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# The structure relaxation of carbon nanotube

## Abstract

A simple macroscopic continuum elasticity theory (CET) is used to calculate the structure relaxation of single-wall carbon nanotube (SWNT), an analytic formula is obtained. We also expand an atomic scale three-parameter empirical model \[ T. Lenosky *e*t al. Nature 355, 333(1992)\] in order to correctly describe the bond-length change effects. The structure relaxation of SWNT expected by the model is good in agreement with our CET results, and very well consistent with the previous calculation from a first principles local density function approximation. Using the expanded Lenosky model, we calculate the strain energy of bending tube. The obtained results are good in agreement with the previous theoretical expectation. It shows the model may be a good simple replacement of some more sophisticated methods on determining carbon networks deformations.

PACS : 61.46. +w, 61.48.+c, 63.20.Dj

Keywords: carbon nanotube, structure relaxation, elasticity theory, the expanded Lenosky model

Recently, carbon nanotubes with cylindrical graphite structures have been intensively investigated , and many experimental and theoretical researches have been performed . The structure of nanotubes is qualitatively well known through the simple construction of rolling a perfect graphene sheet, where only one parameter is to be determined: The lattice parameter or a bond-length. The first-principles local density function approximation (LDA) , tight-binding (TB) approximation  and empirical potential methods  have been used to determine the bond-length of tube. In all these theoretical studies, a small relaxation effect has been found, the bond length of tubes is not equal to that of graphene sheet since the curvature of the tubes and thus the structural inequivalence between the axis and normal direction render the carbon-atom hexagons distorted, although the details of the bond relaxation from different authors are different. In this letter, we use a simple macroscopic continuum elasticity theory (CET) and an expand microscopic empirical model to calculate the bond length relaxation of single-wall carbon nanotubes (SWNTs). We find from both the two methods: (1) the radius of any SWNT is slightly larger than the expected value from the rolling graphene sheet. (2) The radius relative increasing of SWNT is reverse proportion to the square of the tube radius, and independent or slightly dependent on the helicity of tubes. Our results are in good in agreement with the previous LDA results. (3)Although the energy contribution of bond-length change is very small in straight SWNT , it can strongly affect the structure relaxation of tubes. (4) We use the expand model to describe the bending of nanotube, and find the obtained results are good consistent with the previous theoretical expectation.

SWNT can be indexed by a pair of integers ($`n_1`$, $`n_2`$. From the rolling graphene model, we have

$`\rho _0={\displaystyle \frac{\sqrt{(n_1^2+n_1n_2+n_2^2)}a}{2\pi }},`$ (1)
where $`\rho _0`$ is the non-relaxed radius of SWNT, $`a=\sqrt{3}r_0`$ is the lattice constant of graphite sheet, $`r_0=1.42`$ $`\AA `$ is the bond length of graphene. Supposing the relaxed radius is $`\rho `$, we define

$`ϵ={\displaystyle \frac{\rho \rho _0}{\rho _0}}.`$ (2)
A number of theoretical and experimental studies show the deformations of graphenes and SWNTs can be well described by the CET . The rolling energy of graphene is only dependent on the rolling radius, and the stretching energy is only dependent on the relative elongation, independent on the rolling and stretching direction of graphite sheet, and we have

$`E_r=C/\rho ^2,`$ (3)
$`E_s={\displaystyle \frac{1}{2}}E^{^{\prime \prime }}ϵ^2.`$ (4)
Here $`E_r`$ and $`E_s`$ are the rolling and stretching energy per atom, respectively. $`C1.22.0`$ $`eV\AA ^2`$, depending on the different models, $`E^{^{\prime \prime }}5859`$ $`eV`$ . When rolling a graphite sheet to SWNT, the bonds are stretched in the circumference direction of tube, ( we neglect the possible smaller strains in the axis direction). The strain energy per atom is the sums of the rolling and stretching energy.

$`E_t={\displaystyle \frac{1}{2}}E^{^{\prime \prime }}ϵ^2+{\displaystyle \frac{C}{\rho _{0}^{}{}_{}{}^{2}(1+ϵ)^2}}`$ (5)
Minimizing the strain energy, we obtain

$`ϵ{\displaystyle \frac{2C}{E^{^{\prime \prime }}+6C/\rho _{0}^{}{}_{}{}^{2}}}{\displaystyle \frac{1}{\rho _0^2}}{\displaystyle \frac{2C}{E^{^{\prime \prime }}}}{\displaystyle \frac{1}{\rho _{0}^{}{}_{}{}^{2}}}`$ (6)
So we obtain, $`ϵ\frac{0.05}{\rho _0^2}`$, (selecting $`C=1.44`$ $`eV\AA ^2`$  )where the unit of $`\rho _0`$ is $`\AA `$. The results show: (1) any tube is relaxed when it is rolled from graphite sheet and the relaxation is slight but obvious; It is consistent with the previous theoretical expection  (2) Although the stretching energy from the dilation of tube radius $`E_s`$ is far smaller than the curvature energy contribution $`E_r`$, can be safely neglected , the size of the radius dilation $`ϵ`$ is sensitively dependent on $`E_s`$.

For more carefully discuss the relaxation effects, we also consider a microscopic model. Lenosky *e*t al. employed a three-parameter empirical model which can well describe the structure of the curved carbon networks while the bond lengths are constrained to $`r_0`$. Ou-Yang *e*t al.  reduced the model to a two-elastic-modulus macroscopic continuous model and well treated the deformed energy of multi-wall carbon nanotube. However, for describing some deformations which the bond lengths are obvious changed, such as bending or stretching tube, we need a more complete model which must including the contribution from the bond length ,

$`E_t=_0{\displaystyle \underset{(ij)}{}}{\displaystyle \frac{1}{2}}(r_{ij}r_0)^2+_1{\displaystyle \underset{i}{}}({\displaystyle \underset{(j)}{}}\widehat{u}_{ij})^2`$ (7)
$`+_2{\displaystyle \underset{(ij)}{}}(1\widehat{n}_i\widehat{n}_j)+_3{\displaystyle \underset{(ij)}{}}(\widehat{n}_i\widehat{u}_{ij})(\widehat{n}_j\widehat{u}_{ij})`$ (8)
where $`\widehat{u}_{ij}`$ is a unit vector pointing from carbon atom $`i`$ to its neighbor $`j`$, $`r_{ij}`$ is the distance between the atom $`i`$ and atom $`j`$, and $`\widehat{n}_i`$ is a unit vector normal to the fullerene surface at atom $`i`$. The summation $`_{(j)}`$ is taken over the three nearest neighbor $`j`$ atoms on atom $`i`$, and the summation $`_{(ij)}`$ is taken over only the nearest neighbor atom pairs. Supposing $`r_{ij}=r_0`$, fitting to LDA calculation, Lenosky obtained the values of ($`_1`$, $`_2`$, $`_3`$) which are $`(0.96,1.29,0.05)`$ $`eV`$, respectively .

Using an empirical 4th-neighbor force-constant model of graphite , which has been well described the different deformation of both graphite and SWNT  and correctly calculated the elastic modulus, we can compute the strain energy of SWNTs with different deformations. Fitting the values of $`E^{^{\prime \prime }}`$ and Poisson ratio $`\sigma `$ of SWNT and graphite sheet which are calculated from the force-constant model, we obtain the value of $`_0`$ is $`57`$ $`eV/\AA ^2`$. Since the bond-length change of SWNT is determined by the first order derivative of energy rather than energy itself, although the first term energy of eq. (8) in straight SWNT is very small , the value of $`_0`$ still strongly affect the equilibrium structure of SWNT.

The carbon atom positions of SWNT can be located from the rolling graphene sheet , the vectors $`\stackrel{}{u}_{ij}`$ can be easily obtained,

$`\stackrel{}{u}_{ij}=(r_0\mathrm{sin}\theta _{ij})\widehat{e}_z2\rho _0\mathrm{sin}^2{\displaystyle \frac{\varphi _{ij}}{2}}\widehat{e}_{r_i}+\rho _0\mathrm{sin}\varphi _{ij}\widehat{e}_{\varphi _i},`$ (9)
where $`\theta _{ij}`$ is the angle between $`\stackrel{}{u}_{ij}`$ and the circumference direction. $`\widehat{e}_z`$, $`\widehat{e}_{r_i}`$ and $`\widehat{e}_{\varphi _i}`$ are the unit vectors of axis, radial and tangent direction at atom $`i`$, respectively. $`\varphi _{ij}`$ is the relative azimuth between the atom $`i`$ and the nearest neighbor atom $`j`$, independent on the site $`i`$, we have

$`\varphi _{ij}={\displaystyle \frac{r_0\mathrm{cos}\theta _{ij}}{\rho _0}}.`$ (10)
After considering the relaxation effect, the radius and bond length will be stretched. $`\stackrel{}{u}_{ij}`$ is approximately obtained, if $`\rho _0`$ is replaced by the relaxed radius $`\rho `$, and $`\varphi _{ij}`$ is not changed, where we have neglected the higher order terms. Then the total strain energy $`E_t`$ can be calculated. We can obtain the analytic formula of $`E_t`$, then minimizing $`E_t`$ calculate $`ϵ`$, but the obtained formula is very complex. From the numerical calculating, we find the same square reverse proportion relation between $`ϵ`$ and $`\rho _0`$ which is expected by CET. The coefficient is slightly dependence on the helicity of tube, since it only depends on an average of $`\mathrm{cos}^n\theta _{ij}`$ in three bonds. Fig. 1 shows the radius dilation of some SWNTs expected by the expanded Lenosky model. It is very good in agreement with the characteristics $`\rho _0`$ square reverse proportion relation. As comparison, a first principles LDA calculation also be depicted in Fig. 1, which is well consistent with our results. Since the structure relaxation can be obviously affected by the energy term from bond length change, our obtained value of $`_\mathcal{0}`$ from the relaxation is more exact than from the strain energy itself of tube. Therefore, our result shows the expanded Lenosky model which $`_0`$ is fitted from the force constant model of graphite can be well used in the studying of the carbon network deformations.

