# Two-scale analysis of the 𝑆⁢𝑈⁢(𝑁) Kondo Model

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## Abstract

We show how to resolve coherent low-energy features embedded in a broad high-energy background by use of a fully self-consistent calculation for composite particle operators. The method generalizes the formulation of Roth, which linearizes the dynamics of composite operators at any energy scale. Self-consistent equations are derived and analyzed in the case of the single-impurity $`SU(N)`$ Kondo model.

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The development of effective methods for describing correlated electron systems has been the subject of intensive activity over the last decade, spurred by the experimental discoveries of the heavy fermion systems, the high-temperature superconductivity and, generally, a revival of interest in transition metal-oxide physics .

The Roth method for the correlation problem  in the context of the Hubbard model  is based on an ansatz which reduces the dynamics of field operators to a linearized one. The essential idea is to select a basis of fermionic operators $`\psi _i`$, write their equations of motion which involve operators $`J_i`$, and then close these equations by projecting $`J_i`$ onto the basis by using the Roth projector $`𝒫`$ defined by

$$𝒫\left(J_l\right)=\underset{rs}{}\{J_l,\psi _r^{}\}I_{rs}^1\psi _s$$
(1)   
where $`I_{rs}=\{\psi _r,\psi _s^{}\}`$, with $`\{\mathrm{\_},\mathrm{\_}\}`$ denoting the anticommutator. In this approach the determination of the Green’s functions is then reduced to the evaluation of certain static thermal averages: $`\{\psi _r,\psi _s^{}\}`$ and $`\{J_l,\psi _r^{}\}`$. When these parameters are connected to matrix elements of the Green’s functions associated to the basis, one has a self-consistent scheme for their calculation. However, this is often not the case, and further approximations are introduced for their evaluation. The application of this method, as well as similar methods , has recently been reviewed by Mancini and collaborators . Through careful comparison with existing numerical data, they concluded that good results for many physical quantities are obtained by requiring that the Green’s functions fullfil exact equal-time identities accompanying the fermionic character of the operators.

In spite of its intuitive appeal, there are several serious difficulties with the Roth’s method. Recent advances in the study of correlated electron systems converge upon a picture of the one-particle Green’s function made up of incoherent broad spectral features in addition to more dispersive quasi-particle bands which exist at lower energies . The Roth approach describes the Green’s functions in terms of a finite number of sharp poles which are a poor description of the incoherent structure of the high-energy spectra. Also, the presence of low-energy features embedded in a broad high-energy background precludes the straightforward extension to low-energy scales of this approach. Indeed, low-energy features cannot be resolved increasing the size of the basis. Increasing the size of the basis only amounts to calculating self-consistently a larger number of spectral moments  which are dominated by high-energy contributions. A clear example of this dramatic failure is provided by the Kondo impurity model, where it has been proved impossible to derive the existence of a Kondo resonance in the spectra within a projection scheme.

In this Letter, we present a generalization of Roth’s projection technique which overcomes the limitations discussed above and, as an illustration of the technique, we investigate the single-impurity $`SU(N)`$ Kondo model . Our goal is to introduce a general technique in a simple context which is well understood, but so far has not been successfully treated by techniques based on the equations of motion. We will demonstrate that our method reproduces all the well-known spectral features of the impurity model.

The method carries out the following steps. (i) In the first step, we write the equations of motion for the operators of physical interest in terms of higher order ones (or *composite operators*). Similarly, we express the Green’s functions of interest in terms of the Green’s functions of the composite operators. The composite operators should not have components on the physical fields at high energies. (ii) Then, we evaluate the Green’s functions of the composite operators by a technique which is valid at high energies, such as the mode-coupling approximation . Use of the mode-coupling approximation is motivated by the fact that it more clearly reflects that the high-energy part of the spectra is quite incoherent. At this stage, we divide the composite operators into (a) a high-energy part, described by the mode-coupling approximation, and (b) a low-energy part, to be determined by a non-perturbative closure of the equations of motion. The necessity for this step is checked by writing the expressions for the moments and noting that the mode-coupling approximation fails to give the spectral weights, as expected from an independent evaluation of the moments. (iii) The low-energy closure of the equations of motion is dictated by the physics of the problem and is inspired by the successes of the slave boson techniques . It is a simple quasi-particle theory which involves unknown parameters such as the low-energy spectral weights. The self-consistent determination of the low-energy parameters completes the full determination of the physical Green’s functions.

The $`SU(N)`$ Kondo model is described by the following Hamiltonian:

$$H=\underset{𝐤,𝐤^{}}{}c^{}(𝐤)\left[\delta _{\mathrm{𝐤𝐤}^{}}\epsilon _c(𝐤)+2J_\mathrm{K}\frac{1}{NN_s}\stackrel{}{\tau }_N\stackrel{}{n}^d\right]c(𝐤^{})$$
(2)   
where $`c(𝐤)`$ denotes the conduction electron operator, and $`\stackrel{}{n}^d`$ represents the spin operator at the impurity site ($`\stackrel{}{n}^d\stackrel{}{n}^d=N(N+1)/2`$). $`\epsilon _c(𝐤)`$ and $`J_\mathrm{K}`$ are the conduction electron energy and the Kondo coupling, respectively. $`N_s`$ is the number of atomic sites of the host metal responsible for the orbitals which form the conduction band. $`\tau _N^a`$ are the $`N^21`$ traceless generators of $`SU(N)`$ ($`\stackrel{}{\tau }_N\stackrel{}{\tau }_N=2(N^21)/N`$). From (2), we have

$$\mathrm{i}\frac{}{t}c(𝐤)=\epsilon _c(𝐤)c(𝐤)+2J_\mathrm{K}\frac{1}{NN_s}\underset{𝐪}{}\stackrel{}{\tau }_N\stackrel{}{n}^dc(𝐪)$$
(3)   
Next, we introduce the Composite Heisenberg Field Operator:

$$\psi ^{}=(\psi _1^{},\psi _2^{})=(c_0^{},2\frac{1}{N}c_0^{}\stackrel{}{\tau }_N\stackrel{}{n}^d)$$
(4)   
where $`c_0=\frac{1}{\sqrt{N_s}}_𝐪c(𝐪)`$ is the electron at the impurity site. The field $`\psi _2`$ in (4) abides by the criterion required by the method in (i). In fact, when $`\{\psi _2,\psi _1^{}\}`$ is regarded as the scalar product of the field $`\psi _2`$ with the field $`c_0`$, there is no component of $`\psi _2`$ on $`c_0`$ at any energy scale since $`\{\psi _2,\psi _1^{}\}=0`$. Then, using the equation (3) we can express the Green’s functions of the first field in terms of the Green’s function for the composite operator $`\psi _2`$. We have

$`G_{11}(\omega )`$ $`=`$ $`\mathrm{\Gamma }_0(\omega )+J_\mathrm{K}^2\mathrm{\Gamma }_0(\omega )G_{22}(\omega )\mathrm{\Gamma }_0(\omega )`$ (5)   
$`G_{12}(\omega )`$ $`=`$ $`J_\mathrm{K}\mathrm{\Gamma }_0(\omega )G_{22}(\omega )`$ (6)   
where $`G_{\alpha \beta }(\omega )`$ is the thermal Green’s function associated with the basis in (4) and $`\mathrm{\Gamma }_0(\omega )=\frac{1}{N_s}_𝐪\frac{1}{\omega \epsilon _c(𝐪)}`$ is the free propagator of the field $`c_0`$. The total spectral weight attached to the second composite field $`\psi _2`$ is

$$I_{22}=4\frac{N+1}{N^2}+4K_D$$
(7)   
where the Kondo amplitude $`K_D=\psi _1\psi _2^{}=2\frac{1}{N^2}\psi _1^{}\stackrel{}{\tau }_N\psi _1\stackrel{}{n}^d`$ describes the binding between the localized spin and the spin excitations of the field $`c_0`$. In order to resolve low-energy features embedded in a high-energy background, we write

$$G_{22}(\omega )=G_{22}^H(\omega )+G_{22}^L(\omega )$$
(8)   
where $`G_{22}^H(\omega )`$ keeps the information about the band structure and is not sensitive to features which are small with respect to the bandwidth $`2D`$. In contrast, $`G_{22}^L(\omega )`$ mostly takes coherent contribution from low energies and depends only weakly on the high-energy part of the spectrum. Such a decomposition corresponds to decomposition of the composite field $`\psi _2`$ as $`\psi _2=\psi _2^H+\psi _2^L`$, with $`\psi _2^H`$ giving rise to incoherent broad features, whereas $`\psi _2^L`$ emerges as an observable quasi-particle at low energies.

