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# 1 Introduction

## 1 Introduction

It was known for some time that there exist two commuting copies of infinite dimensional conformal symmetry in any theory of three dimensional gravity with negative cosmological constant at the boundary of the spacetime. Interest in this subject was renewed because of the AdS/CFT correspondence enunciated in  and made more precise later . This has lead to some remarkable advances, for example, in the study black holes- and of Wilson loops (see  for a review). Examination of this correspondence from the world sheet, Green-Schwarz formalism and D1/D5 system points of view has lead to even better understanding -.

A recurring theme in these developments is the presence of higher superconformal symmetries. Particularly both small and large $`N=4`$ symmetries are known to occur. This happens, for example, in case of superstrings moving on $`=AdS_3\times S^3\times T^4`$ and $`𝒩=AdS_3\times S^3\times S^3\times S^1`$ manifolds, respectively.

Though this study has clarified many issues but some important details have been missed. This manifests itself in the following curious problem. We know that a condition to get spacetime supersymmetry is the occurrence of $`N=2`$ world-sheet supersymmetry. This requires the existence of a conserved $`U(1)_R`$ current on the world-sheet under which the supercurrents $`G^\pm `$ have charges $`\pm 1`$. It turns out that one can not tread this standard route in case of the superstrings on $``$. This was pointed out in reference . It was observed there that this route leads to some serious problems of interpretation of spacetime supersymmetry. It was found that this analysis gives two copies of Ramond sector supercharges. This leads, in turn, to two small $`N=4`$ superconformal symmetries on the boundary of $``$. This is puzzling and unexpected. Normally only one such symmetry should exist.

One would like to understand this occurrence of two copies of the spacetime boundary symmetry. These two copies can not be regarded as left and right sectors of the spacetime theory due to several reasons. The world-sheet and spacetime chiralities are related and therefore a single chirality on the world-sheet can not lead to both chiralities on the spacetime boundary. Moreover the other chirality on the world-sheet will still give more spacetime symmetry. Other interpretations of the second copy of the small $`N=4`$ superconformal symmetry are equally inconvenient.

There is another puzzling feature of the standard world-sheet free field analysis of the AdS/CFT correspondence in case of the manifold $``$. Two $`U(1)`$ currents are available on the spacetime boundary which can be used to generate the $`SU(2)`$ Kac-Moody symmetry required to generate the small $`N=4`$ superconformal symmetry. There is an inbuilt asymmetry in the choice of $`U(1)`$ currents because only one of them is chosen by internal structure. There should be a natural explanation of this observation.

These problems are addressed in this note. It turns out that all of these problems are related to each other. A closer look at the structure of the background manifold and the field content of the theory leads to their resolution. It is convenient to begin with the free field analysis of the CFT of long string in the context of D1/D5 system or rather its S-dual NS1/NS5. Eventually one gets a single copy of the midlle rather than two copies of the small $`N=4`$ superconformal algebra. We argue that the standard analysis using world-sheet free field approach to strings propagating on the manifold $``$ should lead to the same conclusion. We also discuss as to how this aspect has remained undetected.

Rest of this papers is organised as follows. In Section 2 we study the CFT of the long string on the manifold $``$ using the free field analysis in the context of D1/D5 system. Comments on the usual world-sheet free field analysis are contained in Section 3. We end this paper with a discussion in Section 4.

## 2 CFT of the long string

In reference , apart from other things, the D1/D5 system, constructed from branes in $`R^6\times T^4`$, was studied. If the numbers of D1 and D5 branes are $`Q_1`$ and $`Q_5`$ respectively then for large value of $`Q_1`$ the D1/D5 system is described by a conformal field theory on the boundary of $`AdS_3\times S^3`$. This is the conformal field theory of the large string. The free field realization of the corresponding S-dual theory, the NS1/NS5 system, was obtained in above reference. We start with a review of these results and then take a closer look at the symmetry generated by the free fields corresponding to the $`T^4`$ part of $``$.

Expression for the generators of this conformal theory are given below.

$`T`$ $`=`$ $`{\displaystyle \frac{1}{2}}S^\mu S^\mu {\displaystyle \frac{j^aj^a}{Q_5}}{\displaystyle \frac{1}{2}}\varphi \varphi +{\displaystyle \frac{Q_51}{\sqrt{2Q_5}}}^2\varphi `$
$`G^\mu `$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{2}}}\varphi S^\mu {\displaystyle \frac{2}{\sqrt{Q_5}}}\eta _{\mu \nu }^aj^aS^\nu +{\displaystyle \frac{1}{6\sqrt{Q_5}}}ϵ_{\mu \nu \rho \sigma }S^\nu S^\rho S^\sigma {\displaystyle \frac{Q_51}{\sqrt{Q_5}}}S^\mu `$
$`J^a`$ $`=`$ $`j^a+{\displaystyle \frac{1}{2}}\eta _{\mu \nu }^aS^\mu S^\nu .`$ (1)
Here the indices $`\mu ,\nu ,\mathrm{}`$ take four values from $`0`$ to $`3`$ and $`a,b,\mathrm{}`$ take three values from $`1`$ to $`3`$. These operators satisfy the following OPEs of the small $`N=4`$ superconformal algebra with $`c=6(Q_51)`$

$`G^\mu (z)G^\nu (w)`$ $``$ $`{\displaystyle \frac{2\delta ^{\mu \nu }(Q_51)}{(zw)^3}}{\displaystyle \frac{4\eta _{\mu \nu }^aJ^a}{(zw)^2}}+{\displaystyle \frac{\left(\delta ^{\mu \nu }T2\eta _{\mu \nu }^aJ^a\right)}{zw}}`$
$`J^a(z)J^b(w)`$ $``$ $`{\displaystyle \frac{\delta ^{ab}(Q_51)/2}{(zw)^2}}+{\displaystyle \frac{ϵ^{abc}J^c}{zw}}`$
$`T(z)J^a(w)`$ $``$ $`{\displaystyle \frac{J^a}{(zw)^2}}+{\displaystyle \frac{J^a}{zw}},J^a(z)G^\mu (w){\displaystyle \frac{\eta _{\mu \nu }^a}{zw}}G^\nu `$
$`T(z)T(w)`$ $``$ $`{\displaystyle \frac{3(Q_51)}{(zw)^4}}+{\displaystyle \frac{2T}{(zw)^2}}+{\displaystyle \frac{T}{zw}}`$
$`T(z)G^\mu (w)`$ $``$ $`{\displaystyle \frac{\frac{3}{2}G^\mu }{(zw)^2}}+{\displaystyle \frac{G^\mu }{(zw)}}`$ (2)
where ’t Hooft $`\eta `$ and $`\overline{\eta }`$ symbols are defined as

$`\eta _{\mu \nu }^a`$ $`=`$ $`\alpha _{\mu \nu }^{+a}={\displaystyle \frac{1}{2}}(\delta _{a\mu }\delta _{0\nu }\delta _{a\nu }\delta _{0\mu }+ϵ_{a\mu \nu }),`$
$`\overline{\eta }_{\mu \nu }^a`$ $`=`$ $`\alpha _{\mu \nu }^a={\displaystyle \frac{1}{2}}(\delta _{a\nu }\delta _{0\mu }\delta _{a\mu }\delta _{0\nu }+ϵ_{a\mu \nu }).`$ (3)
OPEs (2) can be verified using the two point functions

$`S^\mu (z)S^\nu (w)`$ $``$ $`{\displaystyle \frac{\delta ^{\mu \nu }}{zw}},\varphi (z)\varphi (w){\displaystyle \frac{1}{(zw)^2}}`$
$`j^a(z)j^b(w)`$ $``$ $`{\displaystyle \frac{\delta ^{ab}(Q_52)/2}{(zw)^2}}+{\displaystyle \frac{ϵ^{abc}j^c}{zw}}.`$ (4)
Apart from this symmetry one may construct one more set of generators realizing another small $`N=4`$ superconformal symmetry using the free fields corresponding to the $`T^4`$ part of the manifold. This realization will have a central charge $`c=6`$. This takes the total of the central charge to $`6Q_5`$.

A convenient path to proceed further is to write down the generators of the small $`N=4`$ corresponding to $`T^4`$ part of the manifold. Since we require $`c=6`$ therefore putting $`Q_5=2`$ in (1) will give us one possible realization. Let us denote the corresponding “free” fields by the symbols $`\phi `$, $`\stackrel{~}{j}^a`$ and $`\stackrel{~}{S}^\mu `$. Using these fields and $`Q_5`$ put equal to 2 one gets the following expressions for the generators.

$`\stackrel{~}{T}`$ $`=`$ $`{\displaystyle \frac{1}{2}}\stackrel{~}{S}^\mu \stackrel{~}{S}^\mu {\displaystyle \frac{1}{2}}\stackrel{~}{j}^a\stackrel{~}{j}^a{\displaystyle \frac{1}{2}}\phi \phi +{\displaystyle \frac{1}{2}}^2\phi `$
$`\stackrel{~}{G}^\mu `$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{2}}}\phi \stackrel{~}{S}^\mu \sqrt{2}\eta _{\mu \nu }^a\stackrel{~}{j}^a\stackrel{~}{S}^\nu {\displaystyle \frac{1}{6\sqrt{2}}}ϵ_{\mu \nu \rho \sigma }\stackrel{~}{S}^\nu \stackrel{~}{S}^\rho \stackrel{~}{S}^\sigma {\displaystyle \frac{1}{\sqrt{2}}}\stackrel{~}{S}^\mu `$
$`\stackrel{~}{J}^a`$ $`=`$ $`\stackrel{~}{j}^a+{\displaystyle \frac{1}{2}}\eta _{\mu \nu }^a\stackrel{~}{S}^\mu \stackrel{~}{S}^\nu `$ (5)
The two point functions for the new fields are

$`\stackrel{~}{S}^\mu (z)\stackrel{~}{S}^\nu (w)`$ $``$ $`{\displaystyle \frac{\delta ^{\mu \nu }}{zw}},\phi (z)\phi (w){\displaystyle \frac{1}{(zw)^2}}`$
$`\stackrel{~}{j}^a(z)\stackrel{~}{j}^b(w)`$ $``$ $`{\displaystyle \frac{ϵ^{abc}j^c}{zw}}.`$ (6)
Though the operators (5) obey the small $`N=4`$ superconformal algebra with central charge $`\stackrel{~}{c}=6`$ but there are some serious shortcomings in this symmetry. First of all the algebra so generated has an $`SU(2)`$ Kac-Moody symmetry. This is expected for the internal structure of the $`N=4`$ symmetry but not acceptable because $`T^4`$ does not have an $`SU(2)`$ isometry. Even if we devise a way of avoiding this problem then the $`U(1)^4`$ affine symmetry expected for the present manifold $`T^4`$ is missing. Boson $`\phi `$ is anomalous and we do not have even a single independent $`U(1)`$ affine symmetry apart from the one occurring as the Cartan subalgebra of $`SU(2)`$. Another awkward feature is that the level of the $`SU(2)`$ currents $`\stackrel{~}{j}^a`$ is zero.

First one of these problems, that is, the existence of an extra $`SU(2)`$ is an indication that the algebra generated by the generators (5) does not have an independent existence. The fields occurring in eqn.(5) must be assimilated in the over all symmetry algebra. We shall do so in a shortwhile.

Two things have to be done to to solve the second problem. First of all we must find a realization in which the boson $`\phi `$ is not anomalous so that it can give us a $`U(1)`$ current. Secondly we should drop the classical currents $`\stackrel{~}{j}^a`$ which are not serving very useful purpose here. In there place we must introduce three more free bosons $`\phi ^a`$ to get three other $`U(1)`$ currents. Thus we will have four free bosons $`\phi ^\mu `$, such that $`\phi =\phi ^0`$, and four free fermios $`\stackrel{~}{S}^\mu `$ which we must use to get a free field realization of the small algebra with central charge 6. Such a realization is easy to write is is already known. Expressions of the generators in this realization are given below.

$`\stackrel{ˇ}{T}`$ $`=`$ $`{\displaystyle \frac{1}{2}}\stackrel{~}{S}^\mu \stackrel{~}{S}^\mu {\displaystyle \frac{1}{2}}\phi ^\mu \phi ^\mu `$
$`\stackrel{ˇ}{G}^\mu `$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{2}}}\phi \stackrel{~}{S}^\mu \sqrt{2}\eta _{\mu \nu }^a\phi ^a\stackrel{~}{S}^\nu `$
$`\stackrel{ˇ}{J}^a`$ $`=`$ $`{\displaystyle \frac{1}{2}}\eta _{\mu \nu }^a\stackrel{~}{S}^\mu \stackrel{~}{S}^\nu .`$ (7)
These generators realize a small $`N=4`$ superconformal symmetry with central charge 6. In addition to that there are four $`U(1)`$ currents given by $`U^\mu \phi ^\mu `$, all non-anomalous. That is not all. A comparison with eqn.(16) of reference  reveals that eqs.(7) give a realization of the middle $`N=4`$ superconformal algebra, a symmetry more stringent than small one-. This, of course, does not mean that we have a middle superconformal symmetry on $`T^4`$. This is because this realization too has an $`SU(2)`$ Kac-Moody symmetry while there is no $`SU(2)`$ isometry on $`T^4`$. (Of course this argument will apply only if the naive expectation that the all the Kac-Moody symmetries on the AdS boundary should come from an isometry. In this connection one should remember that AdS3 part leads to the infinite Virasoro symmetry on the boundary of the spacetime.)