In our previous paper  using Tight-Binding (TB) approximation, we have successly calculated the strain energy of the bending tube, and simultaneously obtain the Young’s modulus and the effective wall thickness of SWNT. It clarified the discrepancy on the wall thickness of single-layer structure . The expanded Lenosky model can be used to study the same problem, too. Fig. 2 shows the strain energy per atom $`E_b`$ of the (5,5) tube as a function of the bending radius $`R^2`$. The data follow quite well the expected behavior $`E_b=E_r+\lambda /R^2`$, where $`E_r`$ is the rolling energy of tube. The fitting value of $`\lambda `$ is about $`185`$ $`\mathrm{eV}\mathrm{\AA }^2/\mathrm{atom}`$, slightly larger than the TB result $`173`$ $`\mathrm{eV}\mathrm{\AA }^2/\mathrm{atom}`$  Fig. 3 shows $`\lambda `$ is a linear function of $`\rho ^2`$, $`a^{}+b^{}\rho ^2`$, which is consistent with the relation expected by CET, $`\lambda =\mathrm{\Omega }Yb(\rho ^2+b^2/4)`$, Where $`\mathrm{\Omega }=2.62`$ $`\mathrm{\AA }^2/\mathrm{atom}`$ is the occupied area per carbon atom in SWNTs, Y is Young’s modulus, b is the wall effective thickness, and $`\rho `$ is the radius of tube. The value of $`b^{}`$ is $`16.2`$ $`\mathrm{eV}/\mathrm{atom}`$, slightly larger than the TB results $`15.3`$. Since $`\lambda `$ is far larger than $`a^{}`$, it is difficult to exactly fit the value of $`a^{}`$ from the calculated data, due to the calculating errors. $`a^{}0.4`$, if only using the data of $`(n,n)`$ and $`(n,0)`$ tube, but $`a^{}1.5`$, if using the total data, where the unit of $`a^{}`$ is $`r_{0}^{}{}_{}{}^{2}\mathrm{eV}\mathrm{\AA }^2/\mathrm{atom}`$ . However, our obtained the value of $`b^{}`$ is insensistive to the selected data, and $`a^{}`$ is between $`0.4`$ and $`1.8`$, consist with the TB result $`1.05`$ . Fig. 4 shows the strain energy of straight tube ($`1/R=0`$) $`E_r`$ is reverse proportion to the square of tube radius $`\rho `$, the coefficient is about $`1.48`$ $`\mathrm{eV}\mathrm{\AA }^2/\mathrm{atom}`$, good consistent with the TB calculation $`1.44`$ $`\mathrm{eV}\mathrm{\AA }^2/\mathrm{atom}`$. In previous TB approximation, since the unit cell of chiral tube is very large, calculating strain energy is an arduous work, and the method include twelve parameters. We think the expanded Lenosky model can well be used to determine the carbon network structure.

In summary, our studies show the tube relaxation is inverse proportion to the square of the tube radius. The expanded Lenosky model which only include four parameters can well describe the deformation of the bending carbon nanotube. It may be a simple replacement of some complex methods in determining the equilibrium structure and the deformed energy of carbon networks.

The authors acknowledge the discussion with Dr. Haijun Zhou.


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# Monopoles, affine algebras and the gluino condensate

## 1 Introduction and summary of results

The goal of this paper is to provide new calculations of the values of the gluino condensate $`\mathrm{tr}\lambda ^2`$ in four-dimensional $`𝒩=1`$ supersymmetric Yang-Mills theory for all the simple gauge groups. Our results are summarized in the Table 1 and a universal formula in terms of Lie algebra data is given in (56). For classical gauge groups our results are in precise agreement with the known expressions derived in the “weak-coupling instanton” approach in Refs. . For the exceptional gauge groups the condensates are, to the best of our knowledge, calculated for the first time.

It is somewhat of a miracle that some features of gauge theories which have supersymmetry can be understood exactly. Sometimes this success arises from viewing these theories as being embedded in string theory, a classical example being the duality of Maldacena . Generally, however, we can make use of the fact that supersymmetry leads to very restrictive Ward identities, giving rise to powerful holomorphy properties (see the review ). Regarding this later point, the full functional form of certain correlators is fixed up to an overall constant. Sometimes these correlators have a dependence on the couplings which can be identified with specific gauge theory configurations, in particular with instantons, but in other cases this is not so . In the former case, it is tempting to suppose that a semi-classical instanton calculation will yield the value of the correlator. In particular, we have in mind multi-point functions of the gluino operator $`\mathrm{tr}\lambda ^2`$ in $`𝒩=1`$ supersymmetrc gauge theory. It is our thesis that one must be very careful in applying a semi-classical analysis to a strongly-coupled theory and such calculations will only be correct if they are performed in a weakly-coupled phase, where semi-classical methods are rigorously justified. It is then possible to infer the value of the correlator in a strongly-coupled phase, if that phase is continuously connected to the weakly-coupled phase by using holomorphicity. It was the misuse of a semi-classical analysis directly in a strongly-coupled phase that led to the gluino condensate puzzle.

This famous puzzle is the inconsistency between two conceptually different approaches followed in the early literature of calculating the gluino condensate in pure $`𝒩=1`$ supersymmetric gauge theory. In the first methodology —and in the present context the “suspect” method, because it involves a semi-classical analysis directly in the strongly-coupled confining phase of the gauge theory—the so-called strong-coupling instanton (SCI) approach, the gluino condensate $`\mathrm{tr}\lambda ^2`$ is determined via an explicit one-instanton calculation of a certain multi-point function of $`\mathrm{tr}\lambda ^2`$. Cluster decomposition arguments are then invoked in order to extract the one-point function $`\mathrm{tr}\lambda ^2`$. In the second methodology , the so-called weak-coupling instanton (WCI) approach—and for us the safe method—the calculation is performed with additional matter fields whose presence ensures that the non-abelian gauge group is broken and the theory is in a weakly-coupled Higgs phase and a “constrained instanton” calculation is justified . Holomorphicity is then used to decouple the matter fields and to flow continuously to the confining phase of the original gauge theory. As is well known, these two methods give two different values for the gluino condensate :111These results are quoted for an $`\text{SU}(N)`$ gauge theory in the Pauli-Villars scheme with $`\mathrm{\Lambda }`$ being the corresponding dimensional transmutation scale of the theory defined in Eq. (2) below.

$$\frac{\mathrm{tr}\lambda ^2}{16\pi ^2}_{\text{SU}(N)}=\{\begin{array}{cc}\frac{2}{[(N1)!(3N1)]^{1/N}}\mathrm{\Lambda }^3\hfill & \text{SCI},\hfill \\ \mathrm{\Lambda }^3\hfill & \text{WCI}.\hfill \end{array}$$
(1)
The reason for the discrepancy between the SCI and WCI calculations, as well as the question as to which is correct, has been a long-standing controversy . This controversy was re-examined in  using recently developed multi-instanton methods . By evaluating the $`k`$-instanton contribution to gluino correlation functions in the large number of colours limit it was shown that an essential step in the SCI calculation of the gluino condensate, namely the use of cluster decomposition in the instanton sector, is actually invalid. The central idea pursued in  and in the present paper is that there are additional configurations which contribute to the gluino condensate implying that the SCI calculation only gives part of the answer. The existence of other contributions to multi-point correlators of $`\mathrm{tr}\lambda ^2`$, which are non-instantonic invalidates the application of cluster decomposition to a purely instantonic contribution.

In Ref.  we provided an alternative way to deform the theory in order to connect the confining phase continuously to a weak-coupled phase: in this case a Coulomb rather than a Higgs phase. The idea is to consider the theory partially compactified on the cylinder $`^3\times S^1`$. In this scenario, the gauge field can have a non-trivial Wilson loop around the circle which acts like an adjoint-valued Higgs field breaking the gauge group to its maximal abelian subgroup and so the theory is in a Coulomb phase. For small enough radius, the resulting theory is arbitrarily weakly coupled and the gluino condensate can be reliably calculated. It is then argued, based on the usual argument of holomorphy, that the result is actually independent of the radius and is therefore easily extrapolated to the confining phase where the radius goes to infinity and the theory becomes decompactified.

However, there is a significant bonus in this scenario: the additional configurations missing in the instanton calculation can explicitly be identified at small radius with BPS monopoles in the gauge theory with the component of the gauge field around the circle playing the rôle of a Higgs field. However, we should point out that this in no way means that BPS monopoles quantitatively describe the physics in the decompactification limit. In this scenario, the one-point function $`\mathrm{tr}\lambda ^2`$ directly receives a semi-classical contribution from single monopoles, unlike the SCI situation in $`^4`$, where, as described above, only multi-functions receive contributions. The monopoles consequently carry fractional topological charge. Hence, the theory on the cylinder uncovers a very pleasing picture of instanton constituents, or instanton partons, that were argued to play an important rôle in confinement of ordinary QCD . The fact that an instanton configuration on the cylinder is actually a composite of fundamental monopoles has been the subject of number of earlier works . These generalize the notion of a periodic instanton, or “caloron” , to the case when the gauge field has a non-trivial Wilson line around the circle. It is only in this case that the instanton constituents can be pulled apart and identified with monopoles. It turns out that in ordinary QCD the Wilson line of the gauge field around the circle is energetically favoured to vanish: in this case the monopoles have no rôle to play in the physics. On the contrary, as we shall explicitly show, in $`𝒩=1`$ supersymmetric gauge theories, a non-trivial superpotential is generated by the monopoles whose supersymmetric vacua have a non-trivial value for the Wilson line and hence monopole effects are important. Other recent references which consider supersymmetric gauge theories on a cylinder and monopole effects are to be found in .