In the high-energy regime, time-dependent correlation functions can be treated within the mode-coupling approximation in terms of electron-hole and charge-spin fluctuations. By use of mode-coupling in the paramagnetic case, we have for the time ordered Green’s function $`S_{22}^H(\omega )`$:

$$S_{22}^H(\omega )=8\frac{N^21}{N^3}\frac{\mathrm{i}}{2\pi }𝑑\mathrm{\Omega }S_{11r}(\omega \mathrm{\Omega })S_{11}(\mathrm{\Omega })$$
(9)   
where

$$S_{11r}(t_i,t_j)=𝒯\left[n_r^d(t_i)n_r^d(t_j)\right]r=1,\mathrm{},N^21$$
(10)   
The spectral weight absorbed by the propagator $`G_{22}(\omega )`$ in the mode-coupling form (9) is $`4(N+1)/N^2`$. For simplicity, we take the atomic limit for the Bose propagator, so that $`G_{22}^H(\omega )=4\frac{N+1}{N^2}G_{11}(\omega )`$. Other treatments for the Bose propagators would not substantially affect our results for the fermionic spectral function.

From the Hamiltonian (2) it is direct to derive

$`\mathrm{i}{\displaystyle \frac{}{t}}\psi _2=2{\displaystyle \frac{1}{N}}\stackrel{}{\tau }_N\stackrel{}{n}^dc_\epsilon +2J_\mathrm{K}{\displaystyle \frac{1}{N}}\stackrel{}{\tau }_N\stackrel{}{n}^d\psi _2`$ (11)   
$`+8\mathrm{i}f_{abc}^NJ_\mathrm{K}{\displaystyle \frac{1}{N^2}}\tau _N^a\left[c_0^{}\tau _N^bc_0\right]n_c^dc_0`$ (12)   
where $`f_{abc}^N`$ are the structure constants of the $`SU(N)`$ Lie algebra ($`[\tau _N^a,\tau _N^b]=2\mathrm{i}f_{abc}^N\tau _N^c`$) and $`c_\epsilon =\frac{1}{\sqrt{N_s}}_𝐪\epsilon _c(𝐪)c(𝐪)`$. It is worth noting that the source (12) has a direct component on the field $`c_0`$ ($`2J_\mathrm{K}/N\stackrel{}{\tau }_N\stackrel{}{n}^d\psi _2=4J_\mathrm{K}(N+1)/N^2c_0+\mathrm{}`$) which disappears for $`N\mathrm{}`$ being the coefficient $`4J_\mathrm{K}(N+1)/N^2`$ (for $`N=2`$, $`2J_\mathrm{K}/N\stackrel{}{\tau }_N\stackrel{}{n}^d\psi _23J_\mathrm{K}c_02J_\mathrm{K}\psi _2`$).

In the low-energy regime, we assume the following dynamics for the field $`\psi _2`$:

$$\mathrm{i}\frac{}{t}\psi _2^L=\mathrm{}\psi _1$$
(13)   
This corresponds to the physical assumption that at low energies (i.e., at energies much smaller than $`J_\mathrm{K}`$ and $`D`$) we have a quasi-particle theory. Indeed, the ansatz in (13) can be described as an application of Roth’s projection idea to a field $`\psi _2^L`$ which has most of its spectral weight at low energies. Thus, the high-energy spectral weight is already accounted for by the mode-coupling approximation. This is the second main departure from the original Roth approach, where an equation of motion for the field $`\psi _2`$ would have been projected onto $`\psi _1`$ and $`\psi _2`$ itself. This field would have spectral weight at all frequencies (e.g., $`4(N+1)/N^2`$) and from it a Kondo scale cannot be estimated. Once again, noteworthy is the fact that the basis defined in (4) alone is inadequate to capture both low- and high- energy physics of the Kondo model once a Roth truncation is realized. At this level of approximation, in the scattering matrix (i.e., $`J_\mathrm{K}^2G_{22}(\omega )`$ ) there is only one energy scale that cannot mimic a crossover between the two regimes. This is set by $`I_{22}`$ where the high-energy spectral weight (i.e., $`4(N+1)/N^2`$) prevents the low-energy scale from emerging.

