$ to $`s\mu ^2`$. Solving Eqs. (V), we obtain:

$$\mathrm{\Delta }q=(e_q^2/2)\frac{\left[\omega (\omega H_{gg})\delta q+\omega H_{qg}\widehat{\delta g}\right]}{\left[\omega ^2\omega (H_{qq}+H_{gg})+(H_{qq}H_{gg}H_{qg}H_{gq})\right]},$$
(37)
$$\mathrm{\Delta }g=(e_q^2/2)\frac{\left[\omega H_{gq}\delta q+\omega (\omega H_{qq})\widehat{\delta }g\right]}{\left[\omega ^2\omega (H_{qq}+H_{gg})+(H_{qq}H_{gg}H_{qg}H_{gq})\right]}.$$
(38)
Substituting Eqs. (37,38) into Eq. (34) allows to express asymptotics of $`g_1`$ in terms of $`\delta q,\delta g`$:

$$g_1(1/2)[1.2\delta q0.08\delta g](1/x)^{\mathrm{\Delta }_S}(Q^2/\mu ^2)^{\mathrm{\Delta }_S/2}.$$
(39)
In contrast to Eq. (34) which involves the parton distributions $`\stackrel{~}{\mathrm{\Delta }}q`$ and $`\stackrel{~}{\mathrm{\Delta }}g`$ defined at the low-$`x`$ scale, at $`x\mu ^2/s`$, Eq. (39) is expressed in terms of the densities $`\stackrel{~}{\delta }q`$ and $`\stackrel{~}{\delta }g`$ at $`x1`$. These densities can be fixed from phenomenological considerations. Eq. (39) states that $`g_1`$ can be positive at $`x1`$ only when $`\delta g`$ is negative and large:

$$15\delta q+\delta g<0.$$
(40)
## VI Summary and outlook

By constructing and solving the system (II) of infrared evolution equations, we have obtained the explicit expressions (30,31) for the polarized quark and gluon distributions $`g_q(x,Q^2)`$ and $`g_g(x,Q^2)`$. These expressions account for DL contributions to all orders and, at the same time, for the running $`\alpha _s`$ effects. Both $`g_q(x,Q^2)`$ and $`g_g(x,Q^2)`$ depend on the low-$`x`$ quark and gluon distributions, $`\mathrm{\Delta }q`$ and $`\mathrm{\Delta }g`$. Eq. (34) shows that $`g_1`$ has the negative sign in the small-$`x`$ region if $`\mathrm{\Delta }q>1.7\mathrm{\Delta }g`$. By the same method, and using the $`s`$-evolution at $`Q^2\mu ^2`$, the distributions $`\mathrm{\Delta }q`$ and $`\mathrm{\Delta }g`$ are expressed in Eq. (37,38) in terms of the initial densities $`\delta q`$ and $`\delta g`$ which are supposed to be fixed from phenomenological considerations at $`x1`$. Eq. (39) shows that $`g_1`$ is positive when the initial gluon density is negative and large: $`\delta g<15\delta g`$, otherwise $`g_1`$ is negative.

We obtain that the expressions (30,31) lead to the Regge behaviour (34,39) of $`g_1`$ when $`x0`$. The value of the intercept $`\mathrm{\Delta }_S`$ depends on the infrared cut-off $`\mu `$, but this dependence is quite weak for $`\mu `$ much larger than $`\mathrm{\Lambda }_{QCD}`$. The estimated value of the intercept is given by Eq. (27), and is a factor of $`2.2`$ larger than the non-singlet intercept. The value of $`\mathrm{\Delta }_S=0.86`$ is in a good agreement with the estimate $`\mathrm{\Delta }_S=0.88`$ obtained in Ref. koch  from analysis of the HERMES data. Our results also show that accounting for the gluon contributions only one would obtain a value of the intercept exceeding unity and therefore violating unitarity \- similarly to the LO BFKL intercept - whereas the inclusion of the quark contributions stabilises the result. We prove that it is unrealistic to combine the resummation of the DL contributions to $`g_1`$ with the DGLAP-like parametrisation for $`\alpha _s`$ in the expressions for the intercepts.

Finally, we note that it would be very interesting to implement our results by non-perturbative (lattice) calculations in order to check explicitly the independence of the total intercept on $`\mu `$.

## VII Acknowledgement

We are grateful to S.I. Krivonos and S.M. Oliveira for useful discussions concerning the numerical calculations. The work is supported by grants POCTI/FNU/49523/2002 and RSGSS-1124.2003.2 .

## VIII Figure captions

Fig. 1: Dependence on $`\eta `$ of the rightmost root of Eq. (25), $`\omega _0`$. Curve 2 corresponds to the case when gluon contributions only are taken into account; curve 1 is the result of accounting for both gluon and quark contributions.


text:
# 1 Penrose diagram of a cosmology with inflation based on quasi-de Sitter space and Friedmann-Robertson-Walker space.

