text:
# Rigidity of Riemannian foliations with complex leaves on Kähler manifolds 11footnote 1MSC 2000 : 53C12, 53C24, 53C28, 53C29 Keywords : Kähler manifold, Riemannian foliation

## 1 Introduction

Riemannian foliations with totally geodesic leaves and in particular Riemannian submersions with totally geodesic fibers are now quite well understood. Many general structure results in the theorey of Riemannian submersions are known (see , chapter 9). For particular spaces - as spheres or complex and quaternionic projective spaces - classification results are available  under some geometric hypothesis on the fibers. In the less explored case of pseudo-Riemannian submersions similar results are known to hold under some additional conditions . In the case of Riemannian foliations transversal geometric assumptions were used in order to obtain classification theorems .

In a complex setting, a notion of almost Hermitian submersions was proposed in  but it turns out that for many classes the horizontal distribution has to be integrable . A less rigid situation, even in the case of a submersion, should arise from the study of Riemannian submersions from an almost-Hermitian manifold. The geometric condition we need here is that the fibers (or the leaves) to be almost complex. This is of interest when searching geometric structures admitting a (Riemannian) twistor construction as explained in .

In this paper we study Riemannian foliations with complex leaves on Kähler manifolds. The totally geodesic case was completely described in , where it is shown that under the simple connectivity and completeness assumptions such an object is a Riemannian product of twistor spaces over positive quaternionic Kähler manifolds, Kähler manifolds and homogeneous spaces belonging to three main classes (see  for basic quaternionic-Kähler geometry). Note that for the case of the complex projective space this was already known in .

It is then natural to investigate the non-totally geodesic case. It turns out the ambient Kähler geometry is sufficiently strong to force, at least in the compact case, the foliation to be of very special type. More precisely, our main result is the following rigidity theorem.

###### Theorem 1.1

Let $`(M,g,J)`$ be a compact Kähler manifold. If $`M`$ carries a Riemannian foliation $``$ with complex leaves then $`M`$ is locally isometric and biholomorphic with a Riemannian product $`M_1\times M_2`$ of Kähler manifolds where $`M_1`$ carries a totally geodesic, Riemannian foliation with complex leaves and $`M_2`$ carries a Riemannian foliation with complex leaves which is transversally integrable. Moreover, the foliation $``$ is the Riemannian product of the latter.

As it is well known, the decomposition theorem of deRham ensures that at least locally one can restrict attention to holonomy irreducible Riemannian manifolds. For the case of the latter, theorem 1.1 gives :

###### Corollary 1.1

On a compact, simply connected, irreducible Kähler manifold any Riemannian foliation with complex leaves is either totally geodesic, or transversally integrable.

Note that for these rigidity results no assumption on the curvature of the metric $`g`$ is necesssary. In a standard fashion, conditions ensuring total geodesicity of a given foliation are based on bounds on, say, Ricci curvature (see  for examples of results of this type). Note also that when studying holomorphic distributions on Kähler manifolds conditions on the metric are necessary even in the case of (real) codimension $`2`$ .

The paper is organized as follows. In section 2 we collect some classical facts about Riemannian foliations and then specialize to the case of Kähler manifolds. We are basically starting from O’Neill’s equations for the curvature tensor and use the Kähler structure to derive differential relations between the basic tensors $`A`$ and $`T`$. In section 3 we interpret the tensor $`T`$, the obstruction to the foliation to be totally geodesic as a holomorphic section of a certain vector bundle and use the compacity assumption in order to obtain the splitting in theorem 1.1.

## 2 Preliminaries

We start by collecting a number of basic facts about Riemannian foliations and next we will specialize to the Kähler case. Let $`(M,g)`$ be a Riemannian manifold and let $``$ be a foliation on $`M`$. We denote by $`𝒱`$ the integrable distribution induced by $``$. Let $`H`$ be the orthogonal complement of $`𝒱`$. We assume the foliation $``$ to be Riemannian, that is

$$_Vg(X,Y)=0$$

whenever $`X,Y`$ are in $`H`$ and $`V`$ belongs to $`𝒱`$. Let $``$ be the Levi-Civita connection of the metric $`g`$. Throughout this paper we will denote by $`V,W`$ vector fields in $`𝒱`$ and by $`X,Y,Z`$ etc. vector fields in $`H`$. It is easy to verify that the formula

$$\overline{}_EF=\left(_EF_𝒱\right)_𝒱+\left(_EF_H\right)_H$$

defines a metric connection with torsion on $`M`$ (here the subscript denotes orthogonal projection on the subspace). The main property of this connection is that it preserves the distributions $`𝒱`$ and $`H`$. If $`T`$ and $`A`$ are the O’Neill’s tensors of the foliation then the following relations between $``$ and $`\overline{}`$ are known to hold

$$\begin{array}{cc}_XY=\overline{}_XY+A_XY,_XV=\overline{}_XV+A_XV\hfill & \\ _VX=\overline{}_VX+T_VX,_VW=\overline{}_VW+T_VW.\hfill & \end{array}$$

For the algebraic properties of $`T`$and $`A`$ see . We only recall here that $`A`$ is skew-symmetric on $`H`$ while $`T`$ is symmetric on $`𝒱`$.

In the rest of this paper we will asssume that $`(M,g)`$ is a Kähler manifold of dimension $`2m`$, with complex structure $`J`$. Moreover, we suppose that the foliation $``$ has complex leaves, that is $`J𝒱=𝒱`$ (then of course, $`JH=H`$). As $`J=0`$, it follows that $`\overline{}J=0`$, hence we obtain information about the complex type of the tensors $`A`$ and $`T`$ as follows

###### 2.1

$`\begin{array}{cc}A_X\left(JY\right)=J\left(A_XY\right),& A_{JX}V=J\left(A_XV\right)=A_X\left(JV\right)\\ T_{JV}W=J\left(T_VW\right),& T_{JV}X=J\left(T_VX\right)=T_V\left(JX\right).\end{array}`$

We also have $`A_{JX}JY=A_XY`$ and $`T_{JV}JW=T_VW`$. A consequence of the last identity is that the foliation $``$ is harmonic, that is the mean curvature vector field vanishes.

We will use now the Kähler structure on $`M`$, together with suitable curvature identities to get some geometric information about the tensors $`A`$ and $`T`$.

###### Lemma 2.1

Let $`X,Y,Z`$ be in $`H`$ and $`V,W`$ in $`𝒱`$. Then we have :
(i) $`(\overline{}_XA)(Y,Z)=0`$
(ii) $`<A_XY,T_VZ>=0`$
(iii) $`<(\overline{}_VA)(X,Y),W>=<(\overline{}_WA)(X,Y),V>`$.
(iv) $`(\overline{}_{JX}T)(V,W)=J(\overline{}_XT)(V,W)`$

Proof :
We will prove (i) and (ii) simultaneously. Let us denote by $`R`$ the curvature tensor of the Levi-Civita connection of the metric $`g`$. We first recall the O’Neill formula (see )

###### 2.2

$`\begin{array}{cc}R(X,Y,Z,V)=<\left(\overline{}_ZA\right)(X,Y),V>+<A_XY,T_VZ>\hfill & \\ <A_YZ,T_VX><A_ZX,T_VY>.\hfill & \end{array}`$

Since $`(M,g)`$ is Kähler one has $`R(JX,JY,Z,V)=R(X,Y,Z,V)`$. Hence by (2.1) we easily arrive at $`<\left(\overline{}_XA\right)(Y,Z),V>+<A_XY,T_VZ>=0`$. But we know that (see , page 52)

$$\sigma _{X,Y,Z}<\left(\overline{}_XA\right)(Y,Z),V>=\sigma _{X,Y,Z}<A_XY,T_VZ>$$

(here $`\sigma `$ denotes the cyclic sum) thus $`\sigma _{X,Y,Z}<A_XY,T_VZ>=0`$ and further

$$R(X,Y,Z,V)=<A_XY,T_VZ>.$$

Using again the $`J`$-linearity of $`R`$ we get imediately (ii), hence (i) follows.

To prove (iii) we use another O’Neill’s formula stating that

###### 2.3

$`\begin{array}{cc}R(V,W,X,Y)=<\left(\overline{}_VA\right)(X,Y),W><\left(\overline{}_WA\right)(X,Y),V>+\hfill & \\ <A_XV,A_YW><A_XW,A_YV>\hfill & \\ <T_VX,T_WY>+<T_VX,T_WY>.\hfill & \end{array}`$

The result follows now by (2.1) and the fact that $`R(V,W,JX,JY)=R(V,W,X,Y)`$. The identity in (iv) can be proven in the same way, using this time the identity

$$\begin{array}{cc}R(X,V,Y,W)=<\left(\overline{}_XT\right)(V,W),Y>+<\left(\overline{}_VA\right)(X,Y),W>+\hfill & \\ <A_XV,A_YW><T_VX,T_WY>\hfill & \end{array}$$

the fact that $`R(JX,JV,Y,V)=R(X,V,Y,W)`$ and (iii) $`\mathrm{}`$

###### Remark 2.1

(i) By the the first two assertions of lemma 2.1 we obtain that
$`R(X,Y,Z,V)=0`$, a condition frequentely imposed when studying Riemannian foliations (see chapter 5 of  and references therein).
(ii) By (i) and (ii) of the previous lemma it is easy to see that $`H`$ satisfies the Yang-Mills condition.
(iii) Using (iii) of Proposition 2.1 and , page 52, we get the following relation between the covariant derivatives of $`A`$ and $`T`$

###### 2.4

$`2<\left(\overline{}_VA\right)(X,Y),W>=<(\overline{}_YT(V,W),X><(\overline{}_XT(V,W),Y>.`$

We will make use of this equation in the next section.

Let us denote by $`\overline{R}`$ the curvature tensor of the connection $`\overline{}`$. Another result that will be needed in the next section is the following :

###### Lemma 2.2

We have :

$$\overline{R}(X,Y)V=2[A_X,A_Y]V+Q(X,Y)V$$

for all $`X,Y`$ in $`H`$ and $`V`$ in $`𝒱`$ where we defined $`Q(X,Y)V=T_{T_VY}XT_{T_VX}Y`$.

The proof follows from the general formulas in , page 100, and lemma 2.1, (iii).

## 3 The harmonicity of the tensor $`T`$

In this section we begin the study of the tensor $`T`$. Our main idea is to consider $`T`$ as a $`S^2\left(𝒱\right)`$-valued $`1`$-form on $`M`$ and then use lemma 2.1, (iv) to study differential equations involving $`T`$. The analogy we have constanly in mind is the well known fact that on a compact Kähler manifold any holomorphic $`1`$-form is closed. We first develop some preliminary material. We refer the reader to the discussion in section 4 of . Although our geometric context is different, the guideliness principle concerning the Kähler identities and relations between various natural differential operators is the same.

For each $`p0`$ we define $`S^2\left(𝒱\right)\mathrm{\Omega }^p\left(H\right)`$ to be the space of symmetric endomorphims $`\alpha :𝒱\times 𝒱\mathrm{\Omega }^p\left(H\right)`$. We also define $`S_A^2\left(𝒱\right)`$ as the subspace of $`S^2\left(𝒱\right)`$ consisting of tensors which vanish on $`A_XY,X,Y`$ in $`H`$.

The ordinary exterior derivative $`d`$ does not preserve $`\mathrm{\Lambda }^{}\left(M\right)`$ but $`d_H`$, the horizontal component of its restriction to $`\mathrm{\Lambda }^{}\left(H\right)`$ does. The latter can be extended to $`S^2\left(𝒱\right)\mathrm{\Lambda }^{}\left(H\right)`$ by setting

$$\left(d_H\alpha \right)(V,W)(X_0,\mathrm{},X_p)=\underset{i=0}{\overset{p}{}}\left(1\right)^i\left(\overline{}_{X_i}\alpha \right)(V,W)(X_0,\mathrm{}\widehat{X_i},\mathrm{}X_p)$$

for every $`\alpha `$ in $`S^2\left(𝒱\right)\mathrm{\Lambda }^p\left(H\right)`$. Using lemma 2.1, (ii) it is easy to see that $`d_H`$ preserves $`S_A^2\left(𝒱\right)\mathrm{\Lambda }^p\left(H\right)`$. The fact that the almost complex structure $`J`$ is integrable induces a splitting

$$d_H=_H+\overline{}_H$$

on $`S^2\left(𝒱\right)\mathrm{\Lambda }^{}\left(H\right)`$ where $`_H:S^2\left(𝒱\right)\mathrm{\Lambda }^{p,q}\left(H\right)S^2\left(𝒱\right)\mathrm{\Lambda }^{p,q+1}\left(H\right)`$ and $`\overline{}_H:S^2\left(𝒱\right)\mathrm{\Lambda }^{p,q}\left(H\right)S^2\left(𝒱\right)\mathrm{\Lambda }^{p+1,q}\left(H\right)`$.