The complete spacetime superconformal symmetry on $``$ will be a suitable combination of the generators (1) and (7). In this combination only the $`SU(2)`$ affine symmetry of (1) and $`U(1)^4`$ of (7) should be present not the $`SU(2)`$ of (7). In other words our problem is reduced to the following one. We have a set of field $`\varphi `$, $`\phi ^\mu `$, $`S^\mu `$, $`\stackrel{~}{S}^\mu `$ and $`SU(2)`$ currents $`j^a`$. Using them we have to write a free field realization which must have at least small $`N=4`$ superconformal symmetry, an $`SU(2)`$ current algebra and four $`U(1)`$ symmetries. Answer to this problem is already known. These conditions lead to a realization of the middle $`N=4`$ superconformal algebra. This is given in eqn.(23) of ref.. After some rescalings and suitable redefinitions this realization can be written as follows.

$`\widehat{T}(z)`$ $`=`$ $`{\displaystyle \frac{1}{2}}(\varphi )^2{\displaystyle \frac{Q_51}{\sqrt{2Q_5}}}^2\varphi {\displaystyle \frac{1}{Q_5}}j^aj^a{\displaystyle \frac{1}{2}}\phi ^\mu \phi ^\mu `$
$`{\displaystyle \frac{1}{2}}S^\mu S^\mu {\displaystyle \frac{1}{2}}\stackrel{~}{S}^\mu \stackrel{~}{S}^\mu ,`$
$`\widehat{U}^\mu (z)`$ $`=`$ $`\phi ^\mu (z),\widehat{Q}^\mu (z)={\displaystyle \frac{1}{\sqrt{2}}}\stackrel{~}{S}^\mu (z),`$
$`\widehat{J}^1(z)`$ $`=`$ $`j^1{\displaystyle \frac{1}{2}}S^0S^1+{\displaystyle \frac{1}{2}}S^2S^3{\displaystyle \frac{1}{2}}\stackrel{~}{S}^0\stackrel{~}{S}^1+{\displaystyle \frac{1}{2}}\stackrel{~}{S}^2\stackrel{~}{S}^3,\mathrm{cyclic}\mathrm{for}\widehat{J}^{2,3},`$
$`\widehat{G}^0(z)`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{2}}}\varphi S^0{\displaystyle \frac{Q_51}{\sqrt{Q_5}}}S^0+{\displaystyle \frac{1}{\sqrt{2}}}\phi ^\mu \stackrel{~}{S}^\mu `$
$`+{\displaystyle \frac{1}{\sqrt{Q_5}}}(j^aS^a+S^1S^2S^3),`$
$`\widehat{G}^1(z)`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{2}}}\varphi S^1{\displaystyle \frac{Q_51}{\sqrt{Q_5}}}S^1+{\displaystyle \frac{1}{\sqrt{2}}}\phi \stackrel{~}{S}^1`$ (8)
$`+{\displaystyle \frac{1}{\sqrt{Q_5}}}(j^1S^0+j^2S^3j^3S^2S^0S^2S^3)`$
$`+{\displaystyle \frac{1}{\sqrt{2}}}(\phi ^1\stackrel{~}{S}^0+\phi ^2\stackrel{~}{S}^3\phi ^3\stackrel{~}{S}^2).`$
with cyclic expressions for $`\widehat{G}^2(z)`$ and $`\widehat{G}^3(z)`$. These operators satisfy the OPEs of the middle $`N=4`$ superconformal algebra. These OPEs include all the ones in eqn.(2) with $`T`$, $`G`$, $`J^a`$ and $`Q_51`$ replaced by $`\widehat{T}`$, $`\widehat{G}`$, $`\widehat{J}^a`$ and $`Q_5`$ respectively. Additional OPEs are given below.

$`\widehat{T}(z)\widehat{U}^\mu (w)`$ $`=`$ $`{\displaystyle \frac{\widehat{U}^\mu }{(zw)^2}}+{\displaystyle \frac{\widehat{U}^\mu }{zw}},`$
$`\widehat{T}(z)\widehat{Q}^\mu (w)`$ $`=`$ $`{\displaystyle \frac{\widehat{Q}^\mu /2}{(zw)^2}}+{\displaystyle \frac{\widehat{Q}^\mu }{zw}},`$
$`\widehat{U}^a(z)\widehat{G}^\mu (w)`$ $`=`$ $`{\displaystyle \frac{\eta _{\mu \nu }^a\widehat{Q}^\nu }{(zw)^2}},\widehat{U}^\mu (z)\widehat{U}^\nu (w)={\displaystyle \frac{\delta ^{\mu \nu }}{(zw)^2}},`$
$`\widehat{J}^a(z)\widehat{U}^\mu (w)`$ $`=`$ $`0=\widehat{U}^\mu (z)\widehat{Q}^\nu ,\widehat{U}(z)\widehat{G}^\mu (w)={\displaystyle \frac{\widehat{Q}^\mu }{(zw)^2}},`$
$`\widehat{Q}^\mu (z)\widehat{G}^\nu (w)`$ $`=`$ $`{\displaystyle \frac{\eta _{\mu \nu }^a\widehat{U}^a\delta ^{\mu \nu }\widehat{U}/2}{zw}},`$
$`\widehat{J}^a(z)\widehat{Q}^\mu (w)`$ $`=`$ $`{\displaystyle \frac{\eta _{\mu \nu }^a\widehat{Q}^\nu }{zw}},\widehat{Q}^\mu (z)\widehat{Q}^\nu (w)={\displaystyle \frac{\delta ^{\mu \nu }/2}{zw}}.`$ (9)
Here $`\widehat{U}(z)=\widehat{U}^0(z)`$ and the central charge of the realization is $`\widehat{c}=6Q_5`$.

Thus with this analysis we conclude that for the manifold $``$ the D1/D5 system should be described by a middle rather than the small $`N=4`$ superconformal symmetry. Particularly we need not think of the symmetry to be consisting of two small $`N=4`$ parts corresponding to $`AdS_3\times S^3`$ and $`T^4`$ factors.

## 3 Comments on the world-sheet analysis of superstrings on $``$

It is well known that superstring propagating on $`𝒩`$ lead to the large $`N=4`$ superconformal symmetry. In the usual world-sheet analysis this was shown in . Another well known fact is that Inönü-Wigner contraction of the large $`N=4`$ superconformal symmetry leads to the middle one. In the corresponding limit on the group manifold we go from $`𝒩`$ to $``$. If we do a straightforward extrapolation of the results of the analysis in the last section we again reach the same conclusion. But the direct construction of the symmetry on the boundary of the spacetime in case of the superstrings on $``$ have so far lead to the small $`N=4`$ superconformal structure only. How did we miss the middle $`N=`$ superconformal structure? Then there is the serious problem of interpreting the results of the standard world-sheet approach to spacetime supersymmetry described in the Appendix B of reference .

These two problems are complementary to each other. If we assume that the actual spacetime superconformal symmetry of the superstrings on $``$ is the middle one then the second problem has a natural solution. In this section we take the first one and deal with the second one in the next section.

To answer the first problem raised above we start with the following observation. The usual world-sheet analysis of strings on $`AdS_3`$ manifolds gives us most easily the global part of the spacetime superconformal symmetry. Some of the (anti-) commutators of this algebra are

$`[L_m,L_n]`$ $`=`$ $`(mn)L_{m+n},[L_m,\mathrm{\Phi }_n]=[(d_\mathrm{\Phi }1)mn]\mathrm{\Phi }_{m+n},`$
$`\mathrm{\Phi }_n\{G_n^\mu ,A_n^{\pm a},U_n,Q_n^\mu \},d_\mathrm{\Phi }\{3/2,1,1,1/2\},`$
$`\{G_r^\mu ,G_s^\nu \}`$ $`=`$ $`\delta ^{\mu \nu }L_{r+s}+2(rs)[\gamma \alpha _{\mu \nu }^{+a}A_{r+s}^{+a}+(1\gamma )\alpha _{\mu \nu }^aA_{r+s}^a],`$
$`[A_0^{\pm a},G_r^\mu ]`$ $`=`$ $`\alpha _{\mu \nu }^{\pm a}G_r^\nu ,[A_0^{\pm a},A_0^{\pm b}]=ϵ^{abc}A_0^{\pm c},[A_0^a,A_0^{+b}]=0,`$
$`[U_0,G_r^\mu ]`$ $`=`$ $`0,[U_0,A_0^{\pm a}]=0,[U_0,U_0]=0`$ (10)
and the rest of them are

$`\{Q_r^\mu ,G_s^\nu \}`$ $`=`$ $`\alpha _{\mu \nu }^{+a}A_{r+s}^{+a}\alpha _{\mu \nu }^aA_{r+s}^a+(\delta ^{\mu \nu }/2)U_{r+s},`$
$`[A_0^{\pm a},Q_r^\mu ]`$ $`=`$ $`\alpha _{\mu \nu }^{\pm a}Q_r^\nu ,[U_0,Q_r^\mu ]=0,`$
$`\{Q_r^\mu ,Q_s^\nu \}`$ $`=`$ $`{\displaystyle \frac{c}{12\gamma (1\gamma )}}\delta ^{\mu \nu }\delta _{r+s,0},`$ (11)
where $`A^{\pm a}`$ are the two $`SU(2)`$ currents and $`\gamma `$ is a parameter related to the levels of the to $`SU(2)`$ algebras.

The standard analysis on the world-sheet takes us to the (anti-) commutators (10). At the same time this part misses the (anti-) commutators crucial for the middle $`N=4`$ structure when one goes from the manifold $`𝒩`$ to $``$. Particularly dimension half fermionic generators are completely missing from eqn.(10). Thus contraction of (10) will easily lead to the small $`N=4`$ algebra but will not know about the remaining structure relevant for the middle algebra. The small algebra is a subalgebra of the middle one and looking at it will not lead to the larger algebra. Thus to get the complete and real symmetry of the theory one has to explore beyond the small algebra. One way to remedy the situation is to start with the full $`N=4`$ superconformal algebra rather than the partial set (10) of the (anti-) commutators. Then the middle $`N=4`$ superconformal algebra is obtained by an Inönü-Wigner contraction . At present this strategy can be implemented for the Wakimoto type of realization.

## 4 Discussion

A natural conclusion of the observations made in the earlier Sections is that the spacetime symmetry for the superstrings moving on the manifold $``$ and the conformal field theory of the related D1/D5 should be based on the middle $`N=4`$ superconformal algebra. This is relevant in its own right because the $`T^4`$ part of the manifold should play its role in deciding the symmtery structure. In addition to that it should lead to a solution of the problems encountered in the standard world-sheet analysis of superstrings on $``$.

Doubling of the spacetime superconformal symmetry disappears if the generators of one of the copies of the symmetry are rehashed to enlarge the other copy to the level of middle algebra. Number counting is certainly in favour of this proposal. The small algebra has eight generators while the middle one has sixteen of them. Out of the eight spin fields in the Green-Schwarz analysis four should lead to the four supercharges and four to the other four fermionic dimension half generators. (Same thing should happen even in the case of the superstrings moving on $`𝒩`$ regarding the expressions for the dimension half generators.) The problem of asymmetry in selection of the $`U(1)`$ current, mentioned in the Introduction, also has a natural explanation. The $`U(1)`$ not required for the extension to $`SU(2)`$ level is one of the four $`U(1)`$ currents required for the middle algebra. Question of chirality mixing does not arise at all.

An open problem in this regard is the explicit construction of the generators relevant for the middle structure in the same way as it has been done for the other generators in the old fashioned world-sheet analysis. Problem for the D1/D5 system was easy because things really came down to the level of simple free field theories if we use the approach pioneered in reference . For the superstrings on $``$ or $`𝒩`$ the problem is compounded by the difficulty in the construction of the dimension half generators using the spin fields. It will be more illuminating if one can find a technique to promote the spin fields to the level of free fields on the AdS3 boundary parallel to the approach in case of D1/D5 system. It certainly will be more transparent than the standard procedure of bosonosing the spin fields and then constructing fermionic operators out of the bosons thus obtained.

Next step in this work will be to analyze the spectrum of the superstrings moving on $``$ in the light of the symmetry described above. Even before that one should study the representations of the middle $`N=4`$ superconformal symmetry itself. We hope to return to these issues in future.

Acknowledgements. I am thankful to Profs. S.K. Singh and Hashim Rizvi for encouragement, Dr. Sudhakar Panda for reading the manuscript and Prof. H.S. Mani for hospitality at the Mehta Research Institute, Allahabad where part of this work was completed.


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# Parallel tempering and decorrelation of topological charge in full QCD

## 1 Introduction

Decorrelation of the topological charge in Hybrid Monte Carlo (HMC) simulations of QCD with dynamical fermions is a long standing problem. For staggered fermions an insufficient tunneling rate of the topological charge $`Q`$ has been observed . For Wilson fermions the tunneling rate has been reported to be adequate in many cases . However, since the comparison is somewhat subtle, the reason for this could also be that one is not as far in the critical region as with staggered fermions. In any case for Wilson fermions on large lattices and for large values of $`\kappa `$ near the chiral limit the distribution of $`Q`$ is not symmetric even after more than 3000 trajectories (see e.g. Figure 1 of ).

While many observables appear not sensitive to topology there are clearly ones for which proper account of topological sectors is important. In fact, it has been observed that the $`\eta ^{}`$ correlator is definitely $`Q`$ dependent . Thus it is quite important to look for simulation methods that produce good distributions of $`Q`$.

Generally one wants to penetrate as deeply as possible into the critical region. This, however, is limited by the increasing autocorrelation times. Thus better decorrelation is also desirable with respect to this goal. The topological charge appears to be a good touchstone of the improvements achieved by new methods.

The method of *simulated* tempering has been proposed in  where the inverse temperature has been made a dynamical variable in the simulations. The principle is, however, much more general in the sense that any parameter in the action can be made dynamical. The mechanism behind the better decorrelation of the simulation process is that in place of suppressed tunneling an easy detour through parameter space with little suppression is opened.

In fact, considerable improvements have been obtained by simulated tempering with a dynamical number of the degrees of freedom in the Potts-Model , with a dynamical inverse temperature for spin glass  and with a dynamical monopole coupling in U(1) lattice theory . An investigation with a dynamical mass of staggered fermions in full QCD  has indicated a potential gain at smaller masses. Simulated tempering requires the determination of a weight function in the generalized action. Thus developing efficient methods  for obtaining the weight function has been a crucial issue.

A major progess was the proposal of the *parallel* tempering method , in which no weight function needs to be determined. This has allowed large improvements in the case of spin glass . In QCD also improvements have been obtained with staggered fermions . On the other hand, in simulations of QCD with O($`a`$)-improved Wilson fermions  no gain has been found. However, the use of only two ensembles in this study did not take advantage of the main idea of the method.

In the present paper parallel tempering is used in conjunction with HMC to simulate QCD with (standard) Wilson fermions. To study the performance of the tempering method we have recorded the time series of the topological charge. In previous work we have done this on an $`8^4`$ lattice  where already a considerable increase of the transitions of the topological charge was observed. However, the effect of enlarging the lattice size remained a major question. Furthermore, the rather narrow distribution of the topological charge for this lattice size prevented us from resolving more details. Therefore, investigations on $`10^4`$ and $`12^4`$ lattices are done here.

## 2 Parallel tempering

In standard Monte Carlo simulations one deals with one parameter set $`\lambda `$ and generates a sequence of configurations $`C`$. The set $`\lambda `$ includes $`\beta `$, $`\kappa `$ and as technical parameters the leapfrog time step and the number of time steps per trajectory. $`C`$ comprises the gauge field and the pseudo fermion field.

In the parallel tempering approach  one simulates $`N`$ ensembles $`(\lambda _i;C_i),i=1,\mathrm{},N`$ in a single combined run. The whole run represents one bigger ensemble in an enlarged configurations space stratified (with respect to $`\lambda `$) into the ensembles above. Two steps alternate: (a) update of $`N`$ configurations in the standard way, (b) exchange of configurations by swapping pairs. Swapping of a pair of configurations means

$$((\lambda _i;C_i),(\lambda _j;C_j))\{\begin{array}{cc}((\lambda _i;C_j),(\lambda _j;C_i)),\hfill & \text{if accepted}\hfill \\ ((\lambda _i;C_i),(\lambda _j;C_j)),\hfill & \text{else}\hfill \end{array}$$
(1)
with the Metropolis acceptance condition

$$P_{\mathrm{swap}}(i,j)=\mathrm{min}(1,e^{\mathrm{\Delta }H}),$$
(2)
$$\mathrm{\Delta }H=H_{\lambda _i}(C_i)+H_{\lambda _j}(C_j)H_{\lambda _i}(C_j)H_{\lambda _j}(C_i)$$
(3)
where $`H`$ is the Hamiltonian of the HMC dynamics. Since after swapping due to detailed balance both ensembles remain in any case in equilibrium , the swapping sequence can be freely chosen. In order to achieve a high swap acceptance rate one will only try to swap $`(\beta ,\kappa )`$-pairs that are close together. If the chosen $`(\beta ,\kappa )`$-values lie on a curve in the $`(\beta ,\kappa )`$-plane there are three obvious choices for the swapping sequence of neighboring $`(\beta ,\kappa )`$-pairs. One can step through the curve in either direction or swap randomly. We have observed that it is advantageous to step along such a curve in the direction from high to low tunneling rates of $`Q`$.

## 3 Simulation details

Wilson fermions and the standard one-plaquette action for the gauge fields have been used. The HMC program applied the standard conjugate gradient inverter with even/odd preconditioning. The trajectory length was always 1. The time steps were adjusted to get acceptance rates of about 70%. In all cases 1000 trajectories were generated (plus 50–100 trajectories for thermalization).

$`Q`$ was measured using its naively discretized plaquette form after doing 50 cooling steps of Cabibbo-Marinari type. This method gives close to integer values which were rounded to the nearest integers.

Statistical errors were obtained by binning, i.e., the values given are the maximal errors calculated after blocking the data into bins of sizes $`10,20,50`$ and $`100`$.

## 4 Results

We have performed tempered runs using 6 and 7 ensembles, all at $`\beta =5.6`$ on $`10^4`$ and $`12^4`$ lattices, as well as standard HMC runs at fixed $`\kappa `$ values for comparison. Our ensembles cover the $`\kappa `$-range investigated by SESAM ($`\kappa =0.156,01565,0.157,0.1575`$) . In the run using 6 ensembles we studied the effect of extending the $`\kappa `$-range by adding lower values of $`\kappa `$, while in the run using 7 ensembles we have tested the efficiency of a denser spacing of the $`\kappa `$-values. Our $`\kappa `$-values are listed in Table 1.

Figures 1 and 2 show time series of $`Q`$ obtained on $`10^4`$ and $`12^4`$ lattices, respectively, for standard HMC and for tempered HMC with 6 and with 7 ensembles. One sees that tempering makes $`Q`$ fluctuating much stronger. Thus correlations between subsequent trajectories indeed decrease. Comparing the time series of $`Q`$ on $`10^4`$ and $`12^4`$ lattices, the increasing width of the topological-charge distribution is seen to lead to a richer pattern of transitions.

On the $`10^4`$ lattice, in addition to the tempered run with 7 ensembles with finer steps in $`\kappa `$ and the one with 6 ensembles which penetrates deeper into the uncritical region we also performed a tempered simulation which used only the four common $`\kappa `$-points of the latter ones. The results of this indicate that both of these modifications cause only moderate improvements, which suggests that optimizing range and distances one might do with fewer ensembles.

In principle an autocorrelation analysis would allow to quantitatively assess the improvement of decorrelating. However, such an analysis cannot be carried out with the given size of samples. Some quantitative account is neverless possible considering the mean absolute change of $`Q`$, called mobility in ,

$$M_Q=\frac{1}{N_{\mathrm{traj}}}\underset{i=1}{\overset{N_{\mathrm{traj}}}{}}\left|Q(i)Q(i1)\right|$$
(4)
and the HMC time between topological events $`T_Q`$ given by

$$1/T_Q=\frac{1}{N_{\mathrm{traj}}}\underset{i=1}{\overset{N_{\mathrm{traj}}}{}}\mathrm{min}(1,\left|Q(i)Q(i1)\right|).$$
(5)
While $`M_Q`$ measures the change in topological charge, $`T_Q`$ tells how often changes (without regard to their magnitude) occur. The difference between $`M_Q`$ and $`1/T_Q`$ increases with the width of the distributions of the topological charge.

The results obtained for $`M_Q`$ and $`1/T_Q`$ are given in Table 1. Comparing $`M_Q`$ for standard and tempered runs, gains by factors 2 to 5 are obvious. At larger $`\kappa `$ values the improvement in the tempered run with 7 ensembles is larger than in that with 6 ensembles. Thus using finer steps in $`\kappa `$ pays off more than including additional $`\kappa `$-values in the uncritical region. Comparing $`M_Q`$ and $`1/T_Q`$ a significant effect of the broader $`Q`$-distribution can be seen. As expected, this effect becomes stronger on the larger lattice. Generally one observes that both $`M_Q`$ and $`1/T_Q`$ increase with the lattice size.

The results obtained for $`Q`$ and for $`Q^2`$ are given in Table 2. The values for $`Q`$ are in general better localized at zero in case of the tempered runs. The results for $`Q^2`$ increase with lattice size, as is to be expected, and also for smaller $`\kappa `$. The errors of $`Q^2`$ are rather large for the standard run and for the tempered run with 6 ensembles while for the tempered one with 7 ensembles they are moderate. This again indicates that under the given conditions smaller spacing of $`\kappa `$ is more advantageous.

With respect to these errors one has to realize that within a tempering run the values found for $`Q^2`$ at different $`\kappa `$ are correlated. This phenomenon is well known from autocorrelation curves and mass determinations. To account for it in the fit to a corresponding function the full weight matrix is to be used. To obtain this matrix fortunately one can rely on the fact that higher than two-point cumulants vanish and thus express four-point correlations by their disconnected parts .

Since we do not intend to make a fit here it suffices to keep in mind that, while the errors account properly for the individual values, they do not tell about relative errors of neighboring values. In any case, better data from tempering, though correlated in $`\kappa `$, are to be preferred to poor ones from standard runs.

Concerning the magnitudes of $`Q^2`$ in Table 2, though errors are large, for the $`12^4`$ lattice some possible tendencies may be discussed. For large $`\kappa `$ the results of the tempered runs with 6 and with 7 ensembles agree and have larger values than the standard run. Since the latter, as is obvious from Figure 2, only occasionally escapes from the value $`Q=0`$ this can be understood. On the other hand, for smaller $`\kappa `$ the values obtained in the run with 7 ensembles are below those of the other runs. In that case in Figure 2 the curve of standard HMC is seen to travel also to larger $`|Q|`$, however, also to take quite some time to get back. A broadening of the distribution caused by this behavior explains the deviation. Because of less accuracy and decorrelation, the run with 6 ensembles in its behavior appears to be closer to the standard HMC case.

## 5 Swap acceptance rates

With regard to large scale simulations of QCD performance predictions are needed. One potential problem of the tempering method has been addressed in , namely the decrease of the swap acceptance rate $`A`$ with the lattice volume. There the relation

$$A=\text{erfc}\left(\frac{1}{2}\sqrt{\mathrm{\Delta }H}\right)$$
(6)
has been used which has been shown in  to hold for Metropolis-like algorithms. In , in simulations with 2 ensembles, the relation (6) has been found to hold for a large range of $`\mathrm{\Delta }H`$.

Our swap acceptance rates $`A`$ for the $`10^4`$ and $`12^4`$ lattices here and for the $`8^4`$ lattice in  are given in Table 3. To check the relation (6) we have determined $`y`$ in

$$A=\text{erfc}(y)$$
(7)
and have also listed the resulting quantities $`100y/L^2`$ and $`10y/L`$ for our $`L^4`$ lattices in Table 3 (the factors of 100 and 10 where introduced to obtain numbers of $`O(1)`$). For linear scaling of $`\mathrm{\Delta }H`$ with lattice volume by (6) one expects the quantity $`100y/L^2`$ to be constant. From Table 3 it is seen that this only holds for the case of 6 ensembles; for the case with 7 ensembles, instead, the quantity $`10y/L`$ gets constant. In this context it should be remembered that the data from 7 ensembles, i.e. from smaller $`\mathrm{\Delta }\kappa `$, are our more accurate ones.

With respect to the data on the $`8^4`$ some caution is necessary because in that case, at $`\beta =5.6`$ and $`0.15\kappa 0.16`$, the finite temperature phase transition  is crossed. This could influence the scaling behavior of $`\mathrm{\Delta }H`$. However, in Table 3 the $`8^4`$ data (within errors) fit into the trend of the other data. Thus, the small-volume phase transition does not affect our observation.

Clearly more ensembles will be needed on larger lattices if one wants to keep $`A`$ and the parameter range constant. However, firstly, as our example with 7 ensembles shows, for smaller $`\mathrm{\Delta }\kappa `$ one does better than is expected from naive scaling arguments. Secondly, an open question is how the decrease of $`A`$ and the slowing down of tunneling between topological sectors compete. Within this respect one can hope that the speed-up more than compensates the additional effort by taking more ensembles. Thirdly, since results at several parameter values are needed anyway, having more points with less statistics is essentially equivalent to fewer points with more statistics.

## 6 Discussion

We have observed that parallel tempering considerably enhances the tunneling between different sectors of the topological charge. This enhancement also indicates an improvement of decorrelation for other observables. The method is particularly economical when several parameter values have to be studied in order to analyse the physical dependence. These features make parallel tempering an attractive method for QCD simulations.