In $`𝒩=1`$ supersymmetric gauge theories, the first coefficient of the $`\beta `$-function is $`b_0=3c_2`$, where $`c_2`$ is the dual Coxeter number of the gauge group listed in Table 3. We will use a definition of the dynamical scale $`\mathrm{\Lambda }`$ in the Pauli-Villars renormalization scheme via the RG-invariant exact relation222If one chooses to use instead another exact definition of $`\mathrm{\Lambda }`$ , more in line with standard QCD conventions, $`\stackrel{~}{\mathrm{\Lambda }}^3=\frac{\mu ^316\pi ^2}{3c_2g^2}\mathrm{exp}\frac{8\pi ^2}{c_2g^2},`$ then the values of the gluino condensate in the Table 1 have to be adjusted accordingly.

$$\mathrm{\Lambda }^3=\mu ^3\frac{1}{g^2(\mu )}\mathrm{exp}\frac{2\pi i\tau (\mu )}{c_2}.$$
(2)
Here $`\mu `$ is the Pauli-Villars regulator mass and $`\tau `$ is the usual complexified coupling incorporating both the gauge coupling constant $`g`$ and the theta angle $`\vartheta `$:

$$\tau =\frac{\vartheta }{2\pi }+\frac{4\pi i}{g^2}.$$
(3)
The paper is organized in the following way. In §2 we consider, in general terms, the effect of compactifying the $`𝒩=1`$ gauge theory on $`^3\times S^1`$. §3 discusses the various semi-classical configurations that can contribute to the functional integral and explains the relation between monopoles and instantons on the cylinder. Regarding this point, our considerations in this paper are purely field-theoretical; for an elegant D-brane discussion of the $`\text{SU}(N)`$ dynamics on $`^3\times S^1`$ see Refs. . In §4 we derive the form of the superpotential in the low energy effective three-dimensional theory generated by monopoles (46). It turns out that this potential is precisely the affine Toda potential for a specific affine algebra. For the simply-laced cases the affine algebra is the untwisted affinization of the Lie algebra of the gauge group while for the non-simply-laced cases it is affine algebra whose Kac-Dynkin diagram is obtained from the untwisted affine diagram with long roots changed to short roots, and vice-versa. The affine algebras (in Kac’s notation ) are listed in Table 2.

The Toda potential is in complete agreement with M(F)-theory considerations , although we will find some additional pre-factors that feed into the calculation of the gluino condensate in an essential way. From the superpotential, we find that the number of supersymmetric vacua is equal to dual Coxeter number of the gauge group in complete agreement with the Witten index . The values of the gluino condensate in each vacuum are then found and the results are summarized in Table 1. For all classical groups these are in agreement with the WCI results of Refs. . In Appendix A we summarize our Lie algebra conventions and Appendix B contains a brief discussion of the measure needed for integrating over the collective coordinate space of fundamental monopoles.

## 2 $`𝒩=1`$ gauge theory on the cylinder

In this section, we consider the effect of compactifying the pure $`𝒩=1`$ gauge theory on a cylinder of radius $`R`$. To this end, let us take $`x_0`$ to be periodic with period $`2\pi R`$. We then impose periodic boundary conditions on the gauge field and gluino:333In our notation the four-dimensional indices run over $`m,n,\mathrm{}=0,1,2,3`$ while our three-dimensional indices run over $`\mu ,\nu ,\mathrm{}=1,2,3`$.

$$v_m(x_\mu ,x_0)=v_m(x_\mu ,x_0+2\pi R),\lambda (x_\mu ,x_0)=\lambda (x_\mu ,x_0+2\pi R).$$
(4)
Notice that the periodicity of the fermions preserves supersymmetry.

Smooth finite-action gauge fields on the cylinder were classified in . In particular, at finite radius instanton configurations do not exhaust the set of semi-classical contributions. The complete set of semi-classical configurations is characterized by three pieces of data. Firstly, there is a topological or instanton charge (or second Chern class) generalized from $`^4`$ to the cylinder:

$$k=\frac{1}{16\pi ^2}_{^3\times S^1}d^4x\mathrm{tr}v_{mn}{}_{}{}^{}v_{}^{mn}.$$
(5)
An important feature of the cylinder is that $`k`$ is not quantized in integer units. However, when $`k`$ is an integer there are solutions with action $`S=8\pi ^2k/g^2ik\vartheta `$ that, for scale size much smaller than $`R`$, are identifiable as instantons of the uncompactified theory. The second piece of data involves the Wilson loop of the gauge field around the circle:

$$_{S^1}𝑑x_mv_m=_0^{2\pi R}𝑑x_0v_0\phi .$$
(6)
We will then define the VEV of $`\phi `$ as the asymptotic value at spatial infinity in $`^3`$:

$$\phi =\underset{|x_\mu |\mathrm{}}{lim}𝝋𝑯,$$
(7)
where we have fixed a portion of the global gauge symmetry by choosing the Wilson loop (7) to lie within the Cartan subalgebra of the Lie algebra $`g`$ associated to the gauge group $`G`$.444Our Lie algebra conventions are summarized in the Appendix A. We will denote $`r=\mathrm{rank}G`$ vectors in boldface. This still leaves the freedom to perform global gauge transformations from the Weyl group $`W_g`$ of $`G`$.

A non-zero value for $`\phi `$ acts as an adjoint-valued Higgs field that generically breaks the gauge group to its maximal abelian subalgebra $`\text{U}(1)^r`$. The classical moduli space $`_{\mathrm{cl}}`$, parameterized by the vector $`𝝋`$, is the quotient

$$_{\mathrm{cl}}=\frac{^r}{2\pi \mathrm{\Lambda }_W^{}W_g},$$
(8)
where $`\mathrm{\Lambda }_W^{}`$ is the co-weight lattice. the form of the quotient is explained in the following way: we have already noted that fixing $`\phi `$ to be in the Cartan subalgebra leaves the freedom to perform global gauge transformations in the Weyl group. On top of this, theories with $`𝝋`$ differing by $`2\pi `$ times any co-weight vector are equivalent. To see this last point, consider the following topologically non-trivial gauge transformation

$$\sigma (x_0)=\mathrm{exp}\left(\frac{ix_0}{R}𝝎^{}𝑯\right),$$
(9)
for any co-weight $`𝝎^{}\mathrm{\Lambda }_W^{}`$. This transforms the component of the gauge field around the circle as $`v_0v_0+𝝎^{}𝑯/R`$, and hence $`𝝋𝝋+2\pi 𝝎^{}`$. The transformation (9) is periodic in the adjoint representation of the gauge group555Because $`𝜶𝝎^{}`$ for any root $`𝜶`$ and co-weight $`𝝎^{}`$. and consequently in the pure gauge theory where all fields are adjoint-valued $`𝝋`$ is identified with $`𝝋+2\pi 𝝎^{}`$.

We will find it convenient to choose the VEV $`𝝋`$ to lie in a “fundamental cell”

$$0𝝋𝜶_i<2\pi ,i=1,\mathrm{}r,$$
(10)
where $`𝜶_i`$ are the simple roots of $`g`$.666Notice that this region is still an over-parameterization of the quotient (8). The regions where $`𝝋𝜶_i=0`$, for some set of $`i`$’s, correspond to submanifolds of $`_{\mathrm{cl}}`$ where a non-abelian subgroup of the gauge symmetry is restored.

The final piece of data arises from the fact that finite action configurations can also carry three-dimensional magnetic charge. This is an $`r`$-vector-valued quantity $`𝒈`$ in the charge space of the unbroken $`\text{U}(1)^r`$ abelian symmetry that can be defined via a surface integral over the two-sphere at spatial infinity in $`^3`$ of the magnetic field $`B_\mu =\frac{1}{2}ϵ_{\mu \nu \rho }v_{\nu \rho }`$:

$$\frac{1}{2\pi }_{S^2}𝑑S_\mu B_\mu 𝒈𝑯.$$
(11)
The magnetic charge is subject to the usual generalization of the Dirac quantization rule  which requires that

$$𝒈\mathrm{\Lambda }_R^{},$$
(12)
the co-root lattice of $`g`$.

Classically, the Wilson loop $`𝝋`$ is not determined and so, as we have explained, there is a moduli space $`_{\mathrm{cl}}`$ of inequivalent theories. An important question is whether this classical degeneracy persists in the quantum theory. At this point, the behaviour depends crucially on whether one has periodic or anti-periodic boundary conditions on the fermions. In the latter—thermal—case, Ref.  argued that non-trivial values of the asymptotic Wilson loop (7) are suppressed in the infinite volume limit. Consequently, the classically flat directions are lifted by thermal quantum corrections and the true vacuum of the theory is $`𝝋=0`$. In this case, the configurations with magnetic charges are not relevant, since they require non-vanishing VEV, and the semi-classical physics is described by instantons only. Remarkably, for the theory on the cylinder, with periodic boundary conditions on the fermions, the argument of  does not apply and, as we shall see in the following sections, the opposite scenario ensues; namely:

(i) The semi-classical physics of the theory on the cylinder is described by configurations of BPS monopoles. There are $`r+1`$ types of “fundamental” monopole which carry only four bosonic and two (adjoint) fermionic zero modes. To those who are sufficiently initiated into monopole calculus in gauge theories with arbitrary gauge group, this will be a surprise: one would expected to have only $`r`$ such monopoles (each with a magnetic charge equal to one of the $`r`$ simple roots). The additional monopole, needed to make up the full complement of $`r+1`$ types, is specific to the compactification on the cylinder since, unlike the other, it is a non-trivial function of “time” $`x_0`$ . The magnetic charge of the new monopole is such that when all $`r+1`$ types of monopoles are present with a specific degeneracy, the magnetic charges cancel and the resulting configuration carries only a unit of instanton charge. Hence remarkably, instantons on the cylinder can be understood as composite configurations of monopoles .