We need now a formula relating to the anticommutator of the operators $`_H`$ and $`\overline{}_H`$. Let $`Q`$ be the tensor defined at the end of section 1. If $`s`$ belongs to $`S_A^2\left(𝒱\right)`$ we define the action of $`Q`$ on $`s`$ to be $`Q.s`$, an element of $`S_A^2\left(𝒱\right)\times \mathrm{\Lambda }^2\left(H\right)`$ defined by $`(Q.s)(V,W)(X,Y)=s(Q(X,Y)V,W)+s(V,Q(X,Y)W)`$. Obviously, this can be extended to give a linear application

$$𝒫:S_A^2\left(𝒱\right)\mathrm{\Lambda }^p\left(H\right)S_A^2\left(𝒱\right)\mathrm{\Lambda }^{p+2}\left(H\right),𝒫\alpha =Q.\alpha $$

having the property that $`𝒫\left(s\alpha \right)=Q.s\alpha `$ whenever $`s`$ is in $`S_A^2\left(𝒱\right)`$ and $`\alpha `$ belongs to $`\mathrm{\Lambda }^p\left(H\right)`$.

###### Lemma 3.1

The following holds on $`S_A^2(𝒱)\mathrm{\Lambda }^{p,q}(H)`$ :

$$_H\overline{}_H+\overline{}_H_H=𝒫$$

Proof :
Let us first compute $`d_H^2q`$ where $`q`$ belongs to $`S_A^2\left(𝒱\right)`$. An easy manipulation yields

$$\left(d_H^2q\right)(V,W)(X,Y)=\left(\overline{}_{X,Y}^2q\right)(V,W)\left(\overline{}_{Y,X}^2q\right)(V,W).$$

Using the Ricci identity for the connection with torsion $`\overline{}`$ (see , page 26) we get

$$\left(\overline{}_{X,Y}^2q\right)(V,W)\left(\overline{}_{Y,X}^2q\right)(V,W)=q(\overline{R}(X,Y)V,W)+q(V,\overline{R}(X,Y)W)+2\left(\overline{}_{A_XY}q\right)(V,W).$$

Using now lemma 2.2 and the fact that $`q`$ vanishes on vectors of the form $`A_XY`$ with $`X,Y`$ in $`H`$ we obtain that

###### 3.1

$`\left(d_H^2q\right)(V,W)(X,Y)=2\left(\overline{}_{A_XY}q\right)(V,W)+q(Q(X,Y)V,W)+q(V,Q(X,Y)W).`$

We consider now $`\alpha `$ in $`S_A^2\left(𝒱\right)\mathrm{\Lambda }^{p,q}\left(H\right)`$ and let $`\left\{e^I\right\}`$ a local basis of basic $`(p,q)`$-forms in $`\mathrm{\Lambda }^{p,q}\left(H\right)`$. We write $`\alpha =\underset{I}{}q_Ie^I`$ with $`q_I`$ in $`S_A^2\left(𝒱\right)`$. Since $`d_H^2`$ vanishes on basic forms (see ) we get using the multiplicative properties of $`d_H`$ that $`d_H^2\alpha =\underset{I}{}d_H^2q_Ie^I`$. But $`_H\overline{}_H\alpha +\overline{}_H_H\alpha =\left(d_H^2\alpha \right)^{p+1,q+1}=\underset{I}{}\left(d_H^2q_I\right)^{1,1}e^I`$. But $`A_{JX}JY=A_XY`$ and $`Q(JX,JY)=Q(X,Y)`$ hence $`\left(d_H^2q_I\right)^{1,1}=𝒫q_I`$ and the proof is finished $`\mathrm{}`$

At this stage let us recall another particular feature of Kähler geometry, namely the Kähler identities. We state them on $`\mathrm{\Lambda }^p\left(H\right)`$ as follows :

$$\begin{array}{cc}[_H,L^{}]=i\overline{}_H^{},& [\overline{}_H,L^{}]=i_H^{}\\ [_H^{},L]=i\overline{}_H,& [\overline{}_H^{},L]=i_H\end{array}$$

where $`L`$ is multiplication with $`\omega ^H`$ in $`\mathrm{\Lambda }^2\left(H\right)`$ defined by $`\omega ^H(X,JY)=<X,JY>`$. Of course these are projection of the Kähler identities of $`M`$ and, furthermore, it is easy to see that they hold on $`S_A^2\left(𝒱\right)\mathrm{\Lambda }^{}\left(H\right)`$ too.

Let us now define $`\zeta `$ in $`S_A^2\left(𝒱\right)\mathrm{\Lambda }^{0,1}\left(H\right)`$ by $`\zeta =\alpha _T+iJ\alpha _T`$. Then

###### Lemma 3.2

(i) $`\overline{}_{JX}\zeta =i\overline{}_X\zeta `$ for all $`X`$ in $`H`$
(ii) $`\overline{}_H\zeta =0`$
(iii) $`_H^{}\zeta =\overline{}_H^{}\zeta =0`$
(iv) $`_H^{}_H\zeta =i𝒫^{}L\zeta `$.

Proof :
(i) is a straightforward consequence of lemma 2.1, (iv), while (ii) comes immediately by (i) and the fact that $`2\overline{}_H=d_H+iJd_HJ`$ on $`S_A^2\left(𝒱\right)\mathrm{\Lambda }^{0,1}\left(H\right)`$.

To prove (iv) we use (in the classical way) the Kähler identities and the previous lemma. We have

$$\begin{array}{cc}_H^{}_H\zeta =i_H^{}[\overline{}_H^{},L]\zeta =i\left(_H^{}\overline{}_H^{}\right)L\zeta =i\{_H^{},\overline{}_H^{})\}L\zeta +i\overline{}_H^{}\left)\right[_H^{},L]\zeta =\hfill & \\ i\{_H^{},\overline{}_H^{})\}L\zeta +\overline{}_H^{}\overline{}_H\zeta =i\{_H^{},\overline{}_H^{})\}L\zeta .\hfill & \end{array}$$

It suffices now to dualize the equation in lemma 3.1 $`\mathrm{}`$

Before proceeding to the proof of the theorem 1.1 we need one more preliminary result.

###### Lemma 3.3

We have $`𝒫\zeta =0`$.

Proof :
Obviously it suffices to show that $`𝒫\alpha _T=0`$. But it is straighforward to see that

$$\begin{array}{cc}\hfill \left(𝒫\alpha \right)(V,W)(X,Y,Z)=\alpha (Q(X,Y)V,W)\left(Z\right)+\alpha (V,Q(X,Y)W)\left(Z\right)& \\ \hfill \alpha (Q(X,Z)V,W)\left(Y\right)\alpha (V,Q(X,Z)W)\left(Y\right)& \\ \hfill +\alpha (Q(Y,Z)V,W)\left(X\right)+\alpha (V,Q(Y,Z)W)\left(X\right)& \end{array}$$

whenever $`\alpha `$ belongs to $`S_A^2\left(𝒱\right)\mathrm{\Lambda }^1\left(H\right)`$. We have :

$$\begin{array}{cc}<T_VQ(X,Y)W,Z>=<Q(X,Y)W,T_VX>=<T_{T_WY}XT_{T_WX}Y,T_VZ>=\hfill & \\ =<X,T_{T_VZ}\left(T_WY\right)><Y,T_{T_WX}T_VZ>.\hfill & \end{array}$$

But $`<X,T_{T_VZ}\left(T_WY\right)>=<T_{T_VZ}X,T_WY>=<T_WT_{T_VZ}X,Y>`$ hence

$$<T_VQ(X,Y)W,Z>=<T_WT_{T_VZ}X,Y><T_{T_WX}T_VZ,Y>.$$

Taking the alternate sum on $`X,Y,Z`$ of this formula gives now easily the result $`\mathrm{}`$

Let we assume, in the rest of this section, that the manifold $`M`$ is compact and then prove theorem 1.1. At first, taking the scalar product with $`\zeta `$ in lemma 3.2, (iv) and integrating over $`M`$ we obtain by lemma 3.3 that $`_H\zeta =0`$ and since $`\overline{}_H\zeta `$ vanishes it follows that $`d_H\zeta =0`$ and further $`d_H\alpha _T=0`$. Using now (2.4) we obtain that $`\left(\overline{}_VA\right)(X,Y)=0`$ and we conclude that

###### 3.2

$`\left(\overline{}_EA\right)(X,Y)=0`$

for all $`E`$ in $`TM`$. But the fact that $`d_H\alpha _T=0`$ still contains usefull information. We proceed as follows.

Using the proof of lemma 3.1 (namely formula (3.1) and expression in a local basis of basic forms), one obtains after a few standard manipulations :

###### 3.3

$`d_H^2=2+𝒫`$

on $`S_A^2\left(𝒱\right)\mathrm{\Lambda }^1\left(H\right)`$ where

$$\begin{array}{cc}\left(\alpha \right)(V,W)(X,Y,Z)=\left(\overline{}_{A_YZ}\alpha \right)(V,W)\left(X\right)\left(\overline{}_{A_XZ}\alpha \right)(V,W)\left(Y\right)+\left(\overline{}_{A_XY}\alpha \right)(V,W)\left(Z\right)+& \\ \alpha (V,W)\left(A_XA_YZA_YA_XZ+A_ZA_XY\right)& \end{array}$$

###### Remark 3.1

Formulas of type (3.3) can be proven for forms of any degree and the operator $``$ can be given a more concise form. Since only the case of $`1`$-forms is needed for our purposes this presentation makes more visual subsequent computations.

###### Lemma 3.4

$`A_X\left(T_VW\right)=0`$.

Proof :
Let us recall first the following O’Neill formula :

$$R(V_1,V_2,V_3,Z)=<\left(\overline{}_{V_2}T\right)(V_1,V_3),Z><\left(\overline{}_{V_1}T\right)(V_2,V_3),Z>.$$

Now, by lemma 2.1, (ii) and (3.2) we get $`<\left(\overline{}_{V_1}T\right)(A_XY,V_3),Z>=0`$ and it follows that $`R(V_1,A_XY,V_3,Z)=<\left(\overline{}_{A_XY}T\right)(V_1,V_3),Z>`$. Since $`(M,g,J)`$ is Kähler $`R(JV_1,A_X\left(JY\right),V_3,Z)=R(V_1,A_XY,V_3,Z)`$ which yields further to

$$\left(\overline{}_{A_{JX}Y}T\right)(V_1,V_3)=J\left(\overline{}_{A_XY}T\right)(V_1,V_3).$$

Using this and relations (2.1) for the tensor $`A`$ we obtain after some computations that

$$\left(\alpha _T\right)(V,W)(JX,JY,Z)+\left(\alpha _T\right)(V,W)(X,Y,Z)=2<T_VW,A_XA_YZA_YA_XZ>.$$

Or the vanishing of $`d_H\alpha _T=0`$ and $`𝒫\alpha _T`$ implies that of $`𝒫\alpha _T`$ hence

$$<T_VW,A_XA_YZA_YA_XZ>=0$$

for all $`X,Y,Z`$ in $`H`$ and $`V,W`$ in $`𝒱`$. Taking in this last equation $`Y=JX`$ we arrive at $`<A_X\left(T_VW\right),A_X\left(JZ\right)>=0`$ and the conclusion is straightforward $`\mathrm{}`$

For each $`m`$ in $`M`$ we define $`𝒱_m^0`$ to be the vectorial subspace of $`𝒱_m`$ spanned by $`\{A_XY:X,Y\text{in}H_m\}`$ and let $`H_m^0`$ be the linear span of $`\{A_XV:X\text{in}H_m,V\text{in}𝒱_m\}`$. By (3.1) and using parallel transport with respect to the connection $`\overline{}`$ we see that we obtained smooth distributions $`𝒱^0`$ and $`H^0`$ of $`TM`$ which are furthermore $`\overline{}`$-parallel. We denote by $`𝒱^1`$ resp. $`H^1`$ the orthogonal complement of $`𝒱^0`$ resp. $`H^0`$ in $`𝒱`$ resp. $`H`$. We moreover define distributions $`D^i=𝒱^iH^i,i=0,1`$ of $`TM`$. They are both $`\overline{}`$-parallel because $`D^0`$ is and $`D^0`$ is orthogonal to $`D^1`$ (of course $`TM=D^0D^1`$, an orthogonal direct sum). Moreover, $`D^0`$ is $``$-parallel by lemma 2.1, (ii) and lemma 3.2, (ii). As by the same reasons $`T`$ resp. $`A`$ are vanishing on $`D^1`$ resp. $`D^2`$ the proof of the theorem 1.1 is finished by using the decomposition theorem of DeRham.