So far we have used equidistant parameter values. As known from simulated tempering  and from parallel tempering for spin glass  refinements using optimized distances are possible. In the present case such optimizations have been not practicable because of the amount of computer time which this would have needed. Similarly optimizing the parameter range, i.e. the penetration into the range with easy tunneling, has not been feasible. The economics of computer time enforces to defer such optimizations to the applications, i.e., “to learn on the job”.

In large-scale QCD simulations the performance on larger lattices is important. It has been seen here that definite predictions for this from smaller lattices are difficult. Nevertheless, for example, to make progress with the $`\eta ^{}`$ problem, one should just try parallel tempering. Where data at several parameter values are needed, nothing can be lost doing the respective simulations simultaneously and making the parameters dynamical.

On the other hand, there are, of course, other problems in QCD for which the method is attractive. Thus one might think of finite temperature studies, of phase structures with modified actions, or generally of questions where slowing down so far prevents from satisfactory solutions.

## Acknowledgements

The simulations were done on the CRAY T3E at Konrad-Zuse-Zentrum für Informationstechnik Berlin.


text:
# Graphical Representation of CP Violation Effects in Neutrinoless Double Beta Decay

## Abstract

We illustrate the graphical method that gives the constraints on the parameters appearing in the neutrino oscillation experiments and the neutrinoless double beta decay. This method is applicable in three and four generations. Though this method is valid for more general case, we examine explicitly the cases in which the $`CP`$ violating factors take $`\pm 1`$ or $`\pm i`$ in the neutrinoless double beta decay for illustrative clearance. We also discuss some mass matrix models which lead to the above $`CP`$ violating factors.

PACS number(s): 14.60.Pq, 11.30.Er, 23.40.Bw

From the recent neutrino oscillation experiments it becomes affirmative that neutrinos have masses. The present and near future experiments enter into the stage of precision test for masses and lepton mixing angles. In a series of papers we have discussed the relations among the parameters which appear in the neutrino oscillation experiments and in the neutrinoless double beta decay ($`(\beta \beta )_{0\nu }`$) experiments. The most recent experimental upper bound for the averaged mass $`m_\nu _{ee}`$ for Majorana neutrinos from $`(\beta \beta )_{0\nu }`$ is given by $`m_\nu _{ee}<0.2eV`$  . The next generation experiment GENIUS is anticipated to reach a considerably more stringent limit $`m_\nu _{ee}<0.010.001eV`$. In these situations the investigation of the $`CP`$ violation effects in the lepton sector has become more and more important. In the previous paper we proposed  the graphical method for obtaining the constraints on $`CP`$ violation phases from $`(\beta \beta )_{0\nu }`$ and neutrino oscillation experiments. This method enables us to grasp the geometrical relations among the parameters of masses, mixing angles, $`CP`$ phases etc. and obtain the constraints on them more easily than the analytical calculations . In this letter we apply this method to obtain the constraints on $`m_\nu _{ee}`$ for the given $`CP`$ phases. For illustrative purpose we consider the specific values of $`CP`$ phases which are partly supported by theoretical models . We also discuss some matrix models which lead to the above $`CP`$ phases.

The averaged mass $`m_\nu _{ee}`$ obtained from $`(\beta \beta )_{0\nu }`$ is given  by the absolute values of averaged complex masses for Majorana neutrinos as

$`m_\nu _{ee}`$ $`=`$ $`|M_{ee}|.`$ (1)
Here the averaged complex mass $`M_{ee}`$ is defined by

$`M_{ee}`$ $``$ $`{\displaystyle \underset{j=1}{\overset{3}{}}}U_{ej}^2m_j`$ (2)
$``$ $`|U_{e1}|^2m_1+|U_{e2}|^2e^{2i\beta }m_2+|U_{e3}|^2e^{2i(\rho \varphi )}m_3,`$ (3)
after suitable phase convention. The $`CP`$ violating effects are invoked in $`\beta `$ , $`\rho `$ and $`\varphi `$ appearing in $`U`$ . Here $`U_{aj}`$ is the Maki-Nakagawa-Sakata (MNS) left-handed lepton mixing matrix which combines the weak eigenstate neutrino ($`a=e,\mu `$ and $`\tau `$) to the mass eigenstate neutrino with mass $`m_j`$ ($`j`$=1,2 and 3). The $`U`$ takes the following form in the standard representation :

$$U=\left(\begin{array}{ccc}c_1c_3& s_1c_3e^{i\beta }& s_3e^{i(\rho \varphi )}\\ (s_1c_2c_1s_2s_3e^{i\varphi })e^{i\beta }& c_1c_2s_1s_2s_3e^{i\varphi }& s_2c_3e^{i(\rho \beta )}\\ (s_1s_2c_1c_2s_3e^{i\varphi })e^{i\rho }& (c_1s_2s_1c_2s_3e^{i\varphi })e^{i(\rho \beta )}& c_2c_3\end{array}\right).$$
(4)
Here $`c_j=\mathrm{cos}\theta _j`$, $`s_j=\mathrm{sin}\theta _j`$ ($`\theta _1=\theta _{12},\theta _2=\theta _{23},\theta _3=\theta _{31}`$). Note that three $`CP`$ violating phases, $`\beta `$ , $`\rho `$ and $`\varphi `$ appear in $`U`$ for Majorana neutrinos. .

Defining the relative $`CP`$ violating factors in $`M_{ee}`$ by

$$\eta _2e^{2i\beta },\eta _3e^{2i(\rho \varphi )}e^{2i\rho ^{}},$$
(5)
we have

$$M_{ee}=|U_{e1}|^2m_1+|U_{e2}|^2\eta _2m_2+|U_{e3}|^2\eta _3m_3$$
(6)
Let us review briefly the graphical representations  of the complex mass $`M_{ee}`$. We now rewrite the complex mass $`M_{ee}`$ as

$`M_{ee}`$ $`=`$ $`|U_{e1}|^2\stackrel{~}{m_1}+|U_{e2}|^2\stackrel{~}{m_2}+|U_{e3}|^2\stackrel{~}{m_3}`$ (7)
Here we have defined the complex masses $`\stackrel{~}{m_i}(i=1,2,3)`$ by

$`\stackrel{~}{m_1}`$ $``$ $`m_1,\stackrel{~}{m_2}\eta _2m_2=e^{2i\beta }m_2,`$ (8)
$`\stackrel{~}{m_3}`$ $``$ $`\eta _3m_3=e^{2i\rho ^{}}m_3,`$ (9)
The $`M_{ee}`$ is the ”averaged” complex mass of the masses $`\stackrel{~}{m_i}(i=1,2,3)`$ weighted by three mixing elements $`|U_{ej}|^2(j=1,2,3)`$ with the unitarity constraint $`_{j=1}^3|U_{ej}|^2=1`$. Therefore, the position of $`M_{ee}`$ in a complex mass plane is within the triangle formed by the three vertices $`\stackrel{~}{m_i}(i=1,2,3)`$ if the magnitudes of $`|U_{ej}|^2(j=1,2,3)`$ are unknown (Fig.1). This triangle is referred to as the complex-mass triangle. The three mixing elements $`|U_{ej}|^2(j=1,2,3)`$ indicate the division ratios for the three portions of each side of the triangle which are divided by the parallel lines to the side lines of the triangle passing through the $`M_{ee}.`$ (Fig.2). The $`CP`$ violating phases $`2\beta `$ and $`2\rho ^{}`$ represent the rotation angles of $`\stackrel{~}{m_2}`$ and $`\stackrel{~}{m_3}`$ around the origin, respectively. Since $`m_\nu _{ee}=|M_{ee}|`$, the present experimental upper bound on $`m_\nu _{ee}`$ (we denote it $`m_\nu _{max}`$.) indicates the maximum distance of the point $`M_{ee}`$ from the origin and forms the circle in the complex plane.

So far we have discussed in the scheme of the three flavour mixings. The sterile neutrino is not ruled out yet . We can easily incorporate the sterile neutrino in our formulation. $`M_{ee}`$ is written in this case as

$`M_{ee}`$ $`=`$ $`{\displaystyle \underset{j=1}{\overset{4}{}}}|U_{ej}|^2\stackrel{~}{m_j}=|U_{e1}|^2\stackrel{~}{m_1}+|U_{e2}|^2\stackrel{~}{m_2}`$ (11)
$`+(|U_{e3}|^2+|U_{e4}|^2){\displaystyle \frac{|U_{e3}|^2\stackrel{~}{m_3}+|U_{e4}|^2\stackrel{~}{m_4}}{|U_{e3}|^2+|U_{e4}|^2}}`$
$``$ $`|U_{e1}|^2\stackrel{~}{m_1}+|U_{e2}|^2\stackrel{~}{m_2}+|U_{e34}|^2\stackrel{~}{m_{34}}`$ (12)
and Fig.2 is modified as Fig.3.

We proceed to discuss the main theme to give the constraints on $`m_\nu _{ee}`$ , given $`\eta _i=\pm 1`$ or $`\pm i`$. We argue here in the three generations, though the arguments can be extended to the four generation case. We list up the constraints on $`m_\nu _{ee}`$ for the various combinations of given $`CP`$ violating factors $`\eta _i`$ and explain how our formulation works. (TABLE I)

We demonstrate the graphical method for $`\eta _2=i`$ and $`\eta _3=1`$ case. In this case Fig.1 becomes Fig.4. Here we impose the constraint on $`U_{e3}`$ from the oscillation experiments of CHOOZ and SuperKamiokande , $`|U_{e3}|^2<0.026`$. The shaded region is allowed. $`m_\nu _{ee}`$ is the distance from the origin to the shaded region. So the minimum and maximum of $`m_\nu _{ee}`$ is easily estimated from Fig.4. Obviously, the minimum is $`\overline{OA}`$. The maximum value depends on whether the line PQ crosses the horizontal axis at a point larger than $`m_2`$ or not. If $`\overline{OP}>m_2`$, the maximum is $`\overline{OP}`$. If $`\overline{OP}<m_2`$, the maximum becomes $`m_2`$.

Of course, our method is applicable for arbitrary phases. Using Figs.1 and 2, we can provide the constraints on the mixing elements $`|U_{ei}|`$ by changing the complex-mass triangle to the isosceles right triangle (Fig.5).

Next let us discuss a mass matrix model which gives the typical $`CP`$ violating phases demonstrated above. In order to see the meaning of $`\eta =\pm 1`$ or $`\pm i`$ clearly, we first discuss in two generations. We show that the following democratic type of complex mass matrix,

$`\left(\begin{array}{cc}M& M^{}\\ M^{}& M\end{array}\right)`$ (15)
gives the $`CP`$ violating factor $`\eta _2=i`$ . Here the matrix elements $`M^{}`$ is the complex conjugate of $`M`$. This matrix is diagonalized by a maximal mixing matrix and two mass eigen values remain to be independent free parameters as is shown

$`\left(\begin{array}{cc}\frac{1}{\sqrt{2}}& \frac{1}{\sqrt{2}}\\ \frac{1}{\sqrt{2}}& \frac{1}{\sqrt{2}}\end{array}\right)\left(\begin{array}{cc}M& M^{}\\ M^{}& M\end{array}\right)\left(\begin{array}{cc}\frac{1}{\sqrt{2}}& \frac{1}{\sqrt{2}}\\ \frac{1}{\sqrt{2}}& \frac{1}{\sqrt{2}}\end{array}\right)`$ (22)
$`=\left(\begin{array}{cc}m_1& 0\\ 0& im_2\end{array}\right),`$ (25)
where

$$m_12\text{Re}M,m_22\text{Im}M.$$
(26)
This argument is generalized to the three generations as follows. We consider a model in which the mass matrices for the charged leptons and the Majorana neutrinos, $`M_e`$ and $`M_\mu `$, are given by

$`M_e`$ $`=`$ $`\text{diag}(m_e,m_\mu ,m_\tau ),`$ (27)
$`M_\nu `$ $`=`$ $`\left(\begin{array}{ccc}c_3& 0& s_3\\ s_2s_3& c_2& s_2c_3\\ c_2s_3& s_2& c_2c_3\end{array}\right)`$ (38)
$`\times \left(\begin{array}{ccc}M& M^{}& 0\\ M^{}& M& 0\\ 0& 0& m_3\end{array}\right)\left(\begin{array}{ccc}c_3& 0& s_3\\ s_2s_3& c_2& s_2c_3\\ c_2s_3& s_2& c_2c_3\end{array}\right)^T.`$
Then, the mass matrix $`M_\nu `$ is diagonalized by an orthogonal matrix $`O_\nu `$ with a pure imaginary eigenvalue for the second generation neutrino as

$$O_\nu ^TM_\nu O_\nu =\left(\begin{array}{ccc}m_1& & \\ & im_2& \\ & & m_3\end{array}\right),$$
(39)
where

$$O_\nu =\left(\begin{array}{ccc}c_1c_3& s_1c_3& s_3\\ s_1c_2c_1s_2s_3& c_1c_2s_1s_2s_3& s_2c_3\\ s_1s_2c_1c_2s_3& c_1s_2s_1c_2s_3& c_2c_3\end{array}\right).$$
(40)
with the maximal mixing for $`\theta _1`$. Namely the assumption Eq.(38) leads to a pure imaginary eigenvalue $`im_2`$ and a maximal mixing $`c_1=s_1=\pi /4`$. Here $`m_1`$ and $`m_2`$ are defined in (26). The mass matrix is finally diagonalized with real diagonalized masses as

$$U_\nu ^TM_\nu U_\nu =\left(\begin{array}{ccc}m_1& & \\ & m_2& \\ & & m_3\end{array}\right),$$
(41)
where

$$U_\nu =O_\nu \left(\begin{array}{ccc}1& & \\ & e^{i\frac{\pi }{4}}& \\ & & 1\end{array}\right).$$
(42)
This mass matrix model corresponds to the case with $`\eta _2=i`$ and $`\eta _3=1`$ discussed before.