By combining (3) and (13) it is direct to show that

$$G_{22}^L(\omega )=\frac{I_{22}^L}{\omega J_\mathrm{K}^2I_{22}^L\mathrm{\Gamma }_0(\omega )}$$
(14)   
being $`\mathrm{}=J_\mathrm{K}I_{22}^L`$, after projecting (13) on the field $`\psi _1`$. We have defined $`I_{22}^L`$ as the spectral weight of $`G_{22}(\omega )`$ in the low-energy region. Also, it is implicitly assumed that $`\{\psi _2^L,\psi _2^H\}=0`$ because they span different energy sectors of the Hilbert space. In conclusion, we have

$`G_{11}(\omega )`$ $`=`$ $`{\displaystyle \frac{\mathrm{\Gamma }_0(\omega )}{14\frac{N+1}{N^2}J_\mathrm{K}^2\mathrm{\Gamma }_0^2(\omega )}}`$ (15)   
$`+`$ $`{\displaystyle \frac{J_\mathrm{K}^2\mathrm{\Gamma }_0^2(\omega )}{14\frac{N+1}{N^2}J_\mathrm{K}^2\mathrm{\Gamma }_0^2(\omega )}}{\displaystyle \frac{I_{22}^L}{\omega J_\mathrm{K}^2I_{22}^L\mathrm{\Gamma }_0(\omega )}}`$ (16)   
$`G_{12}(\omega )`$ $`=`$ $`{\displaystyle \frac{4\frac{N+1}{N^2}J_\mathrm{K}\mathrm{\Gamma }_0^2(\omega )}{14\frac{N+1}{N^2}J_\mathrm{K}^2\mathrm{\Gamma }_0^2(\omega )}}`$ (17)   
$`+`$ $`{\displaystyle \frac{J_\mathrm{K}\mathrm{\Gamma }_0(\omega )}{14\frac{N+1}{N^2}J_\mathrm{K}^2\mathrm{\Gamma }_0^2(\omega )}}{\displaystyle \frac{I_{22}^L}{\omega J_\mathrm{K}^2I_{22}^L\mathrm{\Gamma }_0(\omega )}}`$ (18)   
$`G_{22}(\omega )`$ $`=`$ $`{\displaystyle \frac{4\frac{N+1}{N^2}\mathrm{\Gamma }_0(\omega )}{14\frac{N+1}{N^2}J_\mathrm{K}^2\mathrm{\Gamma }_0^2(\omega )}}`$ (19)   
$`+`$ $`{\displaystyle \frac{1}{14\frac{N+1}{N^2}J_\mathrm{K}^2\mathrm{\Gamma }_0^2(\omega )}}{\displaystyle \frac{I_{22}^L}{\omega J_\mathrm{K}^2I_{22}^L\mathrm{\Gamma }_0(\omega )}}`$ (20)   
At this stage of the method, once $`I_{22}^L`$ is evaluated, the problem is solved, as in point (iii) referred to above. From Eq. (7) it is clear that $`I_{22}^L`$ is connected to $`K_D`$. However, it is crucial to note that it represents the low-energy spectral weight and is a distinct object in respect to the $`K_D`$ parameter which also contains contributions from energies of the order $`J_\mathrm{K}`$. For the determination of this low-energy scale, we need to call upon some self-consistent condition. Evaluating the Kondo amplitude $`K_D`$ using $`G_{12}(\omega )`$