(ii) The classical moduli space of the gauge theory on the cylinder (6) is lifted in the quantum theory in a non-trivial way. The quantum vacua correspond to a single point in $`_{\mathrm{cl}}`$ cell along with an additional $`c_2`$-fold degeneracy, that has no counterpart in the classical theory, and corresponds precisely to the expectations based on a refined Witten index  and the WCI counting

## 3 Semi-classical configurations

In the weak-coupling limit, the path integral is dominated by field configurations which are of minimal action in each topological sector. These configurations satisfy the four-dimensional self-dual, or anti-self-dual, equations $`v_{mn}=\pm ^{}v_{mn}`$. As we have explained there are two quantum numbers carried by semi-classical configurations: the topological charge and the magnetic charge.

First of all, let us consider solutions which are independent of the coordinate around the circle $`x_0`$. These are simply BPS monopoles in the three-dimensional theory  with the time direction taken to be along $`x_0`$. Monopole solutions in a gauge theory with a simple gauge group $`G`$ can in turn be constructed out of the $`\text{SU}(2)`$ BPS monopole in the following way . The idea is to take a regular embedding $`\text{SU}(2)G`$, associated to a positive root $`𝜶`$ of $`G`$:777Here, $`𝜶^{}=2𝜶/𝜶^2`$ is the co-root associated to $`𝜶`$.

$$\tau ^1=\frac{1}{2}(E_𝜶+E_𝜶),\tau ^2=\frac{1}{2i}(E_𝜶E_𝜶),\tau ^3=\frac{1}{2}𝜶^{}𝑯,$$
(13)
which obey the $`\text{SU}(2)`$ algebra

$$[\tau ^a,\tau ^b]=iϵ_{abc}\tau ^c.$$
(14)
The monopole solution is then

$$v_0(x_\nu )=\mathrm{\Phi }^c(v;x_\nu )\tau ^c+\frac{1}{2\pi R}\left(𝝋\frac{1}{2}(𝝋𝜶)𝜶^{}\right)𝑯,v_\mu (x_\nu )=v_\mu ^c(v;x_\nu )\tau ^c,$$
(15)
where $`\mathrm{\Phi }^c(v;x_\nu )`$ is the Higgs field and $`v_\mu ^c(v;x_\nu )`$ are the spatial components of the gauge field (in the gauge $`v_0=0`$) of the $`\text{SU}(2)`$ BPS monopole. The long distance behaviour of this solution

$$\underset{|x_\mu |\mathrm{}}{lim}\mathrm{\Phi }^c(v;x_\nu )\tau ^c=\frac{v}{2}𝜶^{}𝑯,$$
(16)
where

$$v=\frac{𝜶𝝋}{2\pi R}.$$
(17)
For this solution to be well defined, we must have $`v>0`$, which is automatic if $`𝜶`$ is a positive root and $`𝝋`$ lies in the fundamental cell (10), in which case it has magnetic charge, topological charge and action given by

$$𝒈=𝜶^{},k=𝜶^{}\frac{𝝋}{2\pi },S=\frac{4\pi }{g^2}𝜶^{}𝝋.$$
(18)
For completeness, we give the explicit solution for the $`\text{SU}(2)`$ BPS monopole in “hedgehog” gauge

$`v_\mu ^c(v;x_\nu )`$ $`=ϵ_{\mu \nu c}{\displaystyle \frac{x_\nu }{|x|^2}}\left(1{\displaystyle \frac{v|x|}{\mathrm{sinh}v|x|}}\right)`$ (19a)
$`\mathrm{\Phi }^c(v;x_\nu )`$ $`={\displaystyle \frac{x_c}{|x|^2}}\left(v|x|\mathrm{coth}v|x|1\right),`$ (19b)
The asymptotic value of the magnetic field of the hedgehog solution, as $`|x|\mathrm{}`$, is

$$B_\mu ^c\frac{x_\mu x^c}{|x|^4},$$
(20)
while in unitary gauge

$$B_\mu ^c\frac{x_\mu }{|x|^3}\delta ^{c3},B_\mu B_\mu ^c\tau ^c\frac{x_\mu }{2|x|^3}𝜶^{}H.$$
(21)
However, these $`x_0`$-independent solutions do not exhaust the set of solutions with a given magnetic charge $`𝜶^{}`$ . A whole tower of other solutions which are $`x_0`$ dependent can be generated in the following way. First of all, we start with the solution (15) with $`𝝋`$ lying in the fundamental cell (10). We then write down the same solution with a shifted VEV $`𝝋^{}=𝝋+\pi n𝜶^{}`$, where $`n`$. For this solution to be well defined we must have

$$v^{}=\frac{𝜶𝝋^{}}{2\pi R}=\frac{𝜶𝝋}{2\pi R}+\frac{n}{R}>0,$$
(22)
For $`𝜶=𝜶_i`$, a simple root, (10) implies that $`n0`$. Acting on the solution with the (non-periodic) gauge transformation

$$V_n(x_0)=\mathrm{exp}\left(\frac{inx_0}{2R}𝜶^{}𝑯\right),$$
(23)
has the effect of restoring the VEV $`𝝋`$ to its original value. The new solution is then given by

$$\begin{array}{cc}\hfill v_0(x_\nu )& =\mathrm{\Phi }^c(v+n/R;x_\nu )\stackrel{~}{\tau }^c+\frac{1}{2\pi R}\left(𝝋\frac{1}{2}(𝝋𝜶+2\pi n)𝜶^{}\right)𝑯,\hfill \\ \hfill v_\mu (x_\nu )& =v_\mu ^c(v+n/R;x_\nu )\stackrel{~}{\tau }^c,\hfill \end{array}$$
(24)
where $`v`$ is given as in (17) and the $`\text{SU}(2)`$ generators are conjugated with $`V_n(x_0)`$:

$$\stackrel{~}{\tau }^c=V_n(x_0)\tau ^cV_n(x_0)^1.$$
(25)
Notice although $`V_n(x_0)`$ is not a periodic gauge transformation the generators $`\stackrel{~}{\tau }^c`$ are periodic functions of $`x_0`$. The solution (24) has the same magnetic charge as (15), but the topological charge is $`k=𝜶^{}𝝋/2\pi +n`$. This solution can be interpreted as a composite configuration of the original monopole plus an instanton of charge $`n`$.

However, there are also towers of solutions of the self-dual equations that have a magnetic charge equal to some negative root . We should emphasize that these solutions are not anti-monopoles which would satisfy the anti-self-dual equations. To construct these solutions we can start with our solution (15) with $`𝝋`$ lying in the fundamental cell. We now define a new solution with a VEV $`𝝋^{}=\sigma _𝜶(𝝋)+\pi n𝜶^{}`$, where $`\sigma _𝜶`$ is the Weyl reflection in $`𝜶`$. For the solution to be well defined we must have

$$v^{}=\frac{𝜶𝝋^{}}{2\pi R}=\frac{𝜶𝝋}{2\pi R}+\frac{n}{R}>0.$$
(26)
For $`𝜶=𝜶_i`$, a simple root, this means $`n>0`$. To re-install the original VEV, we then perform a Weyl reflection in $`𝜶`$ and the gauge transformation (23). The resulting solution is

$$\begin{array}{cc}\hfill v_0(x_\nu )& =\mathrm{\Phi }^c(n/Rv;x_\nu )\stackrel{~}{\tau }^c+\frac{1}{2\pi R}\left(𝝋\frac{1}{2}(𝝋𝜶+2\pi n)𝜶^{}\right)𝑯,\hfill \\ \hfill v_\mu (x_\nu )& =v_\mu ^c(n/Rv;x_\nu )\stackrel{~}{\tau }^c,\hfill \end{array}$$
(27)
where $`v`$ is given in (17) and the $`\text{SU}(2)`$ generators are now conjugated with $`V_n(x_0)\sigma _𝜶`$:

$$\stackrel{~}{\tau }^c=V_n(x_0)\sigma _𝜶\tau ^c\sigma _𝜶V_n(x_0)^1.$$
(28)
It can be easily verified that this solution is again periodic in $`x_0`$. The resulting solution has magnetic charge $`𝜶^{}`$ and topological charge $`k=𝜶^{}𝝋/2\pi +n`$.

It will be important for later to determine the number of adjoint fermion, or gluino, zero modes of these monopole solutions. Each classical solution has at least two adjoint fermion zero modes protected by supersymmetry. These modes can be generated from the purely bosonic solution by acting with the generators of supersymmetry that do not leave the configuration invariant. This gives the universal expression for these supersymmetric modes

$$\lambda _\alpha =\sigma _\alpha ^{mn\beta }\xi _\beta v_{mn},$$
(29)
where $`v_{mn}`$ is the field strength. For future reference we give the long-distance behaviour of the supersymmetric fermion zero modes (29) of our fundamental monopole solutions (15) and (27) with $`n=1`$:

$$\lambda _\alpha =\sigma _\alpha ^{mn\beta }\xi _\beta v_{mn}=2(\sigma ^\nu \xi )_\alpha B_\nu 4\pi (𝒮_\mathrm{F}\xi )_\alpha 𝜶^{}𝑯,$$
(30)
where $`𝒮_\mathrm{F}(x)=\sigma _\mu x_\mu /(4\pi |x_\mu |^3)`$ is the massless fermion propagator in three dimensions.

Solutions with only the supersymmetric zero modes have four associated bosonic zero modes which correspond to moving the centre-of-mass of the monopole in $`^3`$ as well as performing global gauge rotations by $`\mathrm{exp}(\frac{i}{2}\mathrm{\Omega }𝜶^{}𝑯)`$. Hence these solutions are special in that they are elementary or “fundamental”: the other solutions have additional moduli that correspond to pulling the configuration apart into their fundamental constituents.