The work of K.M. is supported by the JSPS Research Fellowship, No.10421.


text:
# A First-Principles Theory of Bloch Walls in Ferromagnets

## I Introduction

Domains of different magnetic orientations spontaneously nucleate in all magnetic materials in order to minimize the magnetostatic energy (dipolar interaction) of the system. These domains are separated by domain or Bloch Walls where the magnetization is changing over, rapidly, from one orientation to an other. In this paper we shall develop a theoretical account of these transition regions in terms of mobile electrons and their spins, that is to say from first principles.

The understanding and control of the domain structure, magnetic morphology, is central to the effective use of magnetic materials in many technologies . Moreover, the nature, shape, and motion of Bloch Walls have always attracted fundamental scientific interest . Nevertheless, all the theoretical discussions so far, of the entire subject, have been strictly phenomenological. In the present paper we wish to lay the foundation of a first-principles approach to the problem.

To start with a tractable problem, henceforth, we shall focus on that of a single Bloch Wall. Note that whilst its width, $`\mathrm{}_{BW}101000`$ $`nm`$, much larger than the lattice spacing $`a`$, it is smallest of all the other length scales such as the sizes of the domains, $`11000`$ $`\mu m`$, magnetic texture, $`>0.1`$ $`mm`$, etc. in the problem. Thus, by deploying our first-principles methodology, designed to treat variations in properties on the length-scale $`a`$, to Bloch Wall problems, we are making the natural choice of crossing the smallest scale-gap first.

The established theory of Bloch Walls is a topic in micro-magnetics  and it is wholly phenomenological. It consists of the equations of Landau and Lifshitz  as generalized by Brown . For clarity and easy future reference, we summarize here the part of this theoretical framework relevant to our present concern. In short, the magnetization density is described by the vector field $`\stackrel{}{M}(\stackrel{}{r},t)`$, which evolves in time according to the Landau-Lifshitz equation,

$$\frac{\stackrel{}{M}}{t}=\frac{2\mu _\mathrm{B}}{\mathrm{}}\stackrel{}{M}\times \frac{\delta [\stackrel{}{M}]}{\delta \stackrel{}{M}}$$
(1)
where $`\mu _\mathrm{B}`$ is the Bohr magneton, $`\mathrm{}`$ is the Planck constant and $`[\stackrel{}{M}]`$ is a generalized free-energy functional of $`\stackrel{}{M}(\stackrel{}{r},t)`$. For our present purposes it will be sufficient to take the $`[\stackrel{}{M}]`$ to be given by the usual Ginzburg-Landau expansion,

$$=[\stackrel{}{M}]𝑑\stackrel{}{r}\left\{𝒜\underset{i=1}{\overset{3}{}}|M_i|^2+\underset{i,j=1}{\overset{3}{}}_{ij}M_iM_j+\mathrm{}\right\}$$
(2)
where $`i`$ and $`j`$ refer to Cartesian axes $`x,y`$ and $`z`$, and the coefficients $`𝒜`$, $`_{ij}`$ are material specific parameters which depend on such thermodynamic variables as temperature, $`T`$, and pressure, $`p`$. Evidently, the equilibrium magnetization, $`\stackrel{}{M}_{eq}`$, which minimizes $`[\stackrel{}{M}]`$ is a stationary solution of Eq. (1). The simplest Bloch Wall like solution of these equations follow from parameterizing the Cartesian components $`M_i`$ in terms of spherical coordinates $`\theta `$ and $`\varphi `$ (see Fig. 1.)

$$M_\mathrm{x}=M_0\mathrm{cos}\varphi \mathrm{sin}\theta ,M_\mathrm{y}=M_0\mathrm{sin}\varphi \mathrm{sin}\theta ,M_\mathrm{z}=M_0\mathrm{cos}\theta $$
(3)
where $`M_0`$ is a constant equal to the saturation magnetization, and stopping the expansion in Eq. (2) at the $`4^{th}`$ order. For a cubic system ($`_{ij}=\delta _{ij}`$) this means

$$(\theta ,\varphi )=\left(\alpha (\theta (\stackrel{}{r}))^2+\mathrm{sin}^2(\theta )(\varphi (\stackrel{}{r}))^2+\beta \mathrm{sin}^2\varphi (\stackrel{}{r})\mathrm{cos}^2\varphi (\stackrel{}{r})\right)𝑑\stackrel{}{r},$$
(4)
where the new coefficients are defined as $`\alpha =𝒜M_0^2`$ and $`\beta =M_0^4`$, respectively. Taking $`\theta =\frac{\pi }{2}`$ and $`\varphi `$ a function of the $`z`$ coordinate only, it can be readily shown  that, subject to the boundary conditions $`\varphi (\mathrm{})=0`$ and $`\varphi (\mathrm{})=\frac{\pi }{2}`$, the function

$$\varphi (z)=\mathrm{arctan}\mathrm{e}^{\sqrt{\frac{\beta }{\alpha }}\mathrm{z}}$$
(5)
minimizes $`(\theta ,\varphi )`$ in Eq. (4). In what follows we shall study this simple example of a 90o Bloch Wall from the point of view of mobile electron whose spin gives rise to such magnetic configuration.

Given the success and the general satisfaction with the established phenomenological theory outlined above one may, at this stage, protest that such microscopic considerations are not needed. To answer this objection we shall now pause briefly to argue the case to the contrary. In the interest of economy we present our arguments as a list of brief statements:

* Firstly, the phenomenological theory assumes that $`\stackrel{}{M}(z)`$ rotates as $`z`$ goes from $`\mathrm{}`$ to $`\mathrm{}`$ without a change in magnitude. A first-principles theory should tell us if and when this is true.
* Because, as yet, experiments can not tell us otherwise , the phenomenological theory accepts the form of $`\varphi (z)`$ in Eq. (5) as immutable. By contrast, the microscopic theory could discover situations (materials) where this is not so. The same thing can be said about deviations of $`\theta `$ from $`\frac{\pi }{2}`$ as a function of $`z`$ or, indeed, the $`xy`$ dependence of both $`\theta `$ and $`\varphi `$.
* Of course, first-principles calculations not only yield $`\stackrel{}{M}(\stackrel{}{r})`$ but also the changes in the electronic structure due to the deviation of $`\stackrel{}{M}(\stackrel{}{r})`$ from its saturation value, namely the presence of a Bloch Wall. In other words, they describe the electronic structure which supports, consistent with, a Bloch Wall. This novel information becomes available for the first time in the calculations we shall report.
* The change in the electronic states due to the presence of a Bloch Wall is, or can be viewed as a description of the electron–Bloch Wall interaction. Clearly, a study of this interaction will make an important contribution to understanding the widely observed magneto-transport phenomena associated with electrons scattering off Bloch Walls .
* Inevitably, a magnetic inhomogeneity will distort the underlying lattice and such distortions give rise to Bloch Wall–Bloch Wall interactions and pinning of Bloch Walls by lattice defects like impurities vacancies or grain boundaries . Although we do not deal with the appropriate generalization of our first-principles approach, we wish to stress that it can be readily adopted to address these issues and this possibility is an important part of the motivation for perusing it.

Finally, we comment on our choice of BCC iron as the host to the Bloch Wall in our calculations. As is well known the saturation magnetic moment per atom $`\mu _\mathrm{s}`$ at $`T=0`$ and the effective moment $`\mu _{\mathrm{eff}}`$ deduced from the Curie constants, measured at $`T>T_\mathrm{C}`$, for metallic ferromagnets are usually not the same. In fact, the deviation of $`\mu _\mathrm{s}`$/$`\mu _{\mathrm{eff}}`$ from 1 can be taken as a good measure of how independent the local magnetic moments are from their relative orientation. Since BCC iron is a famously good moment system, namely $`\mu _\mathrm{s}\mu _{\mathrm{eff}}`$, we expect the first-principles calculations to map optimally onto the phenomenological theory summarized by Eqs. (4) and (5). This is indeed what we find and we take this fact as a validation of our conceptual framework as well as our numerical procedures for implementing it. The prize to pay for having done this ’easy’ case is that the importance of all the novel features listed above (a.-e.) are minimized. Thus, if we disregard these interesting but small effects, our calculations reduce to a new, if complicated, way of computing the material dependent parameters, e.g. the spin-wave stiffness constant $`\alpha `$ and the anisotropy parameter $`\beta `$. As these are also available from other type of first-principles calculations , the comparison of our results with those of others in the field is a useful exercise in its own right.

In the next section we shall describe the first-principles theoretical framework, based on a relativistic, spin-polarized density functional theory, for our calculations.This is followed by a section describing the computational procedures. We shall present and discuss our results in Sec. 4., whereas in Sec. 5. we shall evaluate the progress we have been able to make and the prospects of the microscopic approach we have advocated.

## II A first-principles theory of Bloch Walls

A fully relativistic Density Functional Theory (DFT) , which includes the dipolar interaction between electrons, would, presumably, yield an inhomogeneous ground state with the domain structure determined by the size and shape of the sample. Clearly, the corresponding calculations are out of the question and we shall follow the logic of the phenomenological theory. Namely, we neglect the dipolar interaction and study a single Bloch Wall engendered by the constraint that the magnetization $`\stackrel{}{M}(\stackrel{}{r})`$ is oriented along two different easy axes at $`z\pm \mathrm{}`$. This problem is readily encompassed by the spin-polarized relativistic Density Functional Theory in the Local Density Approximation (LDA) as usually applied in solid-state physics . There are only two features of the way we shall proceed which deserve further general comment. Firstly, we note that we shall not be looking for a ground state, as usual, but a lowest energy state consistent with a constraint which prescribes a symmetry different from the ground state. Fortunately, as it is well known, DFT covers this eventuality . Secondly, we shall not attempt to address the vexing conceptual difficulties that arise in connection with imposing constraints while solving self-consistently the Kohn-Sham-Dirac equation of the theory , but in this preliminary exploration of the subject implement our strategy in the simplest possible way as outlined below.

There is no reason to doubt that the established phenomenological theory  in the introduction gets the essential physics of the Bloch Wall formation right. From the point of view of formulating a first-principles version of this theory it may be summarized as follows: the changing orientation of $`\stackrel{}{M}(z)`$, namely the variation of $`\varphi (z)`$ in Eq. (5), across the Bloch Wall implies an exchange energy cost which is lower the slower the variation, whereas the anisotropy energy favors a rapid change from one easy direction, $`\varphi =0`$, to the other, $`\varphi =\frac{\pi }{2}`$, and the width of the transition region of $`\varphi (z)`$ in Eq. (5), $`\mathrm{}_{\mathrm{BW}}=\pi \sqrt{\frac{\alpha }{\beta }}`$, is determined by the balance of these two tendencies. Indeed, we can bypass the solution of the Euler-Lagrange equation, which in the case of minimizing the free-energy $`(\theta ,\varphi )`$ in Eq. (4) is the famous Sine-Gordon equation whose solution is $`\varphi (z)`$ in Eq. (5), and take $`\varphi (z)`$ to be a simple function, $`\varphi _0(\frac{z}{L})`$, which goes from 0 to $`\frac{\pi }{2}`$ in a distance of $`L`$ and minimize the corresponding free-energy $`(L)`$ with respect to the width $`L`$. As can be readily shown, by substituting $`\varphi _0(\frac{z}{L})`$ into Eq. (4), for $`\theta =\frac{\pi }{2}`$

$$(L)=\alpha I_1\frac{1}{L}+\beta I_2L,$$
(6)
where

$$I_1=\varphi _0^{}(\xi )^2𝑑\xi \mathrm{and}I_2=\mathrm{sin}^2\varphi _0(\xi )\mathrm{cos}^2\varphi _0(\xi )𝑑\xi .$$
(7)
Clearly, the first term in Eq. (6), proportional to 1/$`L`$, is due to the exchange interaction measured by $`\alpha `$ and the second term, which is proportional to $`L`$ and the constant $`\beta `$, represents the contribution of the magneto-crystalline anisotropy energy for cubic systems. Furthermore, $`(L)`$ reaches its minimum at

$$L_{\mathrm{min}}\mathrm{}_{\mathrm{BW}}=\sqrt{\frac{\alpha I_1}{\beta I_2}}.$$
(8)
Given that $`I_1`$ and $`I_2`$ are simple dimensionless numbers which parameterize the profile $`\varphi _0(\frac{z}{L})`$, this result agrees well with the exact soliton solution for $`I_1/I_2\pi ^2`$.