$$K_D=T\underset{n}{}G_{12}(i\omega _n)\omega _n=(2n+1)\pi T$$
(21)   
and inserting this into Eq. (7), we give a relation between $`I_{22}`$ and $`I_{22}^L`$ of the form $`I_{22}=F\left[I_{22}^L\right]`$. To get the self-consistent equation, we estimate $`I_{22}^H=F\left[I_{22}^L=0,T=J_\mathrm{K}\right]`$ which results in an equation for the low-energy spectral weight of the form $`I_{22}^L=I_{22}I_{22}^H`$. In other words, we choose $`J_\mathrm{K}`$ as the energy above which the one-particle Green’s function is made up of incoherent high-energy contributions with no relevant temperature dependence. While the equations resemble the slave boson equations, they differ in a significant way from them. These equations do not introduce additional redundant phases and Lagrange multipliers, and avoid all the difficulties associated with the treatment of the gauge fields. The slave boson method has been very successful in obtaining low-energy information. High-energy information can also be obtained by performing fluctuations around the mean-field solutions, but this gets increasingly difficult particularly in lattice models .

We now present some results. For the numerical solution of the equations we used a constant density of states $`\rho =\frac{1}{2D}\theta \left(D|\omega |\right)`$ for the field $`c_0`$ so that $`\mathrm{\Gamma }_0^R(\omega )=\frac{1}{2D}\mathrm{ln}|\frac{D+\omega }{D\omega }|\mathrm{i}\pi \frac{1}{2D}\theta \left(D|\omega |\right)`$. In Figs. 1 and 2, the Kondo amplitude $`K_D`$ and $`I_{22}^L`$ are shown as functions of the temperature for $`J_\mathrm{K}=0.08`$ and $`N=2`$. $`D`$ has been set equal to $`1`$. In Fig. 2 we also show the solution for $`N=\mathrm{}`$ and the one after replacing $`I_{22}^H=F\left[I_{22}^L=0,T=J_\mathrm{K}\right]`$ with $`I_{22}^H=F\left[I_{22}^L=0\right]`$. Both these solutions give a spurious transition at a characteristic temperature which is the signature of the Kondo crossover in the exact solution. As in the slave boson approximation, this is due to the absence of a small inhomogeneous term which is present in our method and mimics mixing effects between high- and low- energy contributions. The quantities in Fig. 2 coincide only in the limit of large spin degeneracy (i.e., $`N\mathrm{}`$) where the method recovers the exact results . Our numerical estimate for the Kondo temperature $`T_\mathrm{K}`$ agrees well with the exact solution . At this temperature ($`T_\mathrm{K}0.002`$), $`I_{22}^L`$ has a change in the concavity of its slope when plotted as a function of the temperature. In Fig. 3, we present the spectral density $`\sigma _{22}(\omega )=\left(\frac{1}{\pi }\right)\mathrm{}\left[G_{22}^R(\omega )\right]`$ for two different temperatures. Again, it is clear that at high temperatures (i.e., $`TJ_\mathrm{K}`$) only a high-energy incoherent background is left. A well-defined singlet excitation mode no longer exists, even if some residual spin-spin interaction persists being energetically favored by a finite bandwidth (i.e., $`K_D`$ is non-zero at any temperature as in Fig. 1).

In conclusion, we have shown how to resolve coherent low-energy features embedded in a broad high-energy background by use of a fully self-consistent calculation for composite particle operators. In a problem with more than one energy scale, which is typical of strongly correlated systems, we succeeded to capture low-energy features. Our scheme extends and improves upon the Roth’s method by combining the advantages of the methods based on the equations of motion and the slave boson techniques. Finally, we note that when there is an expansion parameter such as the size of the group, or the size of the representation, our approach can be formulated so as to reduce to the correct solution in the exactly soluble limit. We have illustrated this here with the Kondo model in the limit of large spin symmetry group which has often been shown to retain many crucial aspects of low-energy physics .

Finally, our approach is directly applicable to lattice models and work in this direction is currently in progress.

###### Acknowledgements.

This work was supported by the NSF under Grant DMR-95-29138. D.V. thanks Gina Valeri for her careful reading of the manuscript.