As might have been expected there are $`r`$ solutions of the form (15) where $`𝜶`$ is a simple root $`𝜶_i`$ lying at the bottom of the more general tower of solutions (24). This gives us $`i=1,\mathrm{},r`$ fundamental monopole solutions with two adjoint-valued fermion zero modes, magnetic charge $`𝜶_i^{}`$, and the topological charge $`k=𝜶_i^{}𝝋/2\pi `$. Solutions higher in the tower, with $`n>0`$, have $`2(1+nc_2)`$ fermion zero modes , as we expect for a configuration of a fundamental monopole and $`n`$ instantons. In addition to these $`r`$ fundamental monopoles, there is one other solution that is fundamental . This is solution which has a negative magnetic charge equal to the lowest root $`𝜶_0^{}𝜶_0`$ (although the solution, as we explained above is not an anti-monopole) lying in the second tower (27) with $`n=1`$ and hence with topological charge $`k=𝜶_0^{}𝝋/2\pi +1`$.

Since $`_{i=0}^rk_i^{}𝜶_i^{}=0`$,888Here $`k_i^{}`$ are the dual “Kac labels”, or co-marks, defined in Appendix A. the quantum numbers of the solutions suggest that a pure instanton solution, carrying zero magnetic charge and unit topological charge, is a composite configuration with $`k_i^{}`$ fundamental $`𝜶_i`$ monopoles, for each $`i=0,\mathrm{},r`$. This turns out to be the case  and the resulting configuration has exactly $`2c_2`$ ($`4c_2`$) exact fermionic (bosonic) zero modes as expected for a singly-charged instanton with gauge group $`G`$.

## 4 Monopole contributions to the superpotential

In this section, we will explain how the fundamental monopoles described in the last section lift the classical degeneracy of the theory parametrized by the asymptotic value of the Wilson loop $`𝝋`$ (7). The idea is to consider the low energy three-dimensional effective theory corresponding to the massless abelian components of the fields formed by integrating out all the massive fields.

For this analysis to hold we must first assume there is no root $`𝜶`$ such that $`𝝋𝜶=0`$, so that the unbroken gauge group is maximally abelian $`\text{U}(1)^r`$. We will also assume that the Wilson line VEV $`𝝋`$ lies in the fundamental region (10). After that we can integrate out (1) all non-abelian fields on $`^3\times S^1`$, and (2) all the massive Kaluza-Klein modes on $`S^1`$, i.e. the modes with non-zero Matsubara frequency $`\omega _m=m/R`$, to flow to the abelian theory on $`^3`$. We emphasize that the periodicity in $`𝝋𝝋+2\pi 𝝎^{}`$, $`𝝎^{}\mathrm{\Lambda }_W^{}`$, is a property of the full microscopic theory but not of the low-energy theory on $`^3`$. Indeed, the large gauge transformation (9) is $`x_0`$-dependent and has the effect of mixing up the massless and massive Kaluza-Klein modes.

The fields of the low energy theory consist of the Wilson loop $`𝝋`$, i.e. the component $`v_0`$ of the gauge field averaged over the circle, along with $`r`$ massless photons corresponding to the components of $`v_\mu `$ in the Cartan subalgebra of the gauge group. Along with these bosonic fields there are superpartners corresponding to the abelian components of the gluino.

It turns out to be convenient to use the fact that massless abelian gauge fields in three dimensions can be eliminated in favour of scalar fields by a duality transformation. To construct the classical effective action, we start with the action of the pure gauge theory in four dimensions and dimensionally reduce to three dimensions keeping only the abelian components of the fields. From (6), the component $`v_0`$ of the four-dimensional gauge field is replaced by $`𝝋𝑯/(2\pi R)`$ and the resulting three-dimensional effective action is999It is useful to notice that in our normalization $`\mathrm{tr}(𝒂𝑯𝒃𝑯)=𝒂𝒃`$.

$$S_{\text{cl}}=\frac{2\pi R}{g^2}d^3x\left\{\frac{1}{4\pi ^2R^2}(_\mu 𝝋)^2\frac{1}{2}(𝒗_{\mu \nu })^2+2i\overline{𝝀}\overline{\sigma }_\mu 𝒟_\mu 𝝀\right\}\frac{i\vartheta }{8\pi ^2}d^3xϵ_{\mu \nu \rho }_\mu 𝝋𝒗_{\nu \rho }.$$
(31)
In order to construct the dual description of the three-dimensional gauge field one adds a new term to the action involving a field $`𝝈`$ which serves as a Lagrange multiplier for the Bianchi identity constraint:

$$S_{\text{cst}}=\frac{i}{4\pi }d^3xϵ_{\mu \nu \rho }_\mu 𝝈𝒗_{\nu \rho }=\frac{i}{2\pi }_{S^2}𝑑x_\mu 𝝈𝑩_\mu .$$
(32)
The abelian field strength $`𝒗_{\mu \nu }`$ can now be integrated-out of the path integral as a Gaussian field to obtain the classical effective action, whose bosonic part is

$$S_{\text{cl}}^{\mathrm{bos}}=\frac{1}{2\pi R}d^3x\left\{\frac{1}{g^2}(_\mu 𝝋)^2+\frac{g^2}{16\pi ^2}\left(_\mu 𝝈+\frac{\vartheta }{2\pi }_\mu 𝝋\right)^2\right\}.$$
(33)
This can be written compactly in terms of the single complex field

$$𝒛=i(\tau 𝝋+𝝈).$$
(34)
as

$$S_{\text{cl}}^{\mathrm{bos}}=\frac{1}{8\pi ^2R}d^3x\frac{1}{\mathrm{Im}\tau }^\mu 𝒛^+_\mu 𝒛.$$
(35)
We have eliminated the $`r`$ massless photons in favour of an $`r`$-vector scalar field $`𝝈`$. Notice that since the magnetic charge $`𝒈`$ is quantized in the co-root lattice it follows from (32) that $`𝝈`$ is physically equivalent to $`𝝈+2\pi 𝝎`$ for any weight $`𝝎\mathrm{\Lambda }_W`$. Once again, we also have the freedom to perform Weyl reflections and so $`𝝈`$ is valued in the quotient

$$\frac{^r}{2\pi \mathrm{\Lambda }_WW_g},$$
(36)
to compare with $`𝝋`$ which is valued in the slightly different quotient (8). Obviously these spaces are the same for the simply-laced groups.

The fact that both (real) scalar fields $`𝝋`$ and $`𝝈`$ can be amalgamated into a single complex field $`𝒛`$ is no coincidence. Since the original four-dimensional theory was $`𝒩=1`$ supersymmetric, the effective theory written in terms of the bosonic fields $`𝝋`$ and $`𝝈`$, along with the abelian components of the gluino $`𝝀_\alpha `$, must form a representation of four-dimensional $`𝒩=1`$ supersymmetry101010corresponding to $`𝒩=2`$ in three dimensions. which must be a chiral superfield since we have taken the dual of all the vector fields. In particular the bosonic fields must be expressible in terms of a single complex field as we have found in (34).

The abelian gluino fields simply complete (35) to the supersymmetric invariant expression written in terms of the dimensional reduction of a four-dimensional $`𝒩=1`$ chiral superfield $`𝑿`$ with scalar component $`𝒛`$ and fermionic component $`𝝀_\alpha `$, the abelian component of the gluino. The supersymmetric version of (35) written in superspace is then

$$S_{\text{cl}}=\frac{1}{8\pi ^2R}d^3x\frac{1}{\mathrm{Im}\tau }𝑿^+𝑿|_{\theta \theta \overline{\theta }\overline{\theta }}.$$
(37)
Quantum effects can modify the classical expression (37). However, modifications must be consistent with $`𝒩=1`$ supersymmetry. As long as we are at a generic point in the classical moduli space, we expect to be able to integrate out all the massive fields to be left with an effective theory in terms of the superfield $`𝑿`$. The most general possible low energy effective action, i.e. involving at most two derivatives or four fermions, is

$$S_{\text{eff}}=d^3x\left\{𝒦(𝑿,𝑿^+)|_{\theta \theta \overline{\theta }\overline{\theta }}+𝒲(𝑿)|_{\theta \theta }+\overline{𝒲}(𝑿^+)|_{\overline{\theta }\overline{\theta }}\right\},$$
(38)
which involves an arbitrary $`D`$-term $`𝒦(𝑿,𝑿^+)`$ as well as a superpotential $`𝒲(𝑿)`$. It is the superpotential that is responsible for lifting the classical degeneracy and which we must determine.

In the classical theory (37) the superpotential vanishes identically. Quantum corrections will modify the theory in a complicated way depending on the couplings. However, the superpotential, by the standard arguments , must be holomorphic in the fields $`𝑿`$ and the complexified coupling $`\tau `$. In particular, up to the overall factor,111111This appears when the fields are not canonically normalized. In our case scalar fields arise from the Wilson line and the dual photon, which are dimensionless. This leads to an overall factor of $`R/g^2`$ in Eq. (46) below. the superpotential can only depend on $`R`$ through the running of $`\tau `$ via the dimensionless quantity $`R|\mathrm{\Lambda }|`$, where $`\mathrm{\Lambda }`$ is the usual Pauli-Villars scale of strong coupling effects in the pure gauge theory in $`^4`$. We intend to compute the superpotential at weak-coupling, for which $`R|\mathrm{\Lambda }|^1`$ and the VEV of the effective Higgs field (17) is large and a semi-classical analysis should be reliable. In this regime the superpotential will receive contributions from the minimal action configurations in each topological sector which have exactly two gluino zero modes; in other words from the $`r+1`$ fundamental monopoles described in the last section. As usual holomorphy then forbids any perturbative corrections to the semi-classical contributions and, as a consequence, fixes the $`R`$ dependence, a fact that ultimately will allow us to take $`R`$ to be large.

In the presence of the dual photon field $`𝝈`$, the action of the fundamental monopole associated to the root $`𝜶_j`$, $`j=0,\mathrm{},r`$, is given in terms of the VEV of the scalar field $`z`$ by

$$S_j=2\pi i\tau \delta _{j0}i\tau 𝜶_j^{}𝝋i𝜶_j^{}𝝈2\pi i\tau \delta _{j0}𝜶_j^{}𝒛.$$
(39)
Here $`\tau `$ is the complexified coupling (3).

We determine the form of the superpotential by calculating the monopole contribution to the large distance behaviour of the correlator of two components of the massless gluino field

$$𝝀_\alpha (x)𝝀_\beta (0).$$
(40)
In the background of the $`𝜶_j`$ monopole, only the component $`𝝀_\alpha 𝜶_j`$ is non-trivial; in fact from (30) one finds the long-distance behaviour to be

$$𝝀_\alpha ^{LD}(x)=4\pi 𝜶_j^{}𝒮_\mathrm{F}(xa)_\alpha ^\gamma \xi _\gamma ,$$
(41)
where $`𝒮_\mathrm{F}(x)=\sigma _\mu x_\mu /(4\pi |x_\mu |^3)`$ is the massless fermion propagator in three dimensions, $`a_\mu `$ is the position of the monopole in $`^3`$ and $`\xi _\alpha `$ are the Grassmann collective coordinates corresponding to the two supersymmetric zero modes.

In order to evaluate the contribution to the superpotential from the monopole, we need the measure for integrating over the moduli space of the monopole derived in the Appendix B. A fundamental monopole has a moduli space that is parametrized by $`a_\mu `$, the position in $`^3`$ and by the $`\text{U}(1)`$ phase angle $`0\mathrm{\Omega }2\pi `$. Along with this, there are two Grassmann collective coordinates $`\xi _\alpha `$, corresponding to the two supersymmetric zero modes. From Eq. (79) the measure is

$$𝑑\mu _{\mathrm{mon}}^{(j)}=\frac{2}{𝜶_j^2}\frac{\mu ^3R}{g^2}e^{S_j}d^3a𝑑\mathrm{\Omega }d^2\xi .$$
(42)
Performing the integrals over the phase angle and the Grassmann collective coordinates, we find that

$$𝝀_\alpha (x)𝝀_\beta (0)=\frac{2^6\pi ^3\mu ^3R}{g^2𝜶_j^2}𝜶_j^{}𝜶_j^{}e^{2\pi i\tau \delta _{j0}+𝜶_j^{}𝒛}d^3a𝒮_\mathrm{F}(xa)_\alpha ^\gamma 𝒮_\mathrm{F}(a)_{\beta \gamma },$$
(43)
Amputating this correlator we find the associated vertex in the effective action:

$$\left(\frac{2\pi R}{g^2}\right)^2\frac{2^5\pi ^3\mu ^3R}{g^2𝜶_j^2}e^{2\pi i\tau \delta _{j0}+𝜶_j^{}𝒛}(𝜶_j^{}𝝀)^2.$$
(44)
In the above, the numerical factor in the bracket reflects our normalization for the kinetic term of $`𝜶𝝀`$ which follows from (31). The vertex (44) is generated by a term in the effective potential of the form121212In order to get the correct numerical factor, notice that the fermionic component of $`𝒛`$ and the gluino $`𝝀`$ are related via $`𝝍=2^{5/2}\pi ^2g^2R𝝀`$. This follows from the fact  that the superpartner of $`𝒗_0`$ is $`(𝝀+\overline{𝝀})/\sqrt{2}`$.

$$\frac{4\pi \mu ^3R}{g^2𝜶_j^2}e^{2\pi i\tau \delta _{j0}+𝜶_j^{}𝑿}.$$
(45)
Hence, summing over the the effects of all $`r+1`$ fundamental monopoles we deduce that the monopole-generated superpotential of the theory is

$$𝒲_{\mathrm{mono}}(𝑿)=\frac{2\pi \mu ^3R}{g^2}\left(\underset{j=1}{\overset{r}{}}\frac{2}{𝜶_j^2}e^{𝜶_j^{}𝑿}+\frac{2}{𝜶_0^2}e^{2\pi i\tau +𝜶_0^{}𝑿}\right).$$
(46)
This is an affine Toda potential for an associated affine algebra. Notice that to give the usual expression for a Toda potential one can remove the pre-factors $`2/𝜶_j^2`$ by a shift in the field:

$$𝑿𝑿+\underset{j=1}{\overset{r}{}}\mathrm{ln}(𝜶_j^2/2)𝝎_j+\frac{𝝆}{c_2}\left(2\pi i\tau \underset{j=0}{\overset{r}{}}\mathrm{ln}(𝜶_j^2/2)\right),$$
(47)
where $`𝝆=_{j=1}^r𝝎_j`$ is the Weyl vector. For the simply-laced groups, the associated affine algebra is the untwisted affinization of the original Lie algebra, $`g^{(1)}`$ in Kac’s notation . While for the non-simply-laced groups the corresponding affine algebra is twisted in the way described in the Table 2. In these cases, the Kac-Dynkin diagram of the affine algebra is obtained from the Kac-Dynkin diagram of the untwisted affinization $`g^{(1)}`$ by changing long roots into short roots, and vice-versa. In Kac’s notation  this leads to the twisted affinization of a different algebra. The same superpotential has been deduced from entirely different considerations involving M theory compactified on certain 8 dimensional manifolds , although the $`2/𝜶_j^2`$ pre-factors, that we shall find crucial in order to get results for the gluino condensate that agree with other calculations, are absent. It is also interesting that the integrable systems related to the Toda potentials that we have found above are precisely those that appear in the “Seiberg-Witten theory” of the $`𝒩=2`$ gauge theory with the same gauge group in four dimensions . Naturally this is no accident since the $`𝒩=1`$ theory can be obtained from the $`𝒩=2`$ theory by soft breaking mass terms.

Importantly, although we have calculated the superpotential in the limit $`R|\mathrm{\Lambda }^1|`$, at weak coupling, there can be no additional dependence on $`R`$ and the result can be continued to any $`R`$, and in particular to the decompactification limit .

One may wonder how the superpotential relates to that calculated in  for the three-dimensional $`𝒩=2`$ supersymmetric gauge theory. The way that this superpotential arises from the $`R0`$ limit of our superpotential is explained in a slightly different context in . The point is that to take the three-dimensional limit, one should take it in such a way that the three-dimensional gauge coupling, which is classically given by $`g_3^2=g^2/(2\pi R)`$, is fixed. In other words, as $`R0`$, we should simultaneously take the limit $`g0`$ in the superpotential (46). In this limit, the additional term corresponding to the affine root is removed to give

$$𝒲_{\text{3-d}}=\frac{\mu ^3}{g_3^2}\underset{j=1}{\overset{r}{}}\frac{2}{𝜶_j^2}e^{𝜶_j^{}𝑿}.$$
(48)
In other words, in this limit, the affine Toda potential becomes the Toda potential for a non-affine algebra. This is what one expects because the affine term in the superpotential on the cylinder is generated by the additional monopole solution that only exists on the cylinder and not in $`^3`$. The genuinely three-dimensional superpotential (48) is the generalization of that of  from $`\text{SU}(2)`$ to arbitrary gauge group. Just as in the $`\text{SU}(2)`$ case, it does not have a stationary point and therefore the theory does not have a vacuum state.

## 5 Vacuum structure and the gluino condensate

The superpotential (46) gives rise to a number of supersymmetric vacua which satisfy

$$\frac{2}{𝜶_j^2}e^{𝜶_j^{}𝑿}=\frac{2}{𝜶_0^2}k_j^{}e^{2\pi i\tau }e^{𝜶_0^{}𝑿},$$
(49)
for $`j=1,\mathrm{},r`$. Writing $`𝑿=_{j=1}^ra_j𝝎_j`$ we have

$$e^{a_j}=\frac{k_j^{}𝜶_j^2e^{2\pi i\tau }}{2\kappa },$$
(50)
where $`\kappa =e^{_{j=1}^ra_jk_j^{}}`$ is determined self-consistently as the solution of the equation

$$\kappa ^{c_2}=e^{2\pi i(c_21)\tau }\underset{j=0}{\overset{r}{}}\left(\frac{k_j^{}𝜶_j^2}{2}\right)^{k_j^{}}.$$
(51)
There are consequently $`c_2`$ supersymmetric ground states given by the $`c_2`$ roots of (51) which are related by $`𝑿𝑿+2\pi i𝝆/c_2`$.131313The vector $`𝝆=_{j=1}^r𝝎_j`$ is the Weyl vector and recall that $`𝑿`$ is identified with $`𝑿+2\pi i𝝆`$ as a consequence of the fact that $`𝝈`$ is identified with $`𝝈+2\pi 𝝆`$, since $`𝝆\mathrm{\Lambda }_W`$. These vacua correspond to a fixed value of $`𝝋`$:

$$𝝋=\left(\frac{2\pi }{c_2}+\frac{g^2}{4\pi }\mathrm{ln}|\kappa |\right)𝝆\frac{g^2}{4\pi }\underset{j=1}{\overset{r}{}}\mathrm{ln}(k_j^{}𝜶_j^2/2)𝝎_j.$$
(52)
and $`c_2`$ values of $`𝝈`$ given by

$$𝝈=\frac{\vartheta }{2\pi }𝝋+\frac{\vartheta +2\pi u}{c_2}𝝆,$$
(53)
where $`u=1,2,\mathrm{},c_2`$. Notice that as expected the $`c_2`$ vacua are related by $`\vartheta \vartheta +2\pi `$.