Evidently, the above discussion suggests a rather straightforward strategy for first-principles calculations:

* Assume a profile $`\varphi _0(\frac{z}{L})`$.
* Carry out a density functional calculation for the magnetization $`\stackrel{}{M}(z)`$ constrained to follow the profile $`\varphi _0(\frac{z}{L})`$ and calculate the total energy or grand potential $`\mathrm{\Omega }(L)`$.
* Minimize $`\mathrm{\Omega }(L)`$ with respect to $`L`$.

For the profile we shall always take the particularly simple choice

$$\varphi _0(\xi )=\{\begin{array}{cc}0\hfill & \xi <0\hfill \\ \xi \pi /2\hfill & 0\xi 1\hfill \\ \pi /2\hfill & \xi 1\hfill \end{array}$$
(9)
which is compared to the soliton solution in Fig. 2. For this function $`I_1=\frac{\pi ^2}{4}`$ and $`I_2=\frac{1}{8}`$ and hence if $`\mathrm{\Omega }(L)`$ is given by Eq. (6)

$$\mathrm{\Omega }(L)=\frac{\pi ^2}{4}\alpha \frac{1}{L}+\frac{1}{8}\beta L,$$
(10)
which implies $`\mathrm{}_{\mathrm{BW}}=\sqrt{2}\pi \sqrt{\frac{\alpha }{\beta }}`$. Note that this Bloch Wall thickness is $`\sqrt{2}`$ times larger than that deduced from Eq. (5). Thus the Bloch Wall thickness is to some extent an ill-defined concept in the present ’prescribed profile’ approach to the problem. As will be clear presently, our calculated $`\mathrm{\Omega }(L)`$ can be fitted by the above functional form very accurately and hence it determines the coefficients $`\alpha `$ and $`\beta `$ from first principles.

For orientation we note that via the Landau-Lifshitz equation, Eq. (1), the free-energy functional given in Eq. (4) implies a spin-wave dispersion relation. In the long wave-length limit this yields

$$\omega _q=\frac{4\beta \mu _\mathrm{B}}{M_0}+\frac{4\alpha \mu _\mathrm{B}}{M_0}q^2,$$
(11)
thus, the spin-wave stiffness constant

$$D=\frac{4\alpha \mu _\mathrm{B}}{M_0},$$
(12)
and the usual cubic (fourth-order) anisotropy constant

$$K_4=\frac{a^3}{2}\beta .$$
(13)
As expected, in the presence of magneto-crystalline anisotropy the spin-wave spectrum is gaped.

Without any account of dipolar interactions, in non-relativistic quantum mechanics the orientation of the magnetization is independent from the crystal axis. As is clear from the above discussion, under this circumstance ($`\beta =0`$) there is no Bloch Wall of finite width. Thus, our calculation of $`\mathrm{\Omega }(L)`$ must include spin-orbit coupling which is the major source of magneto-crystalline anisotropy in transition metals . Rather than treating the spin-orbit interaction in perturbation theory, we use a fully relativistic spin-polarized Density Functional Theory .

The natural variable in the microscopic theory is the magnetization averaged over a unit cell

$$\stackrel{}{m}_i=_{V_i}d^3r\stackrel{}{m}(\stackrel{}{r}),$$
(14)
where $`V_i`$ is the volume of the $`i`$th unit cell. We may then define the local orientation $`\stackrel{}{e}_i`$ by

$$\stackrel{}{e}_i=\stackrel{}{m}_i/m_i,$$
(15)
where $`m_i`$ denotes the length of the vector $`\stackrel{}{m}_i`$. It is this effective local orientation that we wish to constrain to follow the discrete version of the profile in Eq. (9). Namely, we assume that $`\stackrel{}{e}_p`$ is the same within an atomic plane with position $`z_p`$ and take

$$\stackrel{}{e}_p=\mathrm{cos}\varphi _p\widehat{x}+\mathrm{sin}\varphi _p\widehat{y},$$
(16)
where for a 90o Bloch Wall, which is $`N`$ layer thick,

$$\varphi _p=p\frac{\pi }{2N}(p=1,\mathrm{},N).$$
(17)
Thus, we have to solve the Kohn-Sham-Dirac equation of DFT for the circumstance where the orientation of the magnetization, $`\varphi _p`$, is changing from layer to layer within a slab of $`N`$ atomic layers and is uniformally $`0`$ and $`\pi `$/2 to the left and right, respectively, of the slab as shown in Fig. 2. Evidently, the relativistic spin-polarized Screened-KKR method , which treats just such geometries, is ideal for tackling this problem. Fortunately, the code which implements this method scales linearly with $`N`$ and, as we shall demonstrate presently, can handle 400-500 layers with readily available computer power.

## III The computational method

We performed calculations proposed in the previous section by using the spin-polarized relativistic screened Korringa-Kohn-Rostoker (SPR-SKKR) method . Although the method is by now well-established (see also Refs. ), for completeness and since we also made developments specific to the Bloch Wall problem, we briefly outline our computational strategy. For an ensemble of individual scatterers the multiple scattering theory (MST) yields the one-electron Green function for an arbitrary complex energy $`z`$ and real space coordinates $`\stackrel{}{r}`$, $`\stackrel{}{r}^{}`$

$$𝒢(z;\stackrel{}{r},\stackrel{}{r}^{})=\underset{QQ^{}}{}Z_Q^n(z,\stackrel{}{r}_n)\tau _{QQ^{}}^{nm}(z)Z_Q^{}^m(z,\stackrel{}{r}_m^{})^{}$$
(18)
$$\delta _{nm}\underset{Q}{}\left\{J_Q^n(z,\stackrel{}{r}_n)Z_Q^n(z,\stackrel{}{r}_n^{})^{}\mathrm{\Theta }(r_nr_n^{})+Z_Q^n(z,\stackrel{}{r}_n)J_Q^n(z,\stackrel{}{r}_n^{})^{}\mathrm{\Theta }(r_n^{}r_n)\right\},$$

where $`n`$ and $`m`$ label two specific sites of position vectors $`\stackrel{}{R}_n`$ and $`\stackrel{}{R}_n^{}`$, while $`Q`$ and $`Q^{}`$ denote pairs of angular momentum quantum-numbers $`(\kappa ,\mu )`$ and $`(\kappa ^{},\mu ^{})`$, respectively. The functions $`Z_Q^n(z,\stackrel{}{r}_n)`$ and $`J_Q^n(z,\stackrel{}{r}_n)`$, regular and irregular at $`\stackrel{}{r}_n\stackrel{}{r}\stackrel{}{R}_n=0`$, respectively are properly normalized solutions of the Kohn-Sham-Dirac equation related to a single, finite-ranged potential well for which we now assume a spherically symmetric effective potential, $`V_n^{\mathrm{eff}}(r)`$, and effective field, $`B_n^{\mathrm{eff}}(r)`$, pointing along a local (positive) $`z`$ coordinate axis. In short,

$$\left(c\stackrel{}{\alpha }\stackrel{}{p}+(\beta I_4)mc^2+I_4V_n^{\mathrm{eff}}(r)+\beta \mathrm{\Sigma }_zB_n^{\mathrm{eff}}(r)zI_4\right)\left\{\begin{array}{c}Z_Q^n(z,\stackrel{}{r})\\ J_Q^n(z,\stackrel{}{r})\end{array}\right\}=0,$$
(19)
where

$$\stackrel{}{\alpha }=\left(\begin{array}{ccc}0& & \stackrel{}{\sigma }\\ \stackrel{}{\sigma }& & 0\end{array}\right)\beta =\left(\begin{array}{cc}I_2& 0\\ 0& I_2\end{array}\right)\mathrm{\Sigma }_z=\left(\begin{array}{cc}\sigma _z& 0\\ 0& \sigma _z\end{array}\right)I_4=\left(\begin{array}{cc}I_2& 0\\ 0& I_2\end{array}\right)$$

with the usual Pauli matrices $`\stackrel{}{\sigma }`$ and the two-dimensional unity matrix $`I_2`$. The numerical solution of the above equation with a corresponding expression for the so-called single-site t-matrix was originally given in Refs. . A particular feature resulting from the approach they used is that, although the t-matrix has necessarily off-diagonal elements, no coupling between different $`\mathrm{}`$ values is present.

We further simplify the problem by adopting the atomic sphere approximation (ASA) in which the volume of the sphere is taken equal to the volume of the corresponding Wigner-Seitz cell. Clearly, ASA deals with overlapping potentials which is, in strict sense, prohibited within the MST, however, mostly for inhomogeneous systems, this approach is widely used, since on one hand it gives a better description of the interstitial region than the muffin-tin approach, on the other hand it is conceptually much simpler than a full potential description. As implied above, our approach allows the orientation of the magnetization to vary from site to site as required in the case of a Bloch Wall where we keep the orientation to be constant within the atomic planes but let it rotate from layer to layer around the global $`z`$ direction. Therefore, in each layer there will be a rotation $`R`$, corresponding to $`\theta =\frac{\pi }{2}`$ and $`\varphi =\varphi _p`$ (see Eq. (17)), which relates the $`t`$-matrix in the local to that in the global coordinate system as follows

$$\underset{¯}{t}_{glob}(z)=\underset{¯}{D}(R)\underset{¯}{t}_{loc}(z)\underset{¯}{D}(R)^{},$$
(20)
where $`\underset{¯}{D}(R)`$ denotes a matrix containing, block-wise, the irreducible representations of $`R`$.

As the solution of the above single-site problem is relatively easy and universal in applications of MST, the evaluation of the scattering path operator (SPO), $`\tau _{QQ^{}}^{nm}(z)`$ in Eq. (18), is, essentially, the main difficulty in such calculations. The geometrical arrangement of the scatterers involved in the system is put, in MST, into the so-called structure constants, $`G_{QQ^{}}^{nm}(z)=G_{QQ^{}}(z;\stackrel{}{R}_n,\stackrel{}{R}_m)`$ ($`\underset{¯}{G}^{nm}(z)=\{G_{QQ^{}}^{nm}(z)\}`$), which for the relativistic case can be obtained by a transformation in terms of the Clebsh-Gordon coefficients from its non-relativistic counterpart (see e.g. Ref. ). By defining the corresponding matrices having both site and angular momentum indices

$$𝐭(z)=\{\underset{¯}{t}^n(z)\delta _{nm}\},𝐆(z)=\{\underset{¯}{G}^{nm}(z)\},𝝉(z)=\{\underset{¯}{\tau }^{nm}(z)\},$$

the SPO is given by the following matrix inversion

$$𝝉(z)=\left(𝐭(z)^1𝐆(z)\right)^1.$$
(21)
A particular problem arises from the fact that $`\underset{¯}{G}^{nm}(z)`$ is long-ranged, therefore, the inversion in Eq. (21) can not be directly performed. For a system with three-dimensional periodicity the problem can be exactly handled by making use of the lattice Fourier-transformation, which splits Eq. (21) into the corresponding $`\stackrel{}{k}`$-projections which has to be solved in angular momentum space only. The Bloch Wall problem we deal with exhibits, however, two-dimensional (2D) periodicity in the $`(x,y)`$ plane, while in the $`z`$ direction the translational symmetry is broken due to the variation of the orientation of the magnetization. Thus employing two-dimensional lattice Fourier-transforms

$$\underset{¯}{G}^{pq}(z;\stackrel{}{k}_{})=\underset{\stackrel{}{R}_{}}{}e^{ı\stackrel{}{k}_{}\stackrel{}{R}_{}}\underset{¯}{G}(z;\stackrel{}{C}_p+\stackrel{}{R}_{},\stackrel{}{C}_q),$$
(22)
where $`p`$ and $`q`$ denote atomic layers, generated by $`\stackrel{}{C}_p`$ and $`\stackrel{}{C}_q`$, respectively, $`\stackrel{}{R}_{}`$ are 2D lattice vectors and $`\stackrel{}{k}_{}`$ is a vector in the first 2D Brillouin-zone (BZ), and the new matrix notation in terms of layer indices

$$𝐭(z)=\{\underset{¯}{t}^p(z)\delta _{pq}\},𝐆(z;\stackrel{}{k}_{})=\{\underset{¯}{G}^{pq}(z;\stackrel{}{k}_{})\},𝝉(z;\stackrel{}{k}_{})=\{\underset{¯}{\tau }^{pq}(z;\stackrel{}{k}_{})\},$$

one can write

$$𝝉(z;\stackrel{}{k}_{})=\left(𝐭(z)^1𝐆(z;\stackrel{}{k}_{})\right)^1.$$
(23)
Evaluating the matrix inversion in Eq. (23) is still demanding since the structure constants involved are long-ranged as far as the interlayer distances are concerned. In order to render this problem tractable the concept of ’screening’ has been introduced in the middle of nineties . Without going into details, a canonical transformation of the t-matrices and the structure constants, which leaves the Green function invariant, in terms of repulsive scattering potentials makes it possible to reduce the spatial range of the effective structure constants. As this transformation is independent of the real scatterers in the system, it is very useful to perform self-consistent calculations, since it has to be performed for the structure constants only once at the beginning of calculation. In terms of the ’screened’ quantities Eq. (23) has exactly the same form. However, since $`\underset{¯}{G}^{pq}(z;\stackrel{}{k}_{})`$ is now well-localized, it can be truncated for $`|pq|>n`$ at a given $`n`$ ($`3`$ for FCC and BCC principal facets), which in turn implies a block-tridiagonal form for the matrix $`𝐆(z;\stackrel{}{k}_{})`$. This blocks are related to the so-called ’principal layers’ containing $`n`$ subsequent atomic layers. By splitting our system into left and right perfect semi-infinite subsystems, in each of them the scatterers are all identical (bulk), and into a central region, where the potentials as well as the orientation of the magnetization can vary, the projection of the SPO, Eq. (23), onto the central region can be calculated exactly, i.e. taking into account all the scattering events to the left and right semi-infinite regions . A remarkable feature of the method is that, if only the layer diagonal blocks of the SPO need to be calculated, it scales linearly with the size of the central region, namely $`N`$ . Thus it opens the way for investigating systems with inhomogeneities extending much beyond the atomic scales such as Bloch Walls.