Paul-Andi Nagy

Institut de Mathématiques

rue E. Argand 11, 2007 Neuchâtel

Switzerland

e-mail : Paul.Nagy@unine.ch


format: text

text:
# I Ginzburg-Landau analysis and pressure effects

## I Ginzburg-Landau analysis and pressure effects

We distinguish different possibilities:

Case I: Both $`\sigma `$ and $`\pi `$ bands superconduct. The GL free energy functional for MgB2 in this case can be written as :

$`F={\displaystyle }d^3r\{{\displaystyle \frac{1}{2m_\sigma }}|\stackrel{}{\mathrm{\Pi }}\psi _\sigma |^2+\alpha _\sigma |\psi _\sigma |^2+\beta _\sigma |\psi _\sigma |^4+{\displaystyle \frac{1}{2m_\pi }}|\stackrel{}{\mathrm{\Pi }}\psi _\pi |^2+\alpha _\pi |\psi _\pi |^2+\beta _\pi |\psi _\pi |^4`$ (1)
$`+r(\psi _\sigma ^{}\psi _\pi +\psi _\sigma \psi _\pi ^{})+\beta (|\psi _\sigma |^2|\psi _\pi |^2)+{\displaystyle \frac{(\stackrel{}{}\times \stackrel{}{A})^2}{8\pi }}\},`$ (2)
where $`\stackrel{}{\mathrm{\Pi }}=i\mathrm{}\stackrel{}{}2e/c\stackrel{}{A}`$ and $`\stackrel{}{A}`$ is the vector potential, $`\alpha _{\sigma ,\pi }=\alpha _{\sigma ,\pi }^0(TT_{c\sigma ,\pi }^0)`$.

(i) If r = 0 then Eq. 1 is the free energy for two bands without pairing transfer (Josephson coupling) between them. The quartic term which mixes the two order parameters reflects the fact that although the two bands are different, there is a constraint coming from the common chemical potential which connects them in equilibrium. It is also the realization and a measure of the strength of the interband interaction of quasiparticles and it affects the critical temperatures. The absence of a bilinear in the two order parameters term facilitates the observation of the Leggett’s mode in the Josephson tunneling between a two-band superconductor and an ordinary superconductor . The onset of the superconducting state in one band does not imply the onset in the other. To investigate this possibility in MgB2 an experiment which checks the splitting of the transitions due to the lattice deformation by the strain fields can be decisive. In the MgB2 the compression due to pressure is anisotropic. According to Ref.  the compressibility along the $`c`$-axis is almost twice larger that of the plane compressibility. Therefore application of uniaxial pressure on single crystals will affect differently the two gaps and the result will be a splitting of the critical temperatures, even if at ambient pressure they appear to be the same. This can be measured through a specific heat experiment under pressure. Following Ozaki’s formulation , we add to the GL functional Eq.(1) the term which couples the order parameters, in second order, with the strain tensor $`ϵ`$ to first order.

$$F_{strain}=C_1(\mathrm{\Gamma }_1)[\delta (ϵ_{xx}+ϵ_{yy})+ϵ_{zz}]|\psi _\sigma |^2C_2(\mathrm{\Gamma }_1)(ϵ_{xx}+ϵ_{yy}+ϵ_{zz})|\psi _\pi |^2,$$
(3)
where $`C_{1,2}(\mathrm{\Gamma }_1)`$ are coupling constants, $`\delta `$ is given in terms of the elastic constants of the material $`\delta =(c_{11}+c_{12}c_{13})/(c_{13}c_{33})`$. The effect of the pressure on these two order parameters, each one belonging to an one-dimensional representation is to shift the critical temperatures. The new critical temperatures can be found, by solving the coupled equations for $`|\psi _{\sigma ,\pi }|^2`$ and then setting the coefficients of $`|\psi _{\sigma ,\pi }|^2`$ to zero. The result is : $`T_{c\sigma ,\pi }=T_{c\sigma ,\pi }^0\eta _{\sigma ,\pi }\times p`$, where for uniaxial pressure $`\eta _\pi >\eta _\sigma >0`$. In order to detect the splitting, the pressure must be above a certain value $`p_{min}`$ which depends on the resolution of the experiment, so that the difference in the two critical temperatures $`\mathrm{\Delta }T_c=|T_{c\sigma }^0T_{c\pi }^0+\eta _\sigma \eta _\pi |p_{min}`$ is experimentally detectable.

(ii) If r $``$ 0 then the pair transfering term is present and it means that the onset of superconductivity in one band implies automatically the appearance of superconductivity in the other. There is a single observed Tc with a different pressure dependence. Analyzing the equations which result from the minimization of the GL free energy we get in the regime $`T_{c\sigma }^0>T>T_{c\pi }^0`$ :

$$\alpha _\pi \alpha _\sigma =r^2$$
(4)
This gives the pressure dependence of the $`T_c`$:

$$T_c(p)=\frac{1}{2}\left[T_{c\sigma }^0+T_{c\pi }^0(\eta _\pi +\eta _\sigma )p\right]+\frac{1}{2}\left[(T_{c\sigma }^0T_{c\pi }^0+(\eta _\pi \eta _\sigma )p)^2+a^2\right]^{1/2}$$
(5)
and $`a^2=4r^2/(\alpha _\pi ^0\alpha _\sigma ^0)`$. Deviations from a straight line at moderate values of pressure can be attributed to the two bands.

Case II: Only the $`\sigma `$\- bands superconduct. In this case there is one order parameter initially and the GL free energy functional is the usual one. The dominant physical situation is an important change in the electronic properties of the material under pressure, because the band ($`\sigma _2`$) which is below the Fermi level at ambient pressure  can, partially, overcome the barrier and get above the Fermi level at a certain value of pressure (crossover pressure), restoring the degeneracy of the two $`\sigma `$ bands at point $`\mathrm{\Gamma }`$. Then there will be a crossover from a superconducting state $`\psi _1`$ to a state $`\psi _1+\psi _2`$. To understand this effect we need to write the GL free energy taking into account the second order parameter of the same symmetry as well as the hexagonal symmetry of the boron layers. The irreducible representation of the $`D_{6h}`$ group are four one-dimensional ones (three of them have line nodes) and two two-dimensional ones . There are experimental data compatible with s-wave or an anisotropic $`s^{}`$-wave order parameter. and a penetration depth experiment  which suggests nodes or anisotropic $`s^{}`$-wave. Therefore we consider the gap to be a function of $`k_x`$ and $`k_y`$ with a smooth modulation in the $`k_z`$ direction as in Ref. . As a consequence the most promising candidates for the initial order parameter are the basis functions of the $`\mathrm{\Gamma }_1`$ representation of the $`D_{6h}`$ group. To construct the functional of the free energy for two order parameters, we need to take into account the decomposition of the terms containing the derivatives $`\stackrel{}{\mathrm{\Pi }}`$, which belong to the $`\mathrm{\Gamma }_5`$ representation. Then the decomposition

$$\mathrm{\Gamma }_{5}^{}{}_{}{}^{}\mathrm{\Gamma }_{1}^{}{}_{}{}^{}\mathrm{\Gamma }_5\mathrm{\Gamma }_1=\mathrm{\Gamma }_1+\mathrm{\Gamma }_2,$$
(6)
contains the $`\mathrm{\Gamma }_1`$ representation once and suggests that there is precisely one term quadratic in $`\mathrm{\Pi }_{x,y}`$ which mixes the two order parameters (to first order each). There is also a quadratic term which mixes the two components, according to the trivial decomposition $`\mathrm{\Gamma }_1\mathrm{\Gamma }_1`$ and a quartic term as well. Taking into accounts all the usual terms, we obtain the following expression for the free energy:

$`F={\displaystyle }d^3r\{{\displaystyle \frac{1}{2m_1}}|\stackrel{}{\mathrm{\Pi }}\psi _1|^2+\alpha _1|\psi _1|^2+\beta _1|\psi _1|^4+{\displaystyle \frac{1}{2m_2}}|\stackrel{}{\mathrm{\Pi }}\psi _2|^2+\alpha _2|\psi _2|^2+\beta _2|\psi _2|^4+`$ (7)
$`\gamma _1(\psi _1^{}\psi _2+c.c.)+\gamma _2(\mathrm{\Pi }_x\psi _1\mathrm{\Pi }_x^{}\psi _2^{}+\mathrm{\Pi }_y\psi _1\mathrm{\Pi }_y^{}\psi _2^{}+c.c.)+\beta _3(|\psi _1|^2|\psi _2|^2)+{\displaystyle \frac{(\stackrel{}{}\times \stackrel{}{A})^2}{8\pi }}\}.`$ (8)
We have used the fact that the $`\gamma _1`$-term favors the coupling of linear combination of the two order parameters with phase difference 0 or $`\pi `$ between them , therefore a term $`\psi _1^2\psi _2^2+c.c.`$ is incorporated into the $`\beta _3`$-term of the free energy. The resemblence between Eq.(1) and Eq.(7) is apparent; in the first case the mixing terms are a consequence of the interactions between the two bands, in the second case it is due to the modification of the existing gap in the electronic spectrum.

With the present approach we are in the position to describe the crossover and to consider the possibility of different effective masses and parameters (the inclusion of the effect at $`p_c`$). The effect of pressure can be taken into account as usual  with the modification due to the particular physical situation by writing $`\alpha _2=\alpha _2^0(TT_c(p))\mathrm{\Theta }(pp_c)`$, $`\gamma _1=\gamma _1^0(p1)\mathrm{\Theta }(pp_c)`$. The additional term which couples the order parameter with the strain tensor $`ϵ`$, in the regime where $`p>p_c`$ is :

$$F_{strain}=C(\mathrm{\Gamma }_1)[(1+\delta )(ϵ_{xx}+ϵ_{yy})+2ϵ_{zz}]\times |\psi _1+\psi _2|^2.$$
(9)
The coupling to strain affects both order parameters in the same way.

The approximate value of the crossover pressure can be estimated as follows. The energy difference between the two subbands is approximated by $`\left(1n_\sigma \right)^2\mathrm{\Delta }`$, where the fraction of superconducting electrons is $`1n_\sigma 0.03`$, i.e. the carrier density per boron atom in Mg$`B_2`$. The approximate value of the crossover pressure $`p_c`$ which suppresses the deformation potential $`\mathrm{\Delta }`$ can be estimated by the expression $`p_c\mathrm{\Omega }\left(1n_\sigma \right)\sqrt{\mathrm{\Delta }}`$ where $`\mathrm{\Omega }=30`$Å3 is a unit cell volume of Mg$`B_2`$ and $`\mathrm{\Delta }=0.04eV^2`$ is the deformation potential for a boron displacement $`u0.03`$Å . Using these parameters, we get a crossover pressure of $`p_c30GPa`$. This estimation shows, that an applied pressure at a realistic value influences drastically the electronic structure, producing the degeneracy of two bands which are initially splitted. Superconductivity in the second band will occur at lower values of the estimated $`p_c`$. The requested band overlapping around the Fermi energy will also occur at lower values due to the corrugation of the Fermi surfaces and the already existing strains in the material and the anisotropic compressibility. These considerations make the above estimation an upper limit of $`p_c`$. The degree to which shear stresses of the sample and the surrounding fluid under pressure affect the data of pressure measurements is still under investigation . The physics of this crossover is similar in spirit to an electronic topological transition of 5/2 kind . In Fig.1 in a model calculation, we illustrate the expected behavior of Tc and the form of the order parameter as a function of pressure at fixed temperature and schematically the kink at pc of Tc. The anomaly close to $`p_c`$ can be detected directly in a penetration depth experiment under pressure.

The picture we provide for the second case is complimentary to the first. Both cases may be realized since the effects can be detected at different values of pressures. In case I, the value of pressure necessary to see the effects is limited either by the experimental resolution or by the validity of the Eq. 4 at low pressure. The specific symmetry of the order parameters is only used to produce the additional terms due to strain. In case II there is a larger predicted value for the crossover pressure and there are more specific assumptions regarding the symmetry of the order parameter. Early pressure experiments  demonstrated the overall decrease of $`T_c`$ with pressure which was attributed to the loss of holes. In two of the samples there is a linear dependence of $`T_c`$ on pressure and in two others a weak quadratic dependence. We stress that the samples are polycrystalline and the experiment is effectively under hydrostatic pressure. Also the degree of nonstoichiometry was not known. The almost linear dependence for a wide range of pressures, makes the GL functional as presented, valid for the MgB2. Experiments on single crystals will be able to verify the effects which are described. We do not attempt at the moment any fitting of experimental data because there is no experimental consensus on the different values of key parameters of the theory (e.g. there is a wide range of published data on the value of $`dT_c/dp`$ ).

## II Microscopic model

The presented microscopic model of superconductivity in MgB2, is based on the correlated $`\sigma `$\- and the non-correlated $`\pi `$-band. The negatively charged boron layers and the positively charged magnesium layers provide a lowering of the $`\pi `$-band with respect to the $`\sigma `$-band which was also noticed first in band calculations . In this microscopic treatment the $`\sigma `$-bands are treated as degenarate. The quasi-2D $`\sigma `$-electrons are more localized than the 3D $`\pi `$-electrons. This leads to an enhancement of the on-site electron correlations in the system of degenerated $`\sigma `$-electrons. They are taken to be infinite, while the intersite Coulomb interactions and electron-phonon interactions simply shift the on-site electron energies. After carrying out a fermion mapping to $`X`$-operators the Hamiltonian becomes:

$`H`$ $`=`$ $`{\displaystyle \underset{p,s}{}}t^{(\sigma )}(p)X^{so}(p)X^{os}(p)+V{\displaystyle \underset{i,j}{}}n_\sigma \left(i\right)n_\sigma \left(j\right)r{\displaystyle \underset{i}{}}n_\pi \left(i\right)+`$ (10)
$`+`$ $`{\displaystyle \underset{p,s}{}}\epsilon _0^{(\pi )}(p)[\pi _s^+(p)\pi _s(p)+H.c.]\mu {\displaystyle \underset{i}{}}[n_\sigma \left(i\right)+n_\pi \left(i\right)].`$ (11)
Here, the $`X`$-operators describe the on-site transitions of correlated $`\sigma `$-electrons between the one-particle ground states (with spin projection $`s=\pm `$) and the empty polar electronic states ($`0`$) of the boron sites and $`\mu `$ is the chemical potential. The wide $`\pi `$-band is shifted with respect to the $`\sigma `$-band by an energy $`r`$, comprising the mean-field $`\pi `$-electron interactions and the electron-phonon interactions. We included in Eq. $`\left(7\right)`$ also the nearest neighbour Coulomb repulsion $`V`$ of $`\sigma `$-electrons, which is essential for the low density of hole-carriers in MgB2. The mutual hopping between $`\sigma `$\- and $`\pi `$-electrons is assumed to be negligible due to the characteristic space symmetry of the orbitals involved. A schematic view of the model is presented in Fig. 2.

The diagonal $`X`$-operators ($`X^{}X^{}`$) satisfy the completeness relation, $`X^0+4X^s=1`$, and their thermodynamic averages ($`X^0`$, $`X^s`$) are the Boltzmann populations of the energy levels of the unperturbed on-site Hamiltonian in $`\left(7\right)`$. Due to the orbital and spin degeneracy the $`\sigma `$-electrons occupy their one-particle ground state with density $`n_\sigma =4X^s`$ per boron site. The correlation factor for the degenerated $`\sigma `$-electrons is $`f=X^0+X^s=13X^s=1\frac{3}{4}n_\sigma `$. It plays an important role in all numerics starting from their unperturbed (zeroth order) Green’s function, $`D_\sigma ^{\left(0\right)}\left(\omega \right)=f/\left(i\omega _n\mu \right)`$, whereas for $`\pi `$-electrons $`D_\pi ^{\left(0\right)}\left(\omega \right)=1/\left(i\omega _n\mu r\right)`$. Note that for the conventional Hubbard model the correlation factor in the paramagnetic phase is $`1n/2`$ (see  and Refs. therein).

The energy dispersion of both bands, $`\xi \left(p\right)=ft\left(p\right)\mu `$ and $`\epsilon \left(p\right)=\epsilon _0\left(p\right)r\mu `$, are governed by the zeros of the inverse Green’s function $`D^1(\omega ,p)=\text{diag}\{D_\sigma ^1(\omega ,p);D_\pi ^1(\omega ,p)\}=\text{diag}\{\frac{i\omega _n+\xi \left(p\right)}{f};i\omega _n+\epsilon \left(p\right)\}`$, which follows from the Dyson equation $`D^1(\omega ,p)=D^{\left(0\right)1}\left(\omega \right)+\widehat{t}\left(p\right)\text{,}`$ to first order with respect to the tunneling matrix $`\widehat{t}\left(p\right)=`$diag$`\{t\left(p\right);\epsilon _0\left(p\right)\}`$.

The chemical potential $`\mu `$ for the MgB$`{}_{2}{}^{}=`$Mg++B$`{}_{}{}^{}\left(p^2\right)_{2}^{}`$=Mg++B$`{}_{}{}^{}\left(p^{n_\sigma }p^{n_\pi }\right)_{2}^{}`$-system (Eq. $`\left(1\right)`$) obeys the equation for the total electron density per boron site $`n_\sigma +n_\pi =2`$, with the partial electron densities:

$$n_{\sigma ,\pi }=2T\underset{n,p}{}e^{i\omega \delta }D_{\sigma ,\pi }(\omega ,p)n_{\sigma ,\pi }(r,\mu ).$$
(12)
The electron densities satisfy the requirements $`0<n_\sigma <1`$ (due to the correlation factor f, providing the quarter-fold narrowing of the degenerate $`\sigma `$-band) and $`0<n_\pi <2`$. For any energy difference $`r`$ between the $`\sigma `$\- and $`\pi `$-bands the chemical potential $`\mu `$ has to be such that the constraint $`n_\sigma +n_\pi =2`$ is satisfied.

From the system of Eqs. of the constraint and (9), for a flat density of electronic states (DOS hereafter) $`\rho _{\sigma ,\pi }\left(\epsilon \right)=\left(1/2w_{1,2}\right)\theta \left(w_{1,2}^2\epsilon ^2\right)`$ with half-bandwidths $`w_1`$ and $`w_2`$ for $`\sigma `$\- and $`\pi `$-electrons, respectively) we derive the chemical potential of the $`A^{2+}B\left(p^{n_\sigma }p^{n_\pi }\right)_2`$ systems as

$$\mu =\frac{w_25r}{5w_1+4w_2}w_{1.}$$
(13)
The non-correlated $`\pi `$-electrons play the role of a reservoir for the $`\sigma `$-electrons. In the energy dispersion $`\xi \left(p\right)`$ for the $`\sigma `$-electrons, the correlation factor $`f`$ can be expressed also via the parameters $`w_1,w_2`$ and $`r`$ as $`f=\left(2w_1+w_2+3r\right)/\left(5w_1+4w_2\right)`$.

The anomalous self-energy for the $`\sigma `$-electrons (Fig. 3) is written self-consistently as

$$\stackrel{}{\mathrm{\Sigma }}\left(p\right)=T\underset{n,q}{}\mathrm{\Gamma }_0(p,q)\frac{\stackrel{}{\mathrm{\Sigma }}\left(q\right)}{\omega _n^2+\xi ^2\left(q\right)+\stackrel{}{\mathrm{\Sigma }}\left(q\right)},$$
(14)
where the vertex $`\mathrm{\Gamma }_0`$ is determined by the amplitudes of the kinematic and Coulomb interactions such that $`\mathrm{\Gamma }_0(p,q)=2t_q+V\left(pq\right)`$. We do not include the other kinematic vertices in $`\mathrm{\Gamma }_0`$ which are essential at a moderate concentration of carriers .

In momentum space the Coulomb repulsion between the nearest neighbours (Eq. $`\left(7\right)`$) reflects the tight-binding symmetry of the boron honeycomb lattice . Near the $`\mathrm{\Gamma }A`$ line of the Brillouin zone the Coulomb vertex can be factorized as $`V\left(pq\right)=2\beta t\left(p\right)t\left(q\right)`$, where the parameter $`\beta =V/6t^2`$ expresses the Coulomb repulsion for the nearest $`\sigma `$-electrons and the energy dispersion is $`t\left(p\right)=3t\left(1\frac{p_x^2+p_y^2}{12}\right)`$. Considering the explicit form of the vertex $`\mathrm{\Gamma }_0`$ in Eq. (10), and after summation over the Matsubara frequencies $`\omega _n=\left(2n+1\right)\pi T`$ one obtains

$$\stackrel{}{\mathrm{\Sigma }}\left(p\right)=\underset{q}{}t\left(q\right)\left(1\beta t\left(p\right)\right)\stackrel{}{\mathrm{\Sigma }}\left(q\right)\frac{\mathrm{tanh}\sqrt{\xi ^2\left(q\right)+\stackrel{}{\mathrm{\Sigma }^2}\left(q\right)}/2T}{\sqrt{\xi ^2\left(q\right)+\stackrel{}{\mathrm{\Sigma }^2}\left(q\right)}}.$$
(15)
The search for a solution in the form $`\stackrel{}{\mathrm{\Sigma }}\left(p\right)=\mathrm{\Sigma }_0+t\left(p\right)\mathrm{\Sigma }_1`$ converts Eq. (11) for the superconducting critical temperature and the gap to

$$1=\underset{p}{}t\left(p\right)\left(1\beta t\left(p\right)\right)\frac{\mathrm{tanh}\sqrt{\xi ^2\left(p\right)+\mathrm{\Sigma }^2\left(p\right)}/2T}{\sqrt{\xi ^2\left(p\right)+\mathrm{\Sigma }^2\left(p\right)}}\text{,}$$
(16)
with the gap function $`\mathrm{\Sigma }\left(p\right)=\left[1\beta t\left(p\right)\right]\mathrm{\Sigma }_0`$.

Setting the gap function in Eq. $`\left(12\right)`$ equal to zero, one can derive analytically $`T_c`$ in a logarithmic approximation:

$`T_c`$ $`={\displaystyle \frac{w_1}{5w_1+4w_2}}\sqrt{\left(w_1+w_2r\right)\left(w_1+4r\right)}\mathrm{exp}\left({\displaystyle \frac{1}{\lambda }}\right),`$ (17)
$`\lambda `$ $`={\displaystyle \frac{\left(5w_1+4w_2\right)\left(3+5\beta w_1\right)}{\left(2w_1+w_2+3r\right)^3}}\left(w_25r\right)\left[r{\displaystyle \frac{\beta w_1w_22w_1w_2}{3+5\beta w_1}}\right].`$ (18)
Under the prefactor in the square root the restrictions for an energy shift $`r`$ guarantee the assumed volume of the correlated $`\sigma `$-band, namely $`n_\sigma 0`$ $`\left(rw_1+w_2\right)`$ and $`n_\sigma 1`$ $`\left(rw_1/4=t\right)`$. $`T_c\left(r\right)`$ is plotted in Fig. 4 for different values of the parameter $`\beta `$, reflecting the suppression of superconductivity with an increase of the Coulomb repulsion. In the MgB2 case, $`T_c=40`$ K, corresponds to $`r=0.085`$ eV and a dimensionless value $`\beta w_1=8`$ V$`/3w_1`$.

The superconducting gap equation follows from Eq. $`\left(12\right)`$ taken for T=0

$$1=\rho _\sigma \left(\epsilon \right)\epsilon \left(1\beta \epsilon \right)\frac{d\epsilon }{\sqrt{\xi ^2\left(\epsilon \right)+\mathrm{\Sigma }_0^2\left(1\beta \epsilon \right)^2}}\text{.}$$
(19)
It defines the anisotropic superconducting order parameter of $`s^{}`$-wave symmetry.

The near-cylindrical hole-like $`\sigma `$-Fermi surfaces in MgB2 gives room to calculate the superconducting DOS $`\rho \left(E\right)=_p\delta \left(E\sqrt{\epsilon ^2\left(p\right)+\mathrm{\Sigma }^2\left(p\right)}\right)`$, where the gap function is $`\mathrm{\Sigma }=\mathrm{\Sigma }_0\left(1\beta t\left(p\right)\right)=b\left(1+a\mathrm{cos}^2\vartheta \right)`$, where $`a=\beta w_1/\left(12\left(1\beta w_1\right)\right)`$, $`b=\mathrm{\Sigma }_0\left(1\beta w_1\right)`$ and $`\vartheta `$ is the azimuthal angle. Then the DOS normalized with respect to the normal DOS is

$$\frac{\rho \left(E\right)}{\rho _0\left(E\right)}=E\underset{0}{\overset{1}{}}\frac{dz}{\sqrt{E^2b^2\left(1+az^2\right)^2}}.$$
(20)
For a Coulomb repulsion such that $`\beta w_1<1`$ the parameter satisfies $`a>0`$ and the superconducting DOS becomes

$`{\displaystyle \frac{\rho \left(b<E<\left(1+a\right)b\right)}{\rho _0\left(E\right)}}`$ $`=\sqrt{{\displaystyle \frac{E}{2ab}}}K\left(q\right),`$ (21)
$`{\displaystyle \frac{\rho \left(E>\left(1+a\right)b\right)}{\rho _0\left(E\right)}}`$ $`=\sqrt{{\displaystyle \frac{E}{2ab}}}F(\mathrm{sin}^1\sqrt{{\displaystyle \frac{ab}{\left(E+\left(1+a\right)b\right)q^2}}};q)\text{,}`$ (22)
which is expressed in terms of the complete and incomplete elliptic integrals $`K`$ and $`F`$, respectively with modulus $`q=\sqrt{(Eb)/2E}`$.

The DOS $`\left(16\right)`$ has cusps at $`E`$=$`\pm \left(1+a\right)b`$. A similar result was obtained in Ref.  for a non-specified parameter $`a>0`$. In our case the parameter $`a`$ is controlled by the in-plane Coulomb repulsion $`V`$ as the authors of Ref.  noted. At $`\beta w_1=0.92`$ the DOS of Eq. $`\left(16\right)`$ (see Fig. 5, inset) reproduces Fig. 1(b) of Ref. .

For our case of an enhanced Coulomb repulsion $`\beta w_1>1`$, we have to take the parameter $`a<0`$ in the gap function and the superconducting DOS (Fig. 4) is then given by

$`{\displaystyle \frac{\rho \left(\left(1\left|a\right|\right)b<E<b\right)}{\rho _0\left(E\right)}}`$ $`={\displaystyle \frac{E}{\sqrt{\left(E+b\right)\left|a\right|b}}}F(\mathrm{sin}^1{\displaystyle \frac{1}{q}};\sqrt{{\displaystyle \frac{2E}{E+b}}}),`$ (23)
$`{\displaystyle \frac{\rho \left(E>b\right)}{\rho _0\left(E\right)}}`$ $`=\sqrt{{\displaystyle \frac{E}{2\left|a\right|b}}}F(\mathrm{sin}^1q;\sqrt{{\displaystyle \frac{E+b}{2E}}}).`$ (24)
It contains two logarithmic divergencies at $`E=\pm b`$ and a gap in the energy range $`\left|E\right|<`$ $`\left(1\left|a\right|\right)b`$. The two-gap ratio is $`1/\left(1\left|a\right|\right)`$.

Measurements on MgB2 with scanning tunneling spectroscopy  and with high-resolution photo-emission spectroscopy  revealed the presence of these two gap sizes. From the ratio 3.3 between the two gaps in Ref.  we can extract the parameters $`\left|a\right|2/3`$ and $`\beta w_11.14`$, whereas from data of Ref.  one can derive $`\beta w_1=1.21`$. A value $`\beta w_1=1.14`$ can be estimated from Ref. . Point-contact spectroscopy  shows gaps at 2.8 and 7 meV, from which we estimate a Coulomb repulsion parameter $`\beta w_1=1.16`$. The recent study of energy gaps in superconducting MgB2 by specific-heat measurements revealed two gaps at 2.0 meV and 7.3 meV  for which $`\beta w_1=1.13`$, and a gap ratio $`32.2`$ , for which $`\beta w_1=1.141.15`$. Measurements of the specific heat of Mg11B2 also give evidence for a second energy gap . Raman measurements  established pronounced peaks, corresponding with gaps at 100 cm-1 and 44 cm-1. From these data one can extract $`a=0.56`$ and $`\beta w_1=1.18`$. At $`\beta w_1=1`$ we have gapless like superconductivity. In this case the superconducting DOS is linear with respect to the energy near the nodes of the superconducting order parameter. Then the superconducting specific heat $`C_eT^2`$ and the NMR boron relaxation rate $`T^3`$ at low temperatures. From this point of view it is interesting that the data of Ref.  shows a $`C_eT^2`$ behaviour and a deviation from the exponential BCS behaviour in $`T_1^1\left(T\right)`$ of $`{}_{}{}^{11}B`$  visualized in MgB2.

## III Conclusions

We have done a GL analysis of the superconductivity of a two-band superconductor with particular attention to MgB2. In that framework, we provide the different possibilities for a T-P phase diagram, make predictions for the role of the bands and discuss different experiments from which crucial information can be extracted. Then we have analyzed the superconducting properties of the material MgB2 within the framework of a correlated model Eq. $`\left(7\right)`$. The existing electron-phonon and non-phonon approaches to the superconducting mechanism in MgB2 can be separated in two groups: one pays attention to the $`\sigma `$-electrons and the other to the $`\pi `$-electron subsystem. We have taken into account both the correlated $`\sigma `$\- and noncorrelated $`\pi `$-electrons. Analysis of our results leads to the conclusion that superconductivity occurs in the subsystem of $`\sigma `$-electrons with degenerate narrow energy bands whereas the wide-band $`\pi `$-electrons play the role of a reservoir. Superconductivity is driven by a non-phonon kinematic interaction in the $`\sigma `$-band. A lot of evidences in favour of two different superconducting gaps can be explained by anisotropic superconductivity with an order parameter of $`s^{}`$-wave symmetry, induced by the in-plane Coulomb repulsion. For an enhanced interboron Coulomb repulsion ($`\beta w_1>1`$) the logarithmic divergencies in the superconducting DOS (Eq. $`17`$, Fig. 5) are manifested by a second gap in the experiments. In our approach the electron-phonon coupling is hidden in the parameter $`r`$ . Therefore the pressure and isotope effects can be explained by the dependence of $`r\left(\omega \right)`$ on the phonon modes. From the non-monotonic $`T_c`$ dependence on $`r`$ it follows that the MgB2 material is in the underdoped regime (around $`rw_1/4`$). For a fictitious system A2+B2, where the two electrons are contributed by atom A, the superconducting critical temperature increases with an $`r`$ increase. A pressure increase lowers the $`\sigma `$-band with an $`r`$ decrease resulting in a negative pressure derivative of $`T_c`$ in agreement with experiment . The bell shaped curve $`T_c(r)`$, with the MgB2 position in the underdoped regime, shows a possibility to reach higher $`T_c`$’s in diboride materials with an AlB2 crystal structure. We suggest the synthesis of materials with increased $`r`$-values (e.g. with ”negative chemical pressure”) and optimized smaller interatomic B-B distances in the honeycomb plane.

## Acknowledgments

This work was supported by the Flemish Science Foundation (FWO-Vl), the Concerted Action program (GOA), the Inter-University Attraction Poles research program (IUAP-IV) and the University of Antwerp (UIA).


text:
# 1 Introduction

## 1 Introduction

Over the recent years, substantial progress has been achieved in the long-standing problem of constructing a formulation of chiral fermions on the lattice. It turned out that there is a particularly harmless way to break the full chirality of the the lattice Dirac operator, so that the physical properties related to chirality are still represented correctly. This breaking term is sufficient to circumvent the Nielsen-Ninomiya No-Go theorem , which refers to full chirality, in the sense that the lattice Dirac operator $`D`$ anti-commutes with $`\gamma _5`$. This harmless breaking is characterized by the Ginsparg-Wilson relation (GWR)

$$\{D,\gamma _5\}_{x,y}=2(D\gamma _5RD)_{x,y},$$
(1)
where the kernel $`R`$ has to be local and it must not anti-commute with $`\gamma _5`$. The standard choice for this term reads

$$R_{x,y}^{st}=\frac{1}{2\mu }\delta _{x,y},\mu >0.$$
(2)
The general class of solutions to the GWR with the standard kernel $`R^{st}`$ is given by the so-called overlap formula

$`D_{ov}`$ $`=`$ $`A_{ov}+\mu `$
$`A_{ov}`$ $`=`$ $`\mu A_0/\sqrt{A_0^{}A_0}`$
$`A_0`$ $`=`$ $`D_0\mu .`$ (3)
For $`D_0`$ one may insert some sensible lattice Dirac operator. It has to be local (in the sense that the correlations decay exponentially) and free of fermion doubling, but we do not require any form of chirality for $`D_0`$. The resulting operator $`A_0`$ is then transformed into an operator $`A_{ov}`$, so that $`\frac{1}{\mu }A_{ov}`$ is unitary. This provides the overlap Dirac operator $`D_{ov}`$, which solves the GWR. The choice of the mass parameter $`\mu `$ is constrained; inside its allowed interval it can be optimized with respect to certain criteria, see below.

From eq. (3) it is obvious that the spectrum of a GW fermion — with the standard kernel given in eq. (2) — is always situated on a circle in the complex plane with center and radius $`\mu `$; we denote it as the GW circle. This condition for the spectrum is equivalent to the GWR with kernel $`R^{st}`$.

In almost all the literature, the Wilson operator $`D_W`$ was inserted as $`D_0`$ into the overlap formula, without consideration of other options. We denote the resulting particular overlap fermion as the Neuberger fermion. As any Ginsparg-Wilson fermion (GW fermion), it has a chiral symmetry which is lattice modified but exact . Since the corresponding transformation is local — based on the locality of $`R`$ — the chiral limit is not plagued by mass renormalization.

The generalization of the overlap fermions to a whole class of solutions of the GWR — and the motivation for considering alternative operators $`D_0D_W`$ — were given in Ref. . In fact, there are further issues of importance for a lattice fermion formulation, such as the quality of the scaling behavior, the level of locality and of approximate rotation invariance. With these respects, the Neuberger fermion is not quite satisfactory, even though it is local up to moderate coupling strength . All these properties depend on the choice of $`D_0`$, hence it is motivated to search for a better starting operator than $`D_W`$.

Moreover, the practical evaluation of $`D_{ov}`$ is a formidable numeric task. In particular, the quenched simulation of the Neuberger fermion is about as expensive as the simulation of dynamical Wilson fermions , i.e. the computational overhead amounts to about two orders of magnitude. Also with this respect a better choice of $`D_0`$ can help. Our guide-line is the following observation: if we insert a GW fermion (with $`R^{st}`$) as $`D_0`$, then it is simply reproduced by the overlap formula (3), $`D_{ov}=D_0`$. 111Of course, this property holds for any fixed GW kernel $`R`$, if one uses the suitably generalized overlap formula . Therefore, in practice we try to insert an approximate GW fermion as $`D_0`$ , so that it is altered only a little by the overlap formula,

$$D_{ov}D_0.$$
(4)
This small alteration corresponds to a chiral correction (in the sense of the GWR). 222Similarly, one could also insert an approximately chiral $`D_0`$ in the 4d space of domain wall fermions .

Thus the first issue is to construct an approximate GW fermion “by hand”. At this point, we recall that also perfect  and classically perfect fermions  solve the GWR. Their construction is very tedious, but in the present context we can use a relatively simple approximation, namely a hypercube fermion (HF). The mass renormalization is still quite strong for simple HFs , which is a problem in their direct application . However, here we reach the chiral limit by inserting the HF into the overlap formula.

Of course, the (classically) perfect fermion has further virtues in addition to chirality. In particular its scaling behavior is (almost) free of lattice artifacts, i.e. dimensionless ratios of physical observables are (almost) independent of the lattice spacing. Moreover the observables are also rotational invariant for perfect fermions, and rotation symmetry is approximated very well for the truncated perfect hypercube fermions, as the pion dispersion shows . Since the overlap formula modifies the HF just a little — see relation (4) — we expect the good scaling and rotation behavior to persist under the chiral correction. Then we obtain an improved overlap fermion.

There is yet another virtue to be expected based on relation (4): the hypercube fermion is short-ranged — its free couplings are restricted to a unit hypercube on the lattice — hence we also expect a high level of locality for the overlap-HF (given by $`D_{ov}`$ if we insert $`D_0=D_{HF}`$). Due to the modest alteration, the long range couplings can be turned on just slightly, hence their exponential decay will be fast. The Wilson fermion is also short-ranged, but it changes a lot in the transition to the Neuberger fermion, so we do not have the above reason to expect a good locality. Indeed, even for the free Neuberger fermion the decay of couplings (in the separation of fermion and anti-fermion) is a rather slow exponential .

All these expected virtues of the overlap-HF have been tested and impressively confirmed in the 2-flavor Schwinger model . Now we carry on this program to QCD. In Section 2, we first describe the construction of a suitable HF in $`d=4`$, and we illustrate its proximity to a GW fermion by evaluating typical fermionic spectra on small lattices. In Section 3 we discuss the polynomial evaluation of the inverse square root in eq. (3). In Section 4 we investigate the speed of the numeric evaluation of the overlap formula. We show that for our HF a polynomial of a low order is sufficient to approximate the sign function or the inverse square root to a high accuracy. For the Neuberger fermion the same accuracy requires a polynomial of a much higher degree. Section 5 gives results for the condition numbers and their impact on the convergence rate, now proceeding to larger lattices. Section 6 presents a comparative study of the level of locality, i.e. of the exponential decay of the maximal correlation at large distances, and Section 7 compares the violations of rotation invariance. Section 8 contains a summary and our conclusions.

## 2 Approximate Ginsparg-Wilson fermions in QCD

For free or perturbatively interacting fermions, perfect actions can be constructed analytically . In the case of non-perturbative interactions, this is possible only numerically and only in the classical approximation. 333For recent work on perfect actions for semi-classical effective actions, see Ref. . The renormalization group transformation leading to the (quantum) perfect action would involve effectively a continuum functional integral. Still its existence is of conceptual interest. It implies for instance that also a topological lattice charge without lattice artifacts exists , and that supersymmetry can in principle be represented continuously on the lattice . Similarly, the perturbatively perfect action shows that e.g. the axial anomaly is reproduced correctly , but only a modest improvement persists on the non-perturbative level . What is (in principle) accessible and promising for simulations is an approximation to the classically perfect action , which works well for fermions in two dimensions . However, the difficult construction and application in $`d=4`$ is still under investigation . In that case, there is also a potential for an excellent scaling, but in order to obtain a sufficient chiral quality, it seems that the group working on it (the Bern collaboration) also depends on the concept of Refs.  (chiral correction).

In the free case, the truncated perfect HF has still an excellent scaling behavior , if the renormalization group parameters are optimized for locality. Hence we use the free HF as the point of departure in our attempt to construct a HF, which is an approximate GW fermion, and which is also promising with respect to scaling and approximate rotation invariance. A few elements for its gauging are then added such that the GWR is violated only modestly at the coupling strength of interest. In this Section, we are going to describe this construction step by step. A synopsis of this construction has been anticipated in Refs. .

The concept formulated in Refs.  has also been adapted in Ref. , where some progress is reported, although a very simple (“planar”) operator $`D_0`$ was used, which is quite far from a GW fermion even in the free case. With this “planar overlap operator” some results for the finite size scaling of the chiral condensate of Ref.  were reproduced, and the effects of instantons in the chiral symmetry breaking were reconsidered . Other very simple non-standard operators $`D_0`$ were used in Refs. . In contrast, a very complicated approximate Ginsparg-Wilson fermion was constructed in Ref.  by introducing many parameters and tuning them for a minimal GWR violation at a specific value of $`\beta `$. This corresponds to the first part of our program (constructing an approximate GW fermion by hand), but since the overlap formula is not used, chirality is still not exact. Moreover, there are no ingredients in favor of improving other properties. However, that work reports some gain if a specific improved gauge action is used. Different improved gauge actions were applied in Refs. . The use of improved gauge actions is also on our agenda, but in the present work we always use the standard plaquette gauge action. This allows us to observe unambiguously the progress due to the improved Dirac operator.

All the considerations below are based on quenched configurations on periodic lattices of sizes $`4^4`$, $`8^4`$ (Sections 2, 3, 4) and $`12^4`$ (Sections 5, 6 and 7), and beyond Section 2 we always use $`\beta =6`$.

Step 1: Minimal gauging

As we mentioned above, we start from the couplings of the free perfect fermion. It is optimized for locality, and then truncated to a HF by imposing periodic boundary conditions. We write the resulting Dirac operator as

$$D(xy)=\rho _\mu (xy)\gamma _\mu +\lambda (xy),(x,yZZ^4,|x_\nu y_\nu |1)$$
(5)
and the couplings of the vector term $`\rho _\mu `$ and the scalar term $`\lambda `$ are given in Ref. , Table 1. Note that the components of $`xy`$ are restricted to $`1,0,1`$, and that $`\rho _\mu `$ is odd in the $`\mu `$-direction and even otherwise, while $`\lambda `$ is entirely even. In the free case, this HF is an excellent approximation to a Ginsparg-Wilson fermion .

Our first HF for QCD, with a Dirac operator of the form

$$D(x,y,U)=\rho _\mu (x,y,U)\gamma _\mu +\lambda (x,y,U),(U:\mathrm{compact}\mathrm{gauge}\mathrm{field})$$
(6)
is now obtained by “minimal gauging” of the free HF: the sites, which are coupled in the HF formulation, are connected by shortest lattice path only. The gauging is done by simply attaching the free coupling to these paths, divided into equal parts where several shortest paths exist.

This simple prescription already provides an excellent pion dispersion relation . On the other hand, with such a gauging the HF suffers from a strong additive mass renormalization , comparable to the Wilson fermion. We illustrate this at strong coupling in Fig. 1: it shows the full Dirac operator spectra for the Wilson fermion and the HF for a typical configuration at $`\beta =5`$ on a $`4^4`$ lattice.

In such a rough gauge background, the overlap formula is only applicable if we have an excellent GW approximation to be inserted as $`D_0`$. Fig. 1 shows that the standard Neuberger fermion, $`D_0=D_W`$, certainly fails, and the minimally gauged HF cannot handle such a strong coupling either . 444Note that in such a situation it could be misguiding to consider only the spectrum of $`A_0^{}A_0`$, as it is sometimes done in the literature. For the HF in Fig. 1, that spectrum alone would look quite satisfactory, even though the physically crucial left arc is missing.

Since we assume the kernel $`R`$ to be of the form (2), the overlap formula performs a sort of projection of the eigenvalues onto the GW circle. This projection tends to be close to radial . Hence we need a statistically safe distinction between a left arc and a right arc of the spectrum of $`D_0`$ to start with, so that it can be mapped onto a GW circle in a reliable way. Here we focus on the regime close to the real axis. Eigenvalues have to cross the center as one changes topological sectors — since we define the topological charge by the index theorem 555This is a sensible definition of the topological charge on the lattice for any Ginsparg-Wilson fermion . Up to moderate coupling strength, it is often close to the geometrical charge . In general it also tends to agree with the charge identified from cooling the $`SU(N)`$ gauge configurations, especially at increasing $`N`$ . In the case of classically perfect fermions it corresponds to the classically perfect charge , and analogously for (quantum) perfect fermions. — but they have to do so quickly as the deformation proceeds, so that the distinction is clear for the typical configurations at the coupling strength under consideration.

However, in the present case the freedom of choosing this center does still not help: wherever we choose $`\mu `$, it will frequently happen that too many zeros occur (due to too many mappings to the left), so that the doubling problem is back, or that too many eigenvalues are mapped to the right-hand side, so that mass renormalization re-appears. Also further generalizations of $`R`$ (beyond the restriction to one site) do not help in this situation.

A question of interest is at which coupling strength the applicability of the overlap formula with simple operators like $`D_{HF}`$ sets in. Typical spectra on a $`4^4`$ lattice suggest that for instance at $`\beta =5.4`$ the coupling is still too strong, but at $`\beta >5.6`$ we are about to approach to safer grounds, see Fig. 2. The same is true for the Wilson fermion (see first Ref. in , Fig. 8). On larger lattices the minimal $`\beta `$ is still likely to rise to about $`\beta >5.7`$.

Step 2: Critical link amplification

Worried about the strong mass renormalization, we first want to move our HF towards the chiral limit. We do so by amplifying each link variable by a factor $`1/u`$,

$$U_\mu (x)\frac{1}{u}U_\mu (x),u<1.$$
(7)
The idea is to compensate the (mean) link suppression due to the gauge field. This can be viewed as a generalization of the critical hopping parameter used for Wilson fermions, but it is also related to the spirit of “tadpole improvement” .

Fig. 3 illustrates that criticality is reached with $`u0.8`$ at $`\beta =6`$. 666The absence of the arc very close to 0 is due to the small size of the lattice; it is not due to the choice of the lattice Dirac operator. We see that this already provides a decent approximation to a GW fermion. This is remarkable, because we approach the chiral limit in the most economic way, by staying within the framework of minimal gauging. We did not introduce additional lattice paths yet, hence Step 2 does not require any computational effort (once the critical value of $`u`$ is determined).

Step 3: Fat links

We now want to improve the chiral quality of our HF further by going beyond minimal gauging. As a non-minimal element we introduce fat links. For a given configurations, we substitute each link variable according to the following scheme

$$link(1\alpha )link+\frac{\alpha }{6}\left[staples\right],\alpha \mathrm{𝖱𝖨},$$
(8)
before evaluating the Dirac operator. This is still an economic tool. The substituted link variable on the right-hand side is not mapped back onto the gauge group, in contrast to the APE blocking , and we do not iterate the substitution (8).

As a first observation, we note that the mass renormalization is enhanced for increasing $`\alpha `$. This may seem counter-intuitive if one imagines that a positive $`\alpha `$ makes the configurations “appear smoother”. However, a more precise picture confirms this observation: the only coupling of range 0 is $`\lambda (0,0,0,0)=1.853\mathrm{}`$ The rest of the scalar term is negative, and in the free case we have $`_x\lambda (x)=0`$. The gauge field now suppresses the negative contributions, whereas $`\lambda (0,0,0,0)`$ remains unchanged, so that a positive mass sets in (if we keep $`u=1`$). This is already true for minimal gauging, but if we add fat links with $`\alpha >0`$, this suppression of the negative part gets even stronger. A fraction of the negative couplings is now attached to staples instead of single links, and the staple suppression corresponds to the third power of the mean link suppression.

If we wanted to use fat links to move closer to the chiral limit, we had to take $`\alpha <0`$. Then the critical value of $`u`$ rises, and for some strongly negative $`\alpha `$ (far below $`1`$) it even arrives at 1, so that criticality could, in principle, be realized solely by means of fat links. However, in this case the rest of the spectrum is very far from a GW circle — in particular the upper and lower arc are far outside the GW circle — so we do not recommend negative values of $`\alpha `$. Fig. 4 (on the left) shows this effect, and we also see that positive $`\alpha `$ are more adequate to make the shape of the spectrum circle-like.