The value of the superpotential in one of the vacua is

$$\begin{array}{cc}\hfill 𝒲_{\mathrm{mono}}& =\frac{2\pi \mu ^3R}{g^2}\frac{e^{2\pi i\tau }c_2}{\kappa }=\frac{2\pi \mu ^3R}{g^2}\frac{c_2e^{2\pi i\tau /c_2+2\pi iu/c_2}}{_{j=0}^r(k_j^{}𝜶_j^2/2)^{k_j^{}/c_2}}\hfill \\ & =2\pi R\mathrm{\Lambda }^3\frac{c_2e^{2\pi iu/c_2}}{_{j=0}^r(k_j^{}𝜶_j^2/2)^{k_j^{}/c_2}},\hfill \end{array}$$
(54)
where in the final expression we have eliminated the Pauli-Villars mass scale $`\mu `$ in favour of the Lambda parameter using the exact relation (2). The value of the gluino condensate in each vacuum can the extracted by using the general relation

$$\frac{\mathrm{tr}\lambda ^2}{16\pi ^2}=b_0^1\mathrm{\Lambda }\frac{}{\mathrm{\Lambda }}\frac{1}{2\pi R}𝒲_{\mathrm{mono}},$$
(55)
adapted to the three-dimensional superpotential. The first coefficient of the beta-function is $`b_0=3c_2`$ giving

$$\frac{\mathrm{tr}\lambda ^2}{16\pi ^2}=\frac{\mathrm{\Lambda }^3e^{2\pi iu/c_2}}{_{j=0}^r(k_j^{}𝜶_j^2/2)^{k_j^{}/c_2}}.$$
(56)
The gluino condensate can also be evaluated directly without having to rely on the identity (55). The idea is to consider the fundamental monopole contributions to the one-point function $`\frac{\mathrm{tr}\lambda ^2}{16\pi ^2}`$ in a given vacuum, say the $`u^{\mathrm{th}}`$. The contribution of the $`𝜶_j`$ monopole to the condensate in this vacuum is

$$\frac{\mathrm{tr}\lambda ^2}{16\pi ^2}_{j\text{-mono}}=𝑑\mu _{\mathrm{mon}}^{(j)}\frac{\mathrm{tr}\lambda ^2}{16\pi ^2}|_{j\text{-mono}}.$$
(57)
To evaluate (57), we can use the normalization of the adjoint fermion zero modes from Ref.

$$d^3ad^2\xi \frac{\mathrm{tr}\lambda ^2}{16\pi ^2}|_{j\text{-mono}}=\frac{g^2\mathrm{Re}S_j}{8𝜶_j^2\pi ^3R}.$$
(58)
Computing the remaining integral over the phase angle gives

$$\frac{\mathrm{tr}\lambda ^2}{16\pi ^2}_{j\text{-mono}}=\frac{\mu ^3\mathrm{Re}S_j}{4\pi ^2𝜶_j^2}e^{S_j}.$$
(59)
In the supersymmetric vacua

$$S_j=2\pi i\tau \mathrm{ln}\left(\frac{k_j^{}𝜶_j^2}{2\kappa }\right)$$
(60)
and so inserting the value for $`\kappa `$ in (51) we have

$$\begin{array}{c}\hfill \frac{\mathrm{tr}\lambda ^2}{16\pi ^2}_{j\text{-mono}}=\frac{k_j^{}\mathrm{\Lambda }^3e^{2\pi iu/c_2}}{c_2}\frac{1}{_{j=0}^r(𝜶_j^2k_j^{}/2)^{k_j^{}/c_2}}.\end{array}$$
(61)
Summing over the contributions from the $`r+1`$ fundamental monopoles gives (56).

We conclude the section with the observation that in the supersymmetric vacua the $`r+1`$ fundamental monopoles have equal topological charge

$$𝜶_j\frac{𝝋}{2\pi }=1𝜶_0\frac{𝝋}{2\pi }=\frac{1}{c_2},$$
(62)
(for $`j=1,\mathrm{},r`$) independent of $`j`$. In addition, as we have discussed in §3 the configuration which becomes the singly-charged instanton in the uncompactified theory is obtained by considering a multi-monopole solution which consists of $`k_j^{}`$ of the $`j^{\mathrm{th}}`$ fundamental monopole. In this very precise sense they realize the old dream of thinking of the instanton in terms of a set of constituents, or instanton quarks . It was anticipated that the instanton quarks would cause, or at least play a major rôle in, confinement. In the theory on the cylinder this old idea again receives confirmation. Notice that in the quantum vacuum states the dual photon becomes massive which is equivalent to the confinement of the original abelian electric photons.

Appendix A: Some Lie algebra conventions

In this Appendix we give a brief review of particular details of Lie algebras that we will need. For more details on Lie algebras the reader may consult Refs..

Let $`\{H^i\}`$ be a maximal set of simultaneously diagonalizable, mutually commuting generators, $`[H^i,H^j]=0`$. The indices $`i,j`$ run from 1 to $`r`$, the rank of the Lie algebra. We normalize the Cartan generators to one,

$$\mathrm{tr}(H^iH^j)=\delta ^{ij},$$
(63)
and often think of the $`r`$-vector $`𝑯`$. The remainder of the generators are the step operators $`E_𝜶`$ with

$$[𝑯,E_𝜶]=𝜶E_𝜶.$$
(64)
The normalization condition (63) makes the length squared of any long root to be equal to $`2`$.

We will denote a set of simple roots as $`𝜶_j`$, $`j=1,\mathrm{},r`$. These span the root lattice $`\mathrm{\Lambda }_R`$. The lowest root is then denoted as $`𝜶_0`$. The co-roots are defined via

$$𝜶^{}\frac{2}{𝜶^2}𝜶.$$
(65)
and these span the co-root lattice $`\mathrm{\Lambda }_R^{}`$. The weight lattice $`\mathrm{\Lambda }_W`$ is dual to the co-root lattice and is spanned by the fundamental weights $`𝝎_j`$ where

$$𝝎_i𝜶_j^{}=\delta _{ij}.$$
(66)
Similarly one can define the co-weight lattice $`\mathrm{\Lambda }_W^{}`$ which is dual to the root lattice and is spanned by the co-weights $`𝝎_i^{}`$ where

$$𝝎_i^{}\frac{2}{𝜶_i^2}𝝎_i.$$
(67)
We will also need to define the dual Kac labels, or co-marks, $`k_i^{}`$. By definition $`k_0^{}=1`$ and the remaining co-marks are given by the expansion of the lowest co-root in terms of the co-simple-roots:

$$𝜶_0^{}=\underset{i=1}{\overset{r}{}}k_i^{}𝜶_i^{}.$$
(68)
Finally

$$c_2\underset{i=0}{\overset{r}{}}k_i^{}$$
(69)
is the dual Coxeter number. (The Kac labels, or marks, and Coxeter number are similarly defined but will not be needed here.)

In Table 3 we summarize all the Lie algebra data that we need. As well as listing the dual Kac labels and dual Coxeter number we also list the root lengths $`𝜶_j^2`$ for $`j=0,\mathrm{},r`$. (Note that the set of dual Kac labels and root lengths are ordered in the same way.)

Appendix B: The monopole collective coordinate measure

In this appendix we briefly discuss the measure for integrating over the collective coordinates of a fundamental monopole. A fundamental monopole has a moduli space that is identical to the BPS monopole in $`\text{SU}(2)`$. Therefore, it is parametrized by $`a_\mu `$, the position in $`^3`$ and by the $`\text{U}(1)`$ phase angle $`0\mathrm{\Omega }2\pi `$. Along with this, there are two Grassmann collective coordinates $`\xi _\alpha `$, corresponding to the two supersymmetric zero modes. The measure for integrating over the monopole moduli space is obtained in the standard way by changing variables in the path integral from field fluctuations around the monopole to the monopole’s collective coordinates:

$$𝑑\mu _{\mathrm{mon}}=\mu ^3e^S\frac{d^3a}{(2\pi )^{\frac{3}{2}}}J_a_0^{2\pi }\frac{d\mathrm{\Omega }}{(2\pi )^{\frac{1}{2}}}J_\mathrm{\Omega }\frac{d^2\xi }{J_F},$$
(70)
where $`S`$ is the monopole action (39) and $`\mu `$ is the Pauli-Villars mass scale. The Jacobian factors $`J_a`$ and $`J_F`$ were calculated in :

$$J_a=(\mathrm{Re}S)^{\frac{3}{2}},J_F=2\mathrm{R}\mathrm{e}S,$$
(71)
and $`S`$ is the monopole action. The remaining Jacobian $`J_\mathrm{\Omega }`$ is given by

$$J_\mathrm{\Omega }=\frac{2\pi R(\mathrm{Re}S)^{\frac{1}{2}}}{𝜶𝝋}.$$
(72)
To derive this, we start with the general expression for the bosonic zero mode

$$Z_m=\frac{v_m^{\left(\mathrm{\Omega }\right)}}{\mathrm{\Omega }}+D_m\mathrm{\Lambda },$$
(73)
where $`v_m^{(\mathrm{\Omega })}`$ is the $`\mathrm{\Omega }`$-rotated monopole solution in the singular gauge,

$$v_m^{\left(\mathrm{\Omega }\right)}=e^{i\mathrm{\Omega }\tau ^3}v_me^{i\mathrm{\Omega }\tau ^3},$$
(74)
and $`D_m\mathrm{\Lambda }`$ is added to keep the zero mode in the covariant background gauge. Since

$$\frac{v_m^{\left(\mathrm{\Omega }\right)}}{\mathrm{\Omega }}=i[\frac{1}{2}𝜶^{}𝑯,v_m],$$
(75)
the choice of $`\mathrm{\Lambda }`$ is obvious (recall (16)):

$$\mathrm{\Lambda }=\frac{2\pi R}{𝜶𝝋}\mathrm{\Phi }^c\tau ^c\frac{1}{2}𝜶^{}𝑯.$$
(76)
This gives

$$Z_m=\frac{2\pi R}{𝜶𝝋}D_m(\mathrm{\Phi }^c\tau ^c)=\frac{2\pi R}{𝜶𝝋}v_{m0},$$
(77)
and

$$J_\mathrm{\Omega }\sqrt{Z_m|Z_m}=\frac{2\pi R(\mathrm{Re}S)^{\frac{1}{2}}}{𝜶𝝋}.$$
(78)
Gathering all factors together, we find that the measure is

$$\frac{\mu ^3R}{g^2}\frac{2}{𝜶^2}e^Sd^3a𝑑\mathrm{\Omega }d^2\xi .$$
(79)
In contradistinction with the three-dimensional calculation of , our present calculation is locally four-dimensional, i.e. in the path integral we have integrated over the fluctuations around the monopole configuration in $`^3\times S^1`$. Thus, the UV-regularized determinants over non-zero eigenvalues of the quadratic fluctuation operators cancel between fermions and bosons due to supersymmetry as in Ref. . The ultra-violet divergences are regularized in the Pauli-Villars scheme, which explains the appearance of the Pauli-Villars mass scale $`\mu `$.


text:
# The preservation of the individuality of 3d atoms in a solid

## Abstract

On basis of analysis of experimental results for more than 200 compounds with 3d and 4f elements we conjecture that atoms with unfilled 3d and 4f shells preserve much of their atomic properties, manifested by the discrete electronic structure, even then when they become the part of a solid. As a consequence, electronic and magnetic properties of the 3d-ion containing compounds are strongly affected by the existence of the atomic-like crystal-field fine electronic structure.