Let us now turn to the task of performing the Brillouin-zone integration

$$\underset{¯}{\tau }^{nm}(z)=_{\mathrm{\Omega }_{BZ}}d^2k_{}e^{ı\stackrel{}{k}_{}(\stackrel{}{R}_{}\stackrel{}{R}_{}^{})}\underset{¯}{\tau }^{pq}(z,\stackrel{}{k}_{}),$$
(24)
where $`\stackrel{}{R}_n=\stackrel{}{C}_p+\stackrel{}{R}_{}`$ and $`\stackrel{}{R}_m=\stackrel{}{C}_q+\stackrel{}{R}_{}^{}`$, while $`\mathrm{\Omega }_{BZ}`$ denotes the volume of the 2D BZ. In Ref.  we described a method for reducing the demand of the above BZ integration using the symmetry operations of the underlying lattice. This is obviously useless for the present case of the 90o Bloch Wall, since the direction of the magnetization rotates from layer to layer, say, from the $`x`$ axis to the $`y`$ axis, therefore the Bloch Wall itself is not invariant under any of the symmetry operations of the $`C_{4v}`$ group characteristic to the BCC(001) BZ.

However, it is still useful to note that the magnetization direction described by the angle $`\varphi (z)`$ in a 90o Bloch Wall perpendicular to the (001) direction of a BCC lattice and satisfying the boundary conditions $`\varphi (\mathrm{})=0`$ and $`\varphi (\mathrm{})=\frac{\pi }{2}`$ has the symmetry property

$$\varphi (z)\frac{\pi }{4}=\varphi (z)+\frac{\pi }{4}.$$
(25)
Taking into account also the symmetry of the underlying lattice this implies that the Bloch Wall is invariant under a $`180^\mathrm{o}`$ rotation around the axis (110) which is in three dimensional space represented by the matrix

$$S_{\mathrm{BW}}=\left(\begin{array}{cccc}0& & 1& 0\\ 1& & 0& 0\\ 0& & 0& 1\end{array}\right),$$
(26)
whereby the axis of the rotation should cross the $`z`$ axis at $`z=0`$, i.e. for which $`\varphi (0)=\frac{\pi }{4}`$. Quite clearly, $`S_{\mathrm{BW}}^1=S_{\mathrm{BW}}`$. Also evidently, the 2D square BZ is invariant under $`S_{\mathrm{BW}}`$.

To make use of this symmetry, let $`\underset{¯}{U}`$ be the unitary matrix which represents $`S_{\mathrm{BW}}`$ in the $`(\kappa ,\mu )`$-space and $`p^{}`$ denote the layer onto which a particular layer $`p`$ is mapped by $`S_{\mathrm{BW}}`$. Then for the corresponding single-site $`t`$-matrices we can write

$$\underset{¯}{t}^p^{}(z)=\underset{¯}{U}\underset{¯}{t}^p(z)\underset{¯}{U}^{}$$
(27)
By introducing

$$𝐔=\{\underset{¯}{U}_{pq}\},\underset{¯}{U}_{pq}\underset{¯}{U}\delta _{qp^{}}$$
(28)
or alternatively, by taking the choice of $`p^{}=p`$,

$$𝐔=\left(\begin{array}{ccccc}& 0& 0& \underset{¯}{U}& \\ \mathrm{}& 0& \underset{¯}{U}& 0& \mathrm{}\\ & \underset{¯}{U}& 0& 0& \end{array}\right)$$
(29)
it follows that

$$𝐭(z)=𝐔𝐭(z)𝐔^{}.$$
(30)
A relationship between the 2D Fourier-transformed structure constants with arguments $`\stackrel{}{k}_{}`$ and $`\stackrel{}{k}_{}^{}=S_{\mathrm{BW}}\stackrel{}{k}_{}`$ can also be established using the transformation of the real-space structure constants

$$\underset{¯}{G}(z;S_{\mathrm{BW}}\stackrel{}{R},S_{\mathrm{BW}}\stackrel{}{R}^{})=\underset{¯}{U}\underset{¯}{G}(z;\stackrel{}{R},\stackrel{}{R}^{})\underset{¯}{U}^{}.$$
(31)
Therefore, by using Eq. (22) we can proceed as follows

$`\underset{¯}{G}^{p^{}q^{}}(z;\stackrel{}{k}_{})`$ $`=`$ $`{\displaystyle \underset{\stackrel{}{R}_{}}{}}e^{ı\stackrel{}{k}_{}\stackrel{}{R}_{}}\underset{¯}{U}\underset{¯}{G}(z;\stackrel{}{C}_p+S_{\mathrm{BW}}(\stackrel{}{R}_{}\stackrel{}{R}_{}^p+\stackrel{}{R}_{}^q),\stackrel{}{C}_q)\underset{¯}{U}^{}=`$ (32)
$`=`$ $`{\displaystyle \underset{\stackrel{}{R}_{}}{}}e^{ı\stackrel{}{k}_{}^{}\stackrel{}{R}_{}}\underset{¯}{U}\underset{¯}{G}(z;\stackrel{}{C}_p+\stackrel{}{R}_{}\stackrel{}{R}_{}^p^{}\stackrel{}{R}_{}^q^{},\stackrel{}{C}_q)\underset{¯}{U}^{}=`$ (33)
$`=`$ $`{\displaystyle \underset{\stackrel{}{R}_{}}{}}e^{ı\stackrel{}{k}_{}^{}(\stackrel{}{R}_{}+\stackrel{}{R}_{}^p^{}\stackrel{}{R}_{}^q^{})}\underset{¯}{U}\underset{¯}{G}(z;\stackrel{}{C}_p+\stackrel{}{R}_{},\stackrel{}{C}_q)\underset{¯}{U}^{}=`$ (34)
$`=`$ $`e^{ı\stackrel{}{k}_{}\stackrel{}{R}_{}^p}\underset{¯}{U}\underset{¯}{G}^{pq}(z;\stackrel{}{k}_{}^{})\underset{¯}{U}^{}e^{ı\stackrel{}{k}_{}\stackrel{}{R}_{}^q},`$ (35)
where we defined $`\stackrel{}{R}_{}^p=S_{\mathrm{BW}}\stackrel{}{C}_p\stackrel{}{C}_p^{}`$ and $`\stackrel{}{R}_{}^p^{}=S_{\mathrm{BW}}\stackrel{}{R}_{}^p`$, both being 2D lattice vectors. Thus, similar to Eq. (28), introducing

$$\stackrel{~}{𝐔}(\stackrel{}{k}_{})=\{\underset{¯}{\overset{~}{U}}_{pq}(\stackrel{}{k}_{})\},\underset{¯}{\overset{~}{U}}_{pq}(\stackrel{}{k}_{})e^{ı\stackrel{}{k}_{}\stackrel{}{R}_{}^p}\underset{¯}{U}\delta _{qp^{}},$$
(36)
Eq. (32) can be written compactly

$$𝐆(z,\stackrel{}{k}_{})=\stackrel{~}{𝐔}(\stackrel{}{k}_{})𝐆(z,\stackrel{}{k}_{}^{})\stackrel{~}{𝐔}(\stackrel{}{k}_{})^{}.$$
(37)
Clearly, the matrix $`\stackrel{~}{𝐔}(\stackrel{}{k}_{})`$ can also be used instead of $`𝐔`$ in Eq. (30), which immediately implies the following transformation property for the SPO

$$𝝉(z,\stackrel{}{k}_{}^{})=\stackrel{~}{𝐔}(\stackrel{}{k}_{})^{}𝝉(z,\stackrel{}{k}_{})\stackrel{~}{𝐔}(\stackrel{}{k}_{}).$$
(38)
As the above relationship makes possible to calculate the SPO only in half of the BZ when performing the integration in Eq. (24), the computational time and memory storage request of the computer code can be reduced by a factor of two. Alternatively, in the actual calculations we have made use of the above symmetry of the Bloch Wall by halving the computational demand of the inversion in Eq. (23), while keeping all the $`\stackrel{}{k}_{}`$ points in the BZ. Although, this latter procedure is almost equivalent to what has been described above, as it facilitates the tridiagonal shape of the corresponding matrix , its use is rather limited to localized schemes whereas the former one can be regarded to be quite general for calculations in Bloch Wall problems.

For our present purposes the one-electron Green function, Eq. (18), can be used to calculate several quantities of interest such as the electronic density of states (DOS)

$$n(z)=\frac{1}{\pi }Imd^3rTr\left(𝒢(z;\stackrel{}{r},\stackrel{}{r})\right)(z=\epsilon +ı\delta ),$$
(39)
where the energy $`\epsilon `$ is real, $`\delta `$ is a small imaginary part serving as parameter of Lorentzian broadening, and $`Tr`$ denotes trace of a matrix in the four-dimensional Dirac-space, the charge density

$$\rho (\stackrel{}{r})=\frac{1}{\pi }Im_𝒞𝑑zTr\left(𝒢(z;\stackrel{}{r},\stackrel{}{r})\right),$$
(40)
where $`𝒞`$ is a semi-circle contour in the upper complex semi-plane starting at the bottom of the valence band, $`\epsilon _\mathrm{B}`$, and ending at the Fermi energy, $`\epsilon _\mathrm{F}`$, and the spin-density

$$\stackrel{}{m}(\stackrel{}{r})=\frac{1}{\pi }Im_𝒞𝑑zTr\left(\beta \stackrel{}{\mathrm{\Sigma }}𝒢(z;\stackrel{}{r},\stackrel{}{r})\right).$$
(41)
Furthermore, the charge, the spin-moment and the band-energy can be obtained straightforwardly as

$$Q=_𝒞𝑑zn(z)=d^3r\rho (\stackrel{}{r}),$$
(42)
$$\stackrel{}{m}=d^3r\stackrel{}{m}(\stackrel{}{r}),$$
(43)
and

$$E_\mathrm{b}=_{\epsilon _\mathrm{B}}^{\epsilon _\mathrm{F}}𝑑\epsilon \epsilon n(\epsilon )=\frac{1}{\pi }Im_𝒞𝑑zzd^3rTr\left(𝒢(z;\stackrel{}{r},\stackrel{}{r})\right),$$
(44)
respectively. From Eq. (18) it is quite obvious that the above quantities can readily be resolved into components with respect to cells (layers) as we shall show them when we present are results in the forthcoming sections.

By solving the Poisson-equation for the electrostatic potential and employing Spin-Density Functional Theory in the Local Approximation  for the exchange-correlation potential and exchange field, self-consistent calculations can be performed. First we carried out self-consistent calculations for BCC bulk iron, where we have used a theoretical lattice constant of $`a`$=5.204 a.u. derived by recent careful full-potential calculations . In that calculation we kept the orientation of magnetization along the (100) easy axis and used 91 $`k`$-points in the irreducible wedge of the 2D BZ (IBZ) for the BZ-integrations, Eq. (24). For the energy integrals, Eqs. (42) and (43) we used 16 points along the semi-circle sampled according a Gaussian-quadrature, while the corresponding summations in angular momentum space were subject to a cut-off of $`\mathrm{}_{\mathrm{max}}`$=2. We converged the Fermi energy to get the corresponding charge (Z=27) to an accuracy of 10-8 electrons. Note, that in our present approach, because of the equilibrium with the left (and right) semi-infinite regions, this Fermi level has to be also used in the calculations of the (finite-size) Bloch Wall.

As mentioned earlier, we have made use of different approximations to calculate the free-energy. The first, computationally less demanding, one is based on the frozen-potential approximation frequently used also in magneto-crystalline anisotropy calculations (see Ref.  and refs. therein). Briefly, we used the self-consistent bulk potential and effective field magnitude in each layer of the Bloch Wall and we set the orientation of the exchange field by rotating successively the bulk $`t`$-matrix from layer to layer, Eq. (20), according to the prescribed function $`\varphi _0(z)`$. In this case only one iteration, to calculate the single-particle (band) energy and the charges, were carried out. As the charge neutrality (number of particles) is not preserved for the fixed volume of the central region, the grand-canonical potential has to be considered. For any thickness $`N`$ of the Bloch Wall, taking always the difference with respect to the ferromagnetic state, this is approximated by

$$\mathrm{\Delta }\mathrm{\Omega }(N)=\mathrm{\Delta }E_\mathrm{b}ϵ_\mathrm{F}\mathrm{\Delta }Q=\underset{p}{}\left(\mathrm{\Delta }E_{\mathrm{b},p}ϵ_\mathrm{F}\mathrm{\Delta }Q_p\right).$$
(45)
The other approach is a fully self-consistent one. Unfortunately, the computer power available to us was sufficient for only a few such calculations. Therefore, only for the case of $`N=60`$ shall we present and discuss the changes in the electronic structure and magnetic moments due to the Bloch Wall.