So what is really favorable to improve the proximity to a GW fermion is a positive $`\alpha `$ along with an adapted (i.e. decreased) critical value of $`u`$. A good choice is $`\alpha =0.3`$, which requires $`u=0.76`$ at $`\beta =6`$. This reduces the radial fluctuation of the eigenvalues — the eigenvalues move closer together — and the upper and lower arc move closer to the GW circle. This is shown in Fig. 4 (on the right), which compares the spectra with and without fat links for the same configuration.

Step 4: Vector term suppression

The above picture for the mass renormalization ignores the rôle of the vector term $`\rho _\mu (x,y,U)`$. In fact, some tests confirmed that it has only a very modest influence on the location of the arc on the left-hand side (and also on the right-hand side). This location is essentially determined by the scalar term, but the vector term is crucial for the height of the upper and lower arc, i.e. the term $`\rho _\mu \gamma _\mu `$ is responsible for the imaginary part of the spectrum.

This property will now be used for a further improvement, still without extra computational effort. We introduce different link amplification factors for the vector term and the scalar term, since they play a different rôle. We first keep the critical factor $`1/u`$ as an overall link amplification, but then we multiply a link suppression factor $`v`$ only in the vector term. So now we multiply the links as follows:

$`U_\mu {\displaystyle \frac{v}{u}}U_\mu `$ $`\mathrm{in}\rho _\mu (x,y,U)`$
$`U_\mu {\displaystyle \frac{1}{u}}U_\mu `$ $`\mathrm{in}\lambda (x,y,U),`$ (9)
where $`u<v<1`$. Still the fat links are useful to suppress the radial fluctuations of the eigenvalues, so we stay with $`\alpha =0.3`$, $`u=0.76`$, and the suitable vector term suppression amounts to $`v=0.92`$. Now the upper and lower arc also follow the GW circle, and we obtain therefore a very satisfactory spectrum, see Fig. 5.

It shows again the spectrum on a $`4^4`$ lattice, but this time we also include part of the spectrum of a typical configuration on a $`8^4`$ lattice. From there we show the 100 eigenvalues with the smallest real parts, thus we also visualize how the spectrum “continues” around zero.

A comment on the clover term

An obvious candidate for a next step beyond minimal gauging is the clover term. We performed a sequence of tests with it being added to the HF versions discussed above. We varied the clover coefficient and also considered both signs, but from spectra on $`4^4`$ lattices we did not arrive at a clear further improvement of the GW approximation in this way. A positive coefficient has generally the effect to pull the spectrum closer to the real axis, as it was observed before for the Wilson fermion , hence the optimal parameter $`v`$ rises a little. A positive clover coefficient does improve the arc around zero — which appears on the $`8^4`$ lattice — a little bit, but it distorts the rest. As an example, we show the effect of the clover coefficient $`0.15`$ in Fig. 6. One could argue that it is precisely the left arc which is physically crucial. However, we are going to insert our HF into the overlap formula, so we end up with an exact GW fermion anyhow. In view of the convergence rate in the iterative evaluation of this formula, the maximal deviation of the HF spectrum from the GW circle matters, so one should not limit the attention to the left arc only.

Indeed, the systematic study of the transition to the overlap fermion on larger lattices — which will be presented in Section 5 — shows that a clover term with a small coefficient may help a little to speed up the convergence. So we are going to include it on the $`12^4`$ lattice (used in Sections 5, 6 and 7), since it is computationally cheap anyhow.

## 3 Polynomial approximations of the overlap formula

In four dimensions, the evaluation of the overlap formula is a notorious numeric problem. It can only be done by some approximation of the non-analytic function involved. In particular, one tries to approximate it by a polynomial in the relevant interval. Here we apply Chebyshev polynomials for that purpose, as suggested in Ref. , and we consider two possible ways to apply them. For a systematic comparison of various approximation methods in the case of the Neuberger fermion, see Ref. . We remark that from our experience, different types of suitable polynomials do not lead to a very different quality of the approximation (at fixed polynomial degree).

### 3.1 Approximations of the sign function

We first consider approximations of the sign function, which is done in one way or the other in most of the literature. One writes the overlap formula as

$`D_{ov}`$ $`=`$ $`\mu \left[1+\gamma _5{\displaystyle \frac{H}{\sqrt{H^2}}}\right]=\mu [\mathrm{\hspace{0.17em}1}+\gamma _5ϵ(H)]`$
$`H`$ $`:=`$ $`\gamma _5(D_0\mu )=H^{}`$ (10)
and approximates the sign function

$$ϵ(x)=\{\begin{array}{cccc}1& & & x>0\\ 1& & & x<0\end{array}$$
(11)
by a polynomial. As an alternative to the Chebyshev polynomials that we are going to use here, also an “optimal rational approximation” has been suggested  and it was applied for instance in Refs. .

The eigenvalue distribution of $`H`$ determines the interval which is relevant for the approximation. Since this Section is only meant to illustrate what the convergence rate depends on, we consider $`\mu =1`$ for simplicity. (Later, when we study the convergence rate in detail, optimized mass parameters $`\mu `$ will be inserted.)

In Fig. 7 (on the left) we show the eigenvalue histograms for the cases of the Wilson fermion, $`H_W=\gamma _5(D_W1)`$, and of our preferred HF on small lattices ($`\alpha =0.3`$, $`u=0.76`$, $`v=0.92`$), still at $`\beta =6`$, on a $`4^4`$ lattice. We see that the spectrum of $`H_{HF}`$ is already sharply peaked at $`\pm 1`$, whereas for $`H_W`$ the distribution is very broad.

In order to make the polynomial approximation directly applicable for all eigenvalues, we first have to re-scale the spectra so that they are entirely confined to the interval $`[1,1]`$, see for instance Ref. . The outcome of the minimal re-scaling (division by the largest absolute value of an eigenvalue) is shown in Fig. 7 (on the right). We see that the spectrum of $`H_{HF}`$ is not affected too much: the peaks are moved to about $`\pm 0.7`$, but there is still a large gap around zero. This gap is important, because any polynomial approximation of the sign function is plagued by its worst errors near the discontinuity at zero (remember for instance the notorious “Gibbs phenomenon” of the Fourier expansion). On the other hand, for $`H_W`$ there is (after re-scaling) a considerable eigenvalue density around zero. This shows that it requires much more effort to transform the Wilson fermion into an overlap fermion.

To demonstrate this prediction with an example, we use a linear combination of Chebyshev polynomials with maximal degree 21 to approximate the sign function in the overlap formula (10). We consider again a typical configuration at $`\beta =6`$ on a $`4^4`$ lattice. Fig. 8 shows the resulting spectra if we start from the Wilson fermion resp. the HF, and we see that the latter is clearly superior.

### 3.2 Approximation of the inverse square root

We now come to a second way to approximate the overlap formula in terms of polynomials. The idea is not to consider the sign function any more, but to approximate directly the inverse square root in eq. (3). This was first applied in Ref. . If we start from an approximate GW operator $`D_0`$, then the square root is close to 1 (or in general close to $`\mu `$), and the direct expansion around this constant looks attractive. We have tested this method in the Schwinger model and we found a very fast convergence if we start from the 2d HF, but it slows down if we start from the Wilson fermion . To get started with the polynomial approximation, one re-scales the operator $`A_0`$ so that the spectrum of $`A_0^{}A_0`$ is all contained in an interval $`[\delta ,1]`$$`(0<\delta 1)`$. The virtue of the function to be expanded, $`f(x)=1/\sqrt{x}`$, is its continuity in this interval. However, if $`\delta `$ becomes very small we approach a singularity, which is a problem similar to the discontinuity of the sign function. Hence the question here is how small $`\delta `$ is going to be. Actually the question is the same as in Subsection 4.1 (and also the re-scaling is the same), because $`A_0^{}A_0=H^2`$. So we can refer again to Fig. 7 where one just has to square the eigenvalues.

Also the comparison of spectra looks very similar to Fig. 8, so we do not repeat it but turn to a systematic study of the convergence to an overlap fermion.

## 4 Convergence rate

We now look explicitly at the convergence of the overlap formula approximated by polynomials. 777The results of this and the following Sections have been summarized before in Ref. . As a measure for the deviation from the final overlap fermion, we measure the maximal deviation of any eigenvalue in the spectrum of $`\frac{1}{\mu }D`$ from the unit circle with center 1, $`\{z\text{ }|z1|=1\}`$. For an exact GW fermion — with respect to the standard kernel (2) — the spectrum is situated exactly on this circle, as we pointed out in Section 1.

Fig. 9 shows this maximal deviation for a typical configuration on a $`4^4`$ lattice, as a function of the polynomial degree. We consider both, the expansion of the sign function as well as the expansion of the inverse square root. The converge rate is clearly exponential in the degree of the polynomial. We see further that the HF converges much faster than the Wilson fermion. For the comparison between the two polynomial expansions one has to take into account that the square root expansion refers to $`H^2`$, whereas the sign function is expanded in $`H`$. Hence the former actually picks up a factor of 2 in the comparison of the polynomial degree, which makes the sign function look favorable, especially for the HF.

Since the volume considered in Fig. 9 is quite small, we now proceed to a $`8^4`$ lattice. Here we cannot evaluate the full spectrum any more, but with the Arnoldi algorithm we can identify a selected set of eigenvalues. We thus evaluated the 100 eigenvalues with the least real part (as shown in Fig. 5 before), because they are physically most relevant, and we measured for this subset again the maximal radial deviation. In Fig. 10 we plot this maximal deviation, and also the mean deviation, again as a function of the polynomial degree. For the Wilson fermion we consider two options: we take either the free hopping parameter and optimize the mass parameter to $`\mu =1.6`$, or we take $`\mu =1`$, as in the case of the HF, and insert the critical Wilson fermion. The goal is to make sure that we compare the HF really to the best application of the Wilson fermion. However, as Fig. 10 shows, the difference between the different ways to use the Wilson fermion is tiny.

Due to the arbitrary truncation at just 100 eigenvalues the exponential behavior is not as clean as in the case of the full spectrum. However, we see that the behavior is very similar, and the improvement of the HF clearly persists in the same magnitude.

To make these observations more quantitative, we discuss as an example the sign expansion on the $`4^4`$ lattice, which has a very precise exponential behavior. For some configuration typical at $`\beta =6`$ we measured for the Wilson fermion the maximal deviation $`d_W^{max}(n)=\mathrm{exp}(0.134n)`$, where $`n`$ is the degree of the Chebyshev polynomial, and for the mean deviation we found $`d_W^{mean}(n)=0.13\mathrm{exp}(0.134n)`$, hence the exponential factor is the same. For the same configuration, the following HF deviations where obtained: $`d_{HF}^{max}(n)=\mathrm{exp}(0.737n)`$, and $`d_{HF}^{mean}(n)=0.1\mathrm{exp}(0.737n)`$.

We mention two ways how to arrive at conclusions from these numbers.

* First, we could fix some degree $`n`$ which we consider affordable in a simulation. The precision of the GW approximation compares as

$$\frac{d_W^{max}(n)}{d_{HF}^{max}(n)}e^{0.6n}.$$
(12)
For realistic degrees like $`n=20\mathrm{}100`$ this ratio of the accuracies takes a very considerable magnitude.
* On the other hand, we could fix a certain accuracy $`d^{max}`$ which we consider necessary to trust the chiral quality of the approximated GW fermion. Then the polynomial degrees, which are required to provide this precision, compare as

$$\frac{n_W}{n_{HF}}5.5.$$
(13)
This factor may be regarded as the effective gain of the HF due to the faster convergence, since the computational effort is essentially proportional to $`n`$.

The fluctuation of these ratios over different configurations are modest, even though $`d^{max}`$ may vary significantly. For a systematic statistical study we now move on to larger lattices.

## 5 Condition numbers

After the explicit convergence study of the last Section, we now turn our attention to the condition numbers of the operators $`A_0^{}A_0`$, which are crucial for the convergence rate. This allows us to proceed to larger lattices of size $`12^4`$, still at $`\beta =6`$. We first show a history for the condition numbers for the HF and the Wilson fermion in Fig. 11 (on top). Here we adapted the parameters so that they are optimal on the larger lattice. For the HF the new set of optimal parameters reads

$$u=0.75,v=0.99,\alpha =0.87,c=0.01,\mu =1.3.$$
(14)
For the Wilson fermion (with the free hopping parameter), $`\mu =1.64`$ turned out to be optimal with respect to the condition number, though the dependence on $`\mu `$ is weak — as it is also the case for locality, see Section 6. Hence the condition numbers at $`\mu =1.4`$ — which is optimal with respect to locality  — differ only little from the result in Fig. 11.

We see that the HF condition number is improved typically by one to two orders of magnitude. Since it is defined by the ratio of the upper bound divided by the lower bound, it is instructive to consider these bounds separately. Their histories are shown in Fig. 11 (below). They reveal that the improvement of the condition number is almost entirely an effect due to the upper bound.

In Fig. 12 we illustrate explicitly how the condition number translates into an accelerated convergence. As a (somewhat arbitrary) measure for the speed of convergence, we consider Chebyshev polynomials at some moderate degree, $`n=60`$, and measure the deviation of the function $`f_{\mathrm{max}}(r=24)`$ from the exact result (obtained from huge values of $`n`$). (The quantity $`f_{\mathrm{max}}(r=24)`$ represents the maximal correlation over the largest distance on our lattice; an explicit definition will be given in Section 6.) A polynomial of degree 60 may be affordable in simulations, and we see that it typically approximates $`f_{\mathrm{max}}(r=24)`$ already to a high accuracy for the HF, but not for the Wilson fermion. For the latter we see that $`\mu =1.64`$ is better for the condition number than the locality optimal mass parameter of $`\mu =1.4`$.

However, it is important to note that most practical applications of overlap fermions are performed such that the lowest few modes are projected out and treated separately. Then the above polynomial evaluation concerns the rest of the spectrum. This method helps a lot, because often very few modes are responsible for a slow convergence. However, their separate treatment is also tedious, because it requires a very accurate determination of the corresponding eigenfunctions. Hence the number of modes to be projected out is usually not more than about 15; beyond that the spectrum becomes quite dense, so projecting out further eigenvalues raises the remaining lower bound only very little.

To do justice to this situation, we introduce “higher condition numbers” $`c_k`$, which are defined by the ratio

$$c_k=\frac{\mathrm{largest}\mathrm{eigenvalue}}{k^{\mathrm{th}}\mathrm{eigenvalue}\mathrm{from}\mathrm{below}}.$$
(15)
If one projects out 15 eigenvalues, for example, then $`c_{16}`$ is relevant for the convergence of the polynomial evaluation. In Fig. 13 we show the histories for the higher conditions numbers $`c_2\mathrm{}c_{20}`$, for the HF and the Wilson fermion. This plot confirms that around $`k=15`$ the eigenvalue density is large already, and beyond they become even more dense. Hence it is hardly motivated to increase $`k`$ much further. We also see that these histories are much smoother compared to $`c_1`$ (which was shown in Fig. 11), so here we are able to take sensible mean values. The results are shown in Fig. 14, and we see that in the relevant regime the improvement factor for the HF amounts to about $`25`$. The convergence rate behaves like the square root of the relevant condition number. 888Note that the relevant condition number corresponds to $`1/\delta ^2`$ in the notation of Section 3. Hence we gain a factor of $`5`$. This is amazingly consistent with the explicit result obtained on the small lattices (but from the full spectrum) in Section 4.

## 6 Locality

Since there is occasionally some confusion about the term “locality” of a lattice action, we first clarify that we refer to the definition that all correlators decay at least exponentially in the distance. This is the property which is crucial for providing a safe continuum limit (since the decay width is fixed in lattice units).

It was conjectured  — and later proved  — that Ginsparg-Wilson fermions cannot be “ultralocal”, not even in the free case. This means that their couplings cannot drop to zero beyond a finite number of lattice spacings. However, locality in the above sense was shown for the free perfect fermion  and for the Neuberger fermion  to hold. In Ref.  it was shown that the truncated perfect free HF leads to an overlap-HF, which is more local than the Neuberger fermion (it has a faster exponential decay).

In the presence of gauge interactions, locality can be proved for smooth configurations, either by assuming a small upper limit for the deviation of any plaquette variable from 1 , or by assuming that the eigenvalues of $`A_0^{}A_0`$ do not cluster densely in the vicinity of zero . For realistic configurations, the exponential decay was observed statistically for the Neuberger fermion at $`\beta =6`$ . This property may collapse at much stronger coupling, but at some point the overlap formula is not applicable any more also for other reasons, as we discussed in Section 2. The statistical demonstration was done by showing that the “maximal correlation” between any two lattice sites, separated by a taxi driver distance $`r`$, decays exponentially in $`r`$. More precisely, the expectation value of the function

$$f_{\mathrm{max}}(r):=_{x,y}^{\mathrm{max}}\left\{\psi (y)\text{ }\underset{\mu =1}{\overset{4}{}}|x_\mu y_\mu |=r\right\}$$
(16)
has to decay exponentially, if a unit source is located at the (arbitrary) site $`x`$. We probed 6 sites $`x`$ for each configuration, then we went through all sites $`y`$ to determine the maxima. The 6 options for $`x`$ were sufficient to stabilize the function $`f_{\mathrm{max}}(r)`$. (Remember that this function was mentioned before in Section 5.)

As we explained in the introduction, the property (4) suggests that the higher degree of locality of the overlap-HF may also persist in the presence of gauge interactions. In fact, in the Schwinger model a comparison of the function $`f_{\mathrm{max}}(r)`$ confirmed this conjecture . Here we extend this comparison to QCD on a periodic $`12^4`$ lattice, which is the size that was also used in Ref. . The use of the taxi driver metrics allows us to proceed to maximal distance 24, and the exponential decay is clearly visible. 999Of course, the decay is also exponential with respect to the Euclidean distance. There the decay is less smooth, but the asymptotic behavior can be extracted as $`0.04\mathrm{exp}(|xy|)`$ for the Neuberger fermion, and as $`0.7\mathrm{exp}(2|xy|)`$ for the overlap HF. Our result is shown in Fig. 15. For the Neuberger fermion it agrees well with the result of Ref.  (which was also obtained at $`\beta =6`$), although we used a different mass parameter. We inserted $`\mu =1.64`$ which was optimal for the condition number of the Neuberger fermion (c.f. Section 5), whereas Ref.  used $`\mu =1.4`$, which is slightly better for the locality — because it was optimized with this respect — but the difference is really small. Also for the overlap-HF we used the parameter which is optimal for the condition number, in that case $`\mu =1.3`$.

We see that the overlap-HF is by far more local. To be explicit, the asymptotic decay of $`f_{\mathrm{max}}(r)`$ behaves like $`0.017\mathrm{exp}(0.45r)`$ for the Wilson fermion, and like $`0.017\mathrm{exp}(0.93r)`$ for the HF. This observation suggests that the range of applicability of the overlap formula extends up to stronger coupling for the overlap-HF.

Interestingly, the very clean exponential decay sets in only in the presence of interactions. For free fermions, the decay is faster, of course, but the exponential behavior is not as exact as in Fig. 15.

On the technical side we mention that the convergence of $`f_{\mathrm{max}}(r)`$ at long distances requires a very precise evaluation of the inverse square root. This motivated the use of $`f_{\mathrm{max}}(r=24)`$ as a measure for the precision of the approximations to the overlap formula, see Section 5.

## 7 Approximate rotation invariance

As a last comparison between the Neuberger fermion and the overlap HF, we consider the extent of the violations of rotation invariance. To quantify this property, we introduce the function $`f_{\mathrm{max}}(|xy|)`$, which corresponds to definition (16) in Euclidean metrics, as well as the corresponding function $`f_{\mathrm{min}}(|xy|)`$,

$`f_{\mathrm{max}}(|xy|)`$ $`:=`$ $`{}_{x,y}{}^{\mathrm{max}}\{\psi (y)\text{ }\left[{\displaystyle \underset{\mu =1}{\overset{4}{}}}(x_\mu y_\mu )^2\right]^{1/2}=|xy|\},`$
$`f_{\mathrm{min}}(|xy|)`$ $`:=`$ $`{}_{x,y}{}^{\mathrm{min}}\{\psi (y)\text{ }\left[{\displaystyle \underset{\mu =1}{\overset{4}{}}}(x_\mu y_\mu )^2\right]^{1/2}=|xy|\}.`$ (17)
We put a unit source on one site $`x`$ and probe all other sites $`y`$ for a fixed Euclidean distance. For each distance $`|xy|`$ that occurs, we determine the difference

$$f_{\mathrm{max}}(|xy|)f_{\mathrm{min}}(|xy|)$$

which represents a measure for the violation of rotation invariance. Fig. 16 shows that this difference decays exponentially as a function of the Euclidean distance. (Again we present data from a periodic $`12^4`$ lattice at $`\beta =6`$.) For the Neuberger fermion (at $`\mu =1.64`$), the asymptotic decay amounts to $`0.065\mathrm{exp}(0.11|xy|)`$. The corresponding asymptotic decay for the overlap HF (at $`\mu =1.3`$) behaves as $`\mathrm{exp}(2.10|xy|)`$.

## 8 Conclusions

We have constructed a HF for QCD, which approximates the GWR at $`\beta =6`$. It involves the couplings of the truncated perfect free fermion, along with four more parameters which amplify certain links and add fat links as well as a clover term. This HF is designed to be inserted into the overlap formula, which renders its chirality exact. Since we start off in the right vicinity, the convergence under polynomial evaluations of the overlap formula is accelerated compared to the standard Neuberger fermion, which uses the Wilson fermion as point of departure. We observed consistently over lattice volumes $`4^4`$ up to $`12^4`$ an improved convergence rate the overlap-HF, which allows us to obtain the same chiral accuracy as the Neuberger fermion if the polynomial degree is reduced by a factor $`>5`$. This implies a correspondingly reduced computational effort.

Our experience with the numeric treatment of the HF is based on a simple implementation , which first computes (hierarchically) a look-up table for all the “hyperlink variables” across (spatial) diagonals inside the unit hypercube. This increases the number of $`SU(3)`$ matrices per site to be stored by a factor of 10 compared to the clover Wilson fermion. We further estimate that the computational overhead amounts to a factor $`15`$. Hence after the gain in the convergence rate we are left with an computational overhead of a factor of $`3`$.

However, we should emphasize that the algorithms for the overlap-HF are not optimized carefully yet, so there may still be space for a further gain due to a better implementation. Moreover, we expect a number of further virtues of the overlap-HF compared to the Neuberger fermion, which could well compensate this remaining overhead. We have shown that locality is clearly improved — the exponent of the correlation decay (in the distance between $`\overline{\psi }`$ and $`\psi `$) is doubled — which makes the overlap formula applicable up to stronger coupling. We have also shown that the overlap-HF approximates the rotation invariance very well, in contrast to the Neuberger fermion.

However, the really crucial question is if our expectation for an improved scaling can also be confirmed. If the overlap-HF allows for the use of a somewhat larger physical lattice spacing, then the remaining overhead could be more than compensated. This hope is based in particular on the elements of an truncated perfect actions, which are incorporated in our HF construction. Indeed, a strongly improved scaling was observed for free fermions and in the 2-flavor Schwinger model $`d=2`$ . We also run some tests for the meson dispersions in QCD, but it turned out that the dispersions are quite noisy, in particular for the overlap-HF. Hence we postpone the delicate question of scaling for further investigation. Interestingly, the phenomenon of more noise is also known from $`O(a)`$ improved Wilson fermions with a clover term. As a general property, GW fermions are also $`O(a)`$ improved. Hence it is conceivable that the overlap HF has an even better scaling behavior than the original HF, since the overlap formula removes the $`O(a)`$ artifacts.

As long as GW fermions can only be applied in the quenched approximation, the connection with chiral perturbation theory  seems most attractive. However, the ultimate goal is the use of dynamical Ginsparg-Wilson fermions, which appears as a tremendous task. Hence it is worthwhile studying the optimal access carefully. We hope that the current work contributes to this optimization.

Acknowledgment I am very much indebted to Ivan Hip, who made important contributions to this work. I also thank him, as well as David Adams, Norbert Eicker, Philippe de Forcrand, Leonardo Giusti, Karl Jansen, Waseem Kamleh, Thomas Lippert, Martin Lüscher, Klaus Schilling, Rainer Sommer and Urs Wenger for useful discussions. The computations for this work were performed on the NICSE machines at the Forschungszentrum Jülich.