PACS No: 71.10; 75.10.Dg,

Keywords: strongly-correlated electron systems, crystal field, atomic physics

Receipt date: Phys.Rev.Lett. 30.11.1999

The discovery of the high-temperature superconductivity in the copper oxides has revealed the enormous shortage of our general understanding of the 3d-ion compounds. For example, the insulating state of La2CuO4 contradicts the standard band-structure result that predicts it to be metal.1 This dramatic breakdown of the ordinary band-energy theory has been known already for years for 3d-ion monooxides and it was Sir N.F.Mott who has realized it already 50 years ago (due to him the insulating 3d compounds are presently known as Mott insulators). His problem why NiO, for instance, having unfilled 3d shell is insulator is still not clear. Different reparations of the conventional band-structure theory, that treats d-electron states to form the continuum energy band do not lead to the consistent picture for 3d-ion systems. On basis on analysis of more than 100 compounds containing 3d elements we strongly believe that the incorrect treatment of the 3d atom is the reason for it. By this Letter we put a conjecture that 3d elements even then when they become the part of a solid preserve much of their atomic properties similarily to the understanding of the 4f rare-earth systems.

By atomic properties we understand the existence of the discrete energy spectrum (with the energy separation even below 1 meV) and by this conjecture we say that this discrete atomic-like electronic structure is preserved when the 3d atom becomes the part of a solid. This discrete electronic structure is superimposed on the electronic structure of the whole compound. This atomic-like structure predominantly determines the electronic, magnetic and transport properties as well as their temperature dependence. The explanation of electronic, magnetic and transport properties of solids is the main goal of the solid-state physics. The possibility of calculations of the temperature dependence of macroscopic physical properties of a solid is the great advantage of the present atomic-based model as it is possible for 4f systems.

Coming to details, our conjecture means that n d electrons in the unfilled 3d shell form, like in the atom, a highly-correlated electron system 3dn by means of intra-atomic interactions. This object, having own spin and orbital momentum, interacts with the surrounding charge and spin. As an example, let consider LaCoO3. In accordance with its insulating state we have ionic configurations: La3+Co3+O$`{}_{}{}^{2}{}_{3}{}^{}`$. The La3+ and O2- ions are largely inactive in the electronic and magnetic properties having the full Xe-like and Ne-like configuration though they are taking important role in the bonding (via conventional electrostatic interactions, also multipolar) and the formation of the solid due to the electronic charges. Then we have to consider the discrete energy spectrum of the Co3+ ion (3d6 electronic system) that by intra-atomic interactions takes the term 5D as the ground term (two Hund’s rules). This ground term being 25-fold degenerated is split by (multipolar) electrostatic interactions (Stark-like effect) and in case of magnetically-ordered systems, not the case of LaCoO3, by Zeeman-like effect. Of course, for the detailed discussion we need to know the exact charge and spin distribution (the main goal of local-density approximation theories). It is still the unsolved problem in the solid-state physics. There is, however, a solution of this tremendous problem. We can learn a lot about the splitting and the ground state already from the local symmetry of the multipole electrostatic interactions (the crystal electrostatic field) with the use of the group theory. In refs 2 and 3 we have shown that in the case of the perovskite structure relevant to LaCoO3 the ground state of the Co3+ ion in the slightly-distorted octahedral symmetry is a nonmagnetic singlet. For getting of this singlet taking into account the intra-atomic spin-orbit coupling is essential. This atomic-like explanation of the 50-years lasting problem of the low-temperature diamagnetism and its temperature transformation to the paramagnetic state deserves on the special attention due to its physical simplicity and the good foundation within physical concepts. Moreover, this our solution leads to the substantial unification of atomic and solid-state physics.

The scientific intriguity of LaCoO3 is related with the experimental fact of the drastic violation of the theoretical S=2 temperature dependence of the paramagnetic susceptibility at low temperatures, i.e. with the violation of the Curie-Weiss law. According to us this drastic violation of the Curie-Weiss law is related with the existence of the discrete energy states. In case of LaCoO3 there are 15 discrete states  within 300 meV (5 times value of the spin-orbit coupling). It yields the average energy separation of 20 meV. Obviously, the existence of such atomic-like fine electronic structure affects enormously electronic and magnetic properties of the whole compound. For the Mn3+ ion in the octahedral nearest-neighbour oxygen surrounding 10 states of the 5Eg subterm are contained within 10 meV . The extremally small energy separation occurs for the 3dn systems with the odd number of d electrons. For these systems the Kramers doublet is the charge-formed ground state. This Kramers degeneracy is later spontaneously removed by interactions involving the spin, i.e. with the breaking the time-reversal symmetry and the formation of the magnetic state.

We can ask: ”Is this atomic idea a new one in the solid-state physics?” Yes and no. No, as most of experimentalists naturally discuss their results in terms of local properties. Yes, as according to our knowledge noone has been able to resist to presently-in-fashion solid-state physics theories that simply ignore the existence of the atom in the solid arguing that the solid is so many-body object and that there are so strong intersite correlations that the individuality of atoms is lost. In the standard band-structure calculations the d electrons are taken as itinerant forming a band of about 5 eV width. In the band there is a continuum of the energy states within 5 eV. No, as there are some text books written about the crystal field, let mention a book of Abragam and Bleaney or Ballhausen . Yes, as they applied the CEF approach to some diluted systems, not to the concentrated ones. Yes, as they have not been consequent enough and by discussing different crystal-field approaches (weak, strong, …) with further concepts they largely washed up the original idea. Please note that in the strong CEF approach the n 3d electrons are treated as largely independent, i.e. they do not form the highly-correlated 3dn system in contrary to the present model. Our approach corresponds to the weak crystal-field approach but we point out the fundamental importance of the intra-atomic spin-orbit coupling, despite of its relative weakness for the 3d ions . Also yes, as at present this atomic-like picture is enormously prohibited in the leading physical journals and a little is said about the discrete states in the magnetic and strongly-correlated electron system conferences. We understood our approach as the continuation of (some) ideas of Bethe, Kramers, Van Vleck, Mott, Anderson, Hubbard, ….who pointed out the importance of local-scale effects on magnetic and electronic properties.

The existence of these discrete states, with the energy separation below 1 meV has been already well evidenced for conventional rare-earth systems (4f shell) though strong discussion is going on about their existence in anomalous rare-earth systems, namely with Ce and Yb. The good description  of electronic and magnetic properties of intermetallics ErNi5 and NdNi5 indicates on the substantial preservation of the individuality of the Er3+ and Ni3+ ions also in intermetallic compounds. For description of the intermetallics the atomic-like approach has been extended to the individualized-electron (IND-E) model that considers the coexistence of (4f n)localized- and itinerant-electronic subsystems. Here we should mention a surprisingly good description within the IND-E model of magnetic and electronic properties of the actinides intermetallics UPd2Al$`_3,`$ UGa2 and NpGa2  as originating from the discrete states of the U3+/Np3+ ions. Macroscopic properties can be obtained at the quantitative level from the microscopic ones by the direct multiplification by the number of the transition-metal ions involved (to be specific, the molar heat capacity value, for example, is obtained from the atomic value via Avogadro number). It is worth noting that our approach reveals very strong correlation between the local magnetism, the local crystallographic symmetry (Jahn-Teller effect) and the fine electronic structure.

We would like to add, preceding unfounded critics, that we do not claim that everything can be explained only by single atoms but our point is that the proper, i.e. physically adequate starting point for the discussion of properties of the solid containing the open shell elements is the consideration of its atomic states. Our numerous computer experiments point out that e.g. the orbital moment has to be unquenched in the solid-state physics of 3d-ion containing compounds and our approach enables it. For instance, we have derived the orbital moment in NiO to be 0.54 $`\mu _B`$ what amounts to 20 % of the total moment (2.53 $`\mu _B`$) . Moreover, one should not consider our approach as the treatment of an isolated atom - we clearly discuss the kation octahedra. The perovskite structure, for instance, is built up from the corner sharing kation octahedra.

In conclusion, on basis of the extended analysis of experimental results for the great number of compounds (more than 200, including 4f and 5f compounds) we put a conjecture that in compounds containing atoms with unfilled 3d/4f/5f shells there exists the discrete electronic structure associated with quasi-atomic states of the involved ions. The existence of such the structure causes dramatic changes of the low-temperature electronic and magnetic properties like the formation (or not) of the local magnetic moment and its long-range magnetic order, temperature dependence of the magnetic suceptibility and of the heat capacity \[2,6-9\].

The note added during the referee process (7.02.2000). For the better illustration of our point of view the reader is asked to look into recent Phys.Rev.Lett. papers. In Ref. 11 authors, considering states of two 3d electrons of the V3+ ion in V2O3, came out with the continuum electronic structure spread over 2.5 eV (Figs 2 and 3). In Ref. 12 the continuum electronic structure for six 3d electrons in FeO spreads over 8 eV (Fig. 8). By this Letter we put the conjecture that in both cases there are crystal-field discrete energy states as have been discussed in Refs 2 and 3 following the original idea of Bethe from 1929. In FeO, in the paramagnetic state, quite similar structure to that presented in Refs 2 and 3 is realized.