## IV Results

### A The frozen potential calculations of Bloch Wall energies

We have calculated the Bloch Wall formation energy $`\mathrm{\Delta }\mathrm{\Omega }(N)`$ for various values of $`N`$ using the frozen potential approximation. Note, that the summation in Eq. (45) has to be, in principle, taken over all the layers in the system. Our calculations show that layers more than about ten layers away from the wall do not contribute significantly to the sum although $`\mathrm{\Delta }E_p`$ and $`\mathrm{\Delta }Q_p`$ by themselves differ considerably from zero even far away from the wall.

As well-known, in the phenomenological theory , the exchange energy and the magneto-crystalline energy contribute equally to the Bloch Wall energy. Experimentally, for BCC Fe the magneto-crystalline anisotropy constant, $`K_4`$, is found to be 0.3 $`\mu `$Ryd per atom, while careful (non-orbital-polarized) LDA calculations predict 0.1-0.2 $`\mu `$Ryd (see Ref.  and refs. therein and note that for a cubic system $`K_4=3[E(111)E(100)]`$.) This, on one hand, implies, that the Bloch Wall energy normalized to one layer is expected to be of the same order of magnitude as the anisotropy energy and, on the other, we have to calculate the Bloch Wall energy to the same accuracy as is necessary in magneto-crystalline anisotropy calculations.

The main difficulty arises from the fact that, in particular, close to the real energy axis one has to sample a high number of $`\stackrel{}{k}_{}`$-points when performing the BZ-integration in Eq. (24). To reduce this problem we smoothened the energy integrals in Eqs. (42) and (44) by the Fermi-function at a finite temperature $`T`$, taking into account the poles of it below the contour $`𝒞`$. Both from an analysis of the integrand and by checking it numerically, it turns out that the contour can be deformed to infinity in the upper complex semi-plane. Moreover, only a finite number of Matsubara poles, $`z_j=ϵ_\mathrm{F}+ı(2j+1)\pi k_\mathrm{B}T`$ $`(j=0,1,2,\mathrm{})`$, has to be considered. Assuming a quadratic $`T`$ dependence of $`\mathrm{\Delta }\mathrm{\Omega }(N;T)`$ due to the Sommerfeld expansion, in order to perform extrapolation to $`T`$=0 it was necessary to take two different $`T`$ values only.

In our calculations we choose 300K and 150K for these two temperatures by using 32 and 40 Matsubara poles with 1275 and 2926 $`\stackrel{}{k}_{}`$-points in the 2D IBZ for $`z_0`$ (3 and 1.5 mRyd), respectively. These values were shown to be sufficiently high to yield converged bulk anisotropy energies which we calculated to check the reliability of our numerical evaluations with respect to other methods and also to compare to the value that can be deduced from the Bloch Wall energies (see Eq. (13). For T=300K and 150K we got $`K_4`$=0.142 and 0.154 $`\mu `$Ryd, respectively, which were extrapolated to $`K_4`$=0.158 $`\mu `$Ryd at T=0. Obviously, this is a very good agreement with the results of other first-principles calculations.

Let’s now turn to the results for the Bloch Wall energies, associated with an area of size $`a^2`$, where $`a`$ is the lattice constant of our BCC lattice, as a function of thickness $`L`$, measured in units of $`a`$ ($`2L/a=N`$), shown in Fig. 3 for T=150K and T=300K as diamonds and crosses, respectively. The first thing to note is that the calculated points are very well fitted by the expression Eq. (10) as drawn by solid and dashed lines, respectively. The resulting values for

$$\widehat{\alpha }\frac{\alpha \pi ^2a}{4}\mathrm{and}\widehat{\beta }\frac{\beta a^3}{8}$$

are listed in Table I together what fitted for T=0.

The fitted curves have their minima at 424 and 401 lattice parameters for T=300K and T=150K, respectively. Note that there is a point on the $`T=300K`$ curve which is beyond the minimum and hence we can be said to have crossed the scale gap. The minima are very shallow due to the smallness of the anisotropy energy, thus, this is likely to be a feature of calculations for all cubic systems.

From the extrapolated values of $`\widehat{\alpha }`$ and $`\widehat{\beta }`$ to $`T=0`$, $`K_4`$=0.16 $`\mu `$Ryd and $`D`$=262 meVÅ2 can be derived via Eqs. (12) and (13)). By using the expression of $`\mathrm{}_{\mathrm{BW}}`$ from the phenomenological theory we also obtained a thickness of 394 lattice parameters for the Bloch Wall. Several experimental values can be found for $`D`$, e.g. $`314`$ meVÅ2 by Stringfellow , $`281`$ meVÅ2 by Collins et al.  or $`280`$ meVÅ2 by Mook and Nicklow . So our value is only slightly below the experimental findings. The same is true for the comparison with other theoretical results found from bulk calculations . One source of discrepancies between our and other calculations is certainly the use of different lattice constants. It is, however, worth noting that by using the same computer code and a spin-flip technique, in the scalar-relativistic limit, a value of $`D`$=300 meVÅ2 was calculated , in better agreement with those calculated by others. This suggest that another source of the deviation of our present value from those of others arises from the relativistic approach we used, that is, the spin-orbit coupling gives not only rise to the magneto-crystalline anisotropy, but to some extent influences the spin-spin interaction parametrized by $`D`$.

The value of the anisotropy constant is of greater concern. As it is generally the case in LDA calculations , the experimental value, 0.3 $`\mu `$Ryd, is roughly a factor of two bigger than the theoretical results. However, the important point here is that we find the same value for $`K_4`$ as given above when we determine $`K_4`$ from bulk calculations demonstrating the internal consistency of our calculations.

As implied by Eq. (45) our calculation allows to resolve the Bloch Wall formation energy into contributions related to layer. This than can be compared to the free-energy density of the Ginzburg-Landau theory . Taking the mean value for each layer and in terms of the parameters introduced above, for a linear 90o Bloch Wall this free-energy density reads

$$ϵ_p=\{\begin{array}{ccc}\frac{2\widehat{\alpha }}{N^2}+\widehat{\beta }\mathrm{sin}^2(\varphi _p)\hfill & & \mathrm{if}1pN\hfill \\ 0\hfill & & \mathrm{anyway}\hfill \end{array}.$$
(46)
In Fig. 4 the solid line and crosses in the inset display the layer-resolved contributions to the Bloch Wall energy as calculated by our first-principles method for a 800 layer thick wall and $`T`$=150K, while the dashed curve and the diamonds in the inset are evaluated by using Eq. (46) with the the corresponding fitted parameters, $`\widehat{\alpha }`$ and $`\widehat{\beta }`$ (see Table I.), that is no further fitting have been used. Apparently, the coincidence of the two curves is nearly perfect even in this ’atomic scale’ resolution of the Bloch Wall energy. As is clear from Eq. (46), in the phenomenological theory the exchange contribution to the layer resolved energy is constant, which equals $`2\widehat{\alpha }/N^2`$, inside the wall and zero outside. A characteristic deviation from that behavior is found for the first-principles values near the edge of the wall. The exchange contribution to the first layer outside the Bloch wall, i.e., to layers numbered by 0 and 801 in Fig. 4, is exactly half of the above constant value (see inset of Fig. 4). This is due to the non-local nature of the exchange couplings not accounted properly within the phenomenological theory. We note that Bloch Wall formation can be discussed also by using an effective Heisenberg Hamiltonian with a cubic anisotropy term, in which the above feature is readily recovered. Small oscillations can also be seen near the edge of the Bloch Wall. These are most likely related to Friedel-type oscillations, which in homogeneous systems arise due to any imperfections, as relaxations in the electronic structure.

### B Selfconsistent calculation

In order to access reliably the electronic structure in the presence of a Bloch wall selfconsistent calculations have to be performed. These calculations are not ground state calculations because the magnetic moment in every layer is forced to point along a prescribed direction. The proper way to perform such calculations is to introduce a constraining field which forces the moment to point along the chosen direction . For our first attempts we ignored the constraining field and, instead, took the projection of the magnetic moment onto the prescribed direction after every iteration.

We have performed this calculation for a 60-layer Bloch wall with a magnetization profile according to Eq. (9). We allowed 21 layers on the two sides outside the Bloch wall to relax. That is, given the symmetry of the Bloch Wall, 51 different potentials were involved in this calculation. The charging due to the Bloch Wall per atom for the different layers works out to be smaller than $`10^7e`$ and, therefore, can be considered to be zero within the accuracy of our calculations. This means we observed no charge redistribution (transfer) across the Bloch Wall. Despite of this fact, as inferred from Fig. 5, the densities of states show characteristic changes for different layers in the Bloch Wall. Interestingly, the biggest changes are found at energies with also big peaks in the bulk DOS, which presumably indicates lifting of some degeneracies, related to the cubic symmetry, due to the presence of Bloch Wall.

Contrary to the charges, the magnetic moments display a small but clear deviations from their bulk value. In Fig. 6 we show the deviation of the moment from the bulk value. Obviously, the moments decrease gradually when approaching the center of the wall. Surprisingly, however, the moments outside the wall still quite differ from their bulk value, approaching it relatively far from the wall only. Similarly, at the center of the wall one would expect a moment equal to that calculated for a bulk with (110) hard axis. This value is shown by dashed line in Fig. 6.

The component of the moment parallel to the wall but perpendicular to the exchange field is shown in Fig. 7. (One should note that the frame of reference is a local one which turns round with the exchange field.) Not surprisingly, the strong peaks appear at those layers which are just outside the Bloch Wall, as these are the layers with the most asymmetric neighborhood. Clearly, these peaks are an artifact due to the prescribed magnetization profile which display pronounced kinks at the two borders of the Bloch Wall (see Fig. 2). The component perpendicular to the wall is smaller than $`10^5\mu _\mathrm{B}`$ and therefore negligible.

These calculations were performed with 91 $`\stackrel{}{k}_{}`$-points in the two dimensional irreducible Brillouin zone. To achieve convergence roughly 100 iterations have been necessary (Where one iteration took roughly 14 min on 16 nodes on a T3E). Clearly, the number of selfconsistent iterations necessary to obtain reasonable convergence goes up with the number of layers and we have not been able to achieve convergence for thicker Bloch walls within the limited CPU time available to us. Due to the relatively small number of $`\stackrel{}{k}_{}`$-points used in this calculations we do not claim convergence for our results. But we expect the results to be qualitatively correct.

## V Conclusions

In short, we have presented a first-principles, that is to say parameter-free and yet materials specific, description of Bloch Walls in ferromagnets. As an example we have prescribed the orientation of the magnetization density, $`\stackrel{}{M}(\stackrel{}{r})`$, to evolve from the easy axis (100) to (010) in BCC iron and calculated its energy, $`E_{\mathrm{BW}}`$, as a function of the width, $`\mathrm{}_{\mathrm{BW}}`$, of the transition region. To do this we used fully relativistic spin-polarized Density Functional Theory (DFT) and solved the Kohn-Sham-Dirac equation by the SPR-SKKR method. Due to the relativistic description of the electrons, their spin and orbital degrees of freedom were treated on equal footing and, hence, the calculation gave a full account of the magneto-crystalline anisotropy. Consequently, the Bloch Wall energy had a minimum. The equilibrium width as well as the full curve, $`E_{\mathrm{BW}}(\mathrm{}_{\mathrm{BW}})`$ displayed in Fig. 3. was found to be in good agreement with available experimental data.

The novel feature of this kind of electronic theory of a Bloch Wall, as compared to its conventional phenomenological description , is that it provides an account of the distortions of the electronic structure due to the presence of the Bloch Wall as well as its shape, width and energy. In particular, we have calculated the variations of the size of the magnetic moment, related to the local exchange splitting, and the local densities of states from layer to layer across the transition region. These results are displayed in Figs. 5. and 6. Evidently, these changes are small as expected on the grounds that BCC Fe is a good moment system. Nevertheless, even in this case they contain the essential information to describe the scattering of electrons by Bloch Walls as one needs to do in a study of magneto-transport .

Finally, we note that our calculations scale linearly with the number of layers, $`N`$, within the Bloch Wall. Due to this fact we were able to perform calculations for up to 800 layers. That is to say, for the first time, we were able to describe a mesoscopic magnetic defect in fully first-principles terms.

Acknowledgements

This work resulted from a collaboration partially funded by the TMR network (Contract No. EMRX-CT96-0089) and the Hungarian National Science Foundation (Contract No. OTKA T030240 and T029813). One of us (J.S.) would like to thank to Computational Collaborative Project 9 of UK for financial support. Most of the computations were performed on the 3TE machine at the Manchester Computer Center of the EPSRC.