## Acknowledgment

This work was supported in part by KOSEF, Project Number: R02-2002-000-00028-0.


text:
# On a question of Brendle and Farb

## 1. Introduction

In a recent paper , Tara E. Brendle and Benson Farb showed that the mapping class group of a closed orientable surface of genus $`g3`$ is generated by three torsion elements, and also by seven involutions. They asked whether there is a number $`C=C(g)`$ such that every element in the mapping class group can be written as a product of at most $`C`$ torsion elements. The purpose of this note is to give a negative answer to this question. We deduce our result from the classification of torsion elements in the mapping class group and the fact that the mapping class group is not uniformly perfect, although it is perfect.

## 2. Preliminaries

Let $`S`$ be a closed orientable surface of genus $`g`$ and let $`\mathrm{Mod}_g`$ denote the mapping class group of $`S`$, the group of the isotopy classes of orientation-preserving diffeomorphisms $`SS`$.

The following theorem is due to Kazuo Yokoyama . In fact, Yokoyama gives the number of conjugacy classes explicitly.

###### Theorem 1.

The number of conjugacy classes of torsion elements in the mapping class group $`\mathrm{Mod}_g`$ is finite.

###### Corollary 2.

Suppose that $`g3`$. There is a constant $`T(g)`$ such that every torsion element in the mapping class group $`\mathrm{Mod}_g`$ can be written as a product of at most $`T(g)`$ commutators.

###### Proof.

Choose a representative from each conjugacy classes and write them as a product of commutators. Let $`T(g)`$ be the maximum number of such commutators. Since the conjugation of a commutator is again a commutator, the corollary follows from Theorem 1.

In the above corollary and its proof, we may replace “commutator(s)” by “Dehn twist(s)”.

It is well known that the mapping class group $`\mathrm{Mod}_g`$ is perfect for $`g3`$, but it is not uniformly perfect.

###### Theorem 3.

$`(`$,$`)`$ Suppose that $`g3`$. There is no constant $`C(g)`$ such that every element in the mapping class group $`\mathrm{Mod}_g`$ can be written as a product of at most $`C(g)`$ commutators.

## 3. The results

###### Theorem 4.

Suppose that $`g3`$. There is no constant $`C(g)`$ such that every element in the mapping class group $`\mathrm{Mod}_g`$ of a closed orientable surface of genus $`g`$ can be written as a product of at most $`C(g)`$ torsion elements.

###### Proof.

Suppose that there is such a constant $`C(g)`$. We then conclude from Corollary 2 that every element in $`\mathrm{Mod}_g`$ is a product of at most $`C(g)T(g)`$ commutators, which contradicts to Theorem 3.

Corresponding question can also be asked for Dehn twists; is there a constant $`C(g)`$ such that every element in $`\mathrm{Mod}_g`$ is a product of at most $`C(g)`$ Dehn twists? This question, which was asked to the author by András Stipsicz, was the motivation for the paper . Since every Dehn twist can be written as a product of two commutators , the following theorem, which is implicit in  and , follows easily from Theorem 3. We note that it also holds for the mapping class group $`\mathrm{Mod}_2`$.

###### Theorem 5.

Suppose that $`g3`$. There is no constant $`C(g)`$ such that every element in the mapping class group of a closed orientable surface can be written as a product of at most $`C(g)`$ Dehn twists.

## 4. Final comments

Any element $`f\mathrm{Mod}_g`$ can be written as a product of torsion elements . Let us define $`\tau _g(f)`$ to be the minimum number of such torsion elements and call it the torsion length of $`f`$. Clearly, the sequence $`\tau _g(f^n)`$ is subadditive, that is, $`\tau _g(f^{n+m})\tau _g(f^n)+\tau _g(f^m)`$ for all positive integers $`n,m`$. Therefore, the limit

$$\underset{n\mathrm{}}{lim}\frac{\tau _g(f^n)}{n}$$

exists. Let us denote this limit by $`f_{\tau _g}`$ and call it the stable torsion length of $`f`$.

If $`t_a`$ denotes the Dehn twist about some nonseparating simple closed curve $`a`$, then $`t_a`$ is a product of two torsion elements (see , Lemma $`3`$). Hence, $`\tau _g(t_a)=2`$. What is $`\tau _g(t_a)`$ if $`a`$ is separating? In general, what is $`\tau _g(t_a^n)`$? The fact $`\tau _g(t_a)=2`$ gives the upper bound $`t_a_{\tau _g}2`$.

On the other hand, for any nontrivial simple closed curve $`a`$ the growth rate of $`t_a`$ is linear  and its stable commutator length is positive  (see the references for definitions). Inspired by these facts, the following conjecture seems reasonable.

###### Conjecture 1.

The stable torsion length $`t_a_{\tau _g}`$ is positive.

Clearly, if $`f`$ is a torsion element, then the torsion length of any power of $`f`$ is either one or zero. Therefore, its stable torsion length $`f_{\tau _g}`$ is zero. We end by stating a stronger version of Conjecture $`1`$.

###### Conjecture 2.

If $`f_{\tau _g}=0`$, then $`f`$ is torsion.