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# Conductance from Non-perturbative Methods I

## 1 Generalities on conductance

In the context of 1+1 dimensional quantum field theories an impressive arsenal of non-perturbative techniques has been developed over the last 25 years. The original motivation was to use the lower dimensional set up as a testing ground for general conceptual ideas and possibly to apply them in the context of string theory, such that most of the work in this area can be characterized very often as rather formal. However, lately the experimental techniques have advance to such an extent that one might realistically hope to measure various quantities which can be predicted based on these approaches.

One of those quantities, which is particularly easy to access, is the conductance (conductivity). It can be measured in general directly without perturbing very much the behaviour of the system, e.g. a rigid-lattice bulk metal, such that the uncertainty of experimental artefacts is reduced to a minimum. Indeed, there have been some fairly recent measurements  of this quantity in 1+1 dimensions and the challenge is of course to explain these data theoretically and possibly inspire more experiments of a similar type.

There exist two main theoretical descriptions to compute the conductance, the Kubo formula , which is the outcome of a dynamical linear-response theory and the Landauer-Büttinger theory , which is a semi-classical transport theory. The main purpose of the work I want to present is a comparison between these two descriptions by employing non-perturbative methods of 1+1 dimensional integrable models. It is in this sense the wording non-perturbative is to be understood, that is despite the fact that the overall theoretical description is of a perturbative nature, within these frameworks we use non-perturbative methods. I will concentrate on our proposal of a generalized Kubo formula and in the second part, presented by Olalla Castro-Alvaredo, the computations within the Landauer-Büttinger transport theory framework will be presented.

I will start by anticipating the quantities we have to compute. The system we consider is a one dimensional quantum wire doped with some impurities (defects). For the time being we leave the theory describing the wire and also the nature of the impurities unspecified. In linear response theory one essentially needs the Fourier transform of the current-current two-point correlation function. This so-called Kubo formula has been adopted to a situation with a boundary . Since this only captures effects coming from the constriction of the wire a generalization to a set up with defects was needed, which we proposed in  as

$$G^\alpha (T)=\underset{\omega 0}{lim}\frac{1}{2\omega \pi ^2}_{\mathrm{}}^{\mathrm{}}𝑑te^{i\omega t}J(t)Z_\alpha J(0)_{T,m}.$$
(1)
Here the defect operator $`Z_\alpha `$ enters in-between the two local currents $`J`$ within the temperature $`T`$ and mass $`m`$ dependent correlation function. The Matsubara frequency is denoted by $`\omega `$.

The other possibility of determining the conductance which we want to study, is a generalization of the Landauer-Büttinger transport theory picture. Within this framework a proposal for the conductance through a quantum wire with a defect (impurity) has been made in

$$G^\alpha (T)=\underset{i}{}\underset{(\mu _i^l\mu _i^r)0}{lim}\frac{q_i}{2}_{\mathrm{}}^{\mathrm{}}𝑑\theta \left[\rho _i^r(\theta ,T,\mu _i^l)|T_i^\alpha \left(\theta \right)|^2\rho _i^r(\theta ,T,\mu _i^r)|\stackrel{~}{T}_i^\alpha \left(\theta \right)|^2\right],$$
(2)
which we only modify to accommodate parity breaking. This means we allow the transmission amplitudes for a particle of type $`i`$ with charge $`q_i`$ passing with rapidity $`\theta `$ through a defect of type $`\alpha `$ from the left $`T_i^\alpha \left(\theta \right)`$ and right $`\stackrel{~}{T}_i^\alpha \left(\theta \right)`$ to be different. The density distribution function $`\rho _i^r(\theta ,T,\mu _i)`$ depends on the temperature $`T`$, and the potential at the left $`\mu _i^l`$ and right $`\mu _i^r`$ constriction of the wire.

The main quantities we have to compute before we can evaluate (1) and (2) are the transmission amplitudes $`T_i`$, the current-current correlation functions $`\mathrm{}_{T,m}`$ and the density distributions $`\rho _i`$. We obtain all of them non-perturbatively, the $`T`$’s by means of potential scattering theory, e.g. , the correlation function from a form factor  expansion and the $`\rho `$’s from a thermodynamic Bethe (TBA) ansatz  analysis.

## 2 Impurity systems

### 2.1 Constraints from the generalized Yang-Baxter equations

Let me start with the evaluation of the transmission amplitudes, since they will be required in (1) as well as in (2). One of the great advantages of integrability in 1+1 dimensional models is that the n-particle scattering matrix factorises into two-particle S-matrices, which can be determined by some constraining equations such as the Yang-Baxter  and bootstrap equations . Similar equations hold in the presence of a boundary  or a defect . It is clear that with regard to the conductance a situation with a pure boundary, i.e. non-trivial effects on the constrictions, or purely transmitting defects will be rather uninteresting and we would like to consider the case when $`R`$ and $`T`$ are simultaneously non-vanishing. Unfortunately, it will turn out that for that situation the Yang-Baxter equations are so constraining that not many integrable theories will be left to consider. Thus this section serves essentially to motivate the study of the free Fermion, which after all is very close to a realistic system of electrons propagating in quantum wires.

We label now particle types by Latin and degrees of freedom of the impurity by Greek letters, the bulk scattering matrix by $`S`$, and the left/right reflection and transmission amplitudes of the defect by $`R/\stackrel{~}{R}`$ and $`T/\stackrel{~}{T}`$, respectively. Then the transmission and reflection amplitudes are constrained by the “unitarity” relations

$`R_{i\alpha }^{j\beta }(\theta )R_{j\beta }^{k\gamma }(\theta )+T_{i\alpha }^{j\beta }(\theta )\stackrel{~}{T}_{j\beta }^{k\gamma }(\theta )`$ $`=`$ $`\delta _i^k\delta _\alpha ^\gamma ,`$ (3)
$`R_{i\alpha }^{j\beta }(\theta )T_{j\beta }^{k\gamma }(\theta )+T_{i\alpha }^{j\beta }(\theta )\stackrel{~}{R}_{j\beta }^{k\gamma }(\theta )`$ $`=`$ $`0,`$ (4)
and the crossing-hermiticity relations

$`R_{_{\overline{ȷ}}}^\alpha (\theta )`$ $`=`$ $`\stackrel{~}{R}_{_{\overline{ȷ}}}^\alpha (\theta )^{}=S_{j\overline{ȷ}}(2\theta )\stackrel{~}{R}_j^\alpha (i\pi \theta ),`$ (5)
$`T_{_{\overline{ȷ}}}^\alpha (\theta )`$ $`=`$ $`\stackrel{~}{T}_{_{\overline{ȷ}}}^\alpha (\theta )^{}=\stackrel{~}{T}_j^\alpha (i\pi \theta ).`$ (6)
The equations (3) and (4) also hold after performing a parity transformation, that is for $`R\stackrel{~}{R}`$ and $`T\stackrel{~}{T}`$.

Depending now on the choice of the initial asymptotic condition one can derive the following two non-equivalent sets of generalized Yang-Baxter equations by exploiting the associativity of the extended Zamolodchikov-Faddeev algebra

$`S(\theta _{12})[𝕀R_\alpha ^\beta (\theta _1)]S(\widehat{\theta }_{12})[𝕀R_\beta ^\gamma (\theta _2)]`$ $`=`$ $`[𝕀R_\alpha ^\beta (\theta _2)]S(\widehat{\theta }_{12})[𝕀R_\beta ^\gamma (\theta _1)]S(\theta _{12}),`$ (7)
$`S(\theta _{12})[𝕀R_\alpha ^\beta (\theta _1)]S(\widehat{\theta }_{12})[𝕀T_\beta ^\gamma (\theta _2)]`$ $`=`$ $`R_\beta ^\gamma (\theta _1)T_\alpha ^\beta (\theta _2),`$ (8)
$`S(\theta _{12})[T_\alpha ^\beta (\theta _2)T_\beta ^\gamma (\theta _1)]`$ $`=`$ $`[T_\alpha ^\beta (\theta _1)T_\beta ^\gamma (\theta _2)]S(\theta _{12}),`$ (9)
and

$`R_\alpha ^\beta (\theta _1)\stackrel{~}{R}_\beta ^\gamma (\theta _2)`$ $`=`$ $`R_\beta ^\gamma (\theta _1)\stackrel{~}{R}_\alpha ^\beta (\theta _2),`$ (10)
$`[T_\alpha ^\beta (\theta _2)𝕀]S(\widehat{\theta }_{12})[\stackrel{~}{R}_\beta ^\gamma (\theta _1)𝕀]S(\theta _{12})`$ $`=`$ $`T_\beta ^\gamma (\theta _2)\stackrel{~}{R}_\alpha ^\beta (\theta _1),`$ (11)
$`[𝕀\stackrel{~}{T}_\alpha ^\beta (\theta _2)]S(\widehat{\theta }_{12})[𝕀R_\beta ^\gamma (\theta _1)]S(\theta _{12})`$ $`=`$ $`R_\alpha ^\beta (\theta _1)\stackrel{~}{T}_\beta ^\gamma (\theta _2),`$ (12)
$`[T_\alpha ^\beta (\theta _1)𝕀]S(\widehat{\theta }_{12})[\stackrel{~}{T}_\beta ^\gamma (\theta _2)𝕀]`$ $`=`$ $`[𝕀\stackrel{~}{T}_\alpha ^\beta (\theta _2)]S(\widehat{\theta }_{12})[𝕀T_\beta ^\gamma (\theta _1)].`$ (13)
We used here the convention $`(AB)_{ij}^{kl}=A_i^kB_j^l`$ for the tensor product and abbreviated the rapidity sum $`\widehat{\theta }_{12}=\theta _1+\theta _2`$ and difference $`\theta _{12}=\theta _1\theta _2`$. Once again the same equations also hold for $`R\stackrel{~}{R}`$ and $`T\stackrel{~}{T}`$.

Apart from some discrepancies in the indices the equations (7)-(9) correspond to a more simplified, in the sense that there were no degrees of freedom in the defect and parity invariance is assumed, set of equations considered previously in . For diagonal scattering it was argued in  that one can only have reflection and transmission simultaneously when $`S=\pm 1`$. In  a more general set up which includes all degrees of freedom was studied. A second set of equations (10)-(13), which is not equivalent to (7)-(9) was found. It was shown that in the absence of degrees of freedom in the defect no theory which has a non-diagonal bulk scattering matrix admits simultaneous reflection and transmission. This result even holds for the completely general case including degrees of freedom in the defect upon a mild assumption on the commutativity of $`R`$ and $`T`$ in these variables. It was further shown that besides $`S=\pm 1`$ also the Federbush model  and the generalized coupled Federbush models  allow for $`R0`$ and $`T0`$.

### 2.2 Multiple impurity systems

The most interest situation in impurity systems arises when instead of a single one considers multiple defects, since that leads to the occurrence of resonance phenomena and when the number of defects tends to infinity even to band structures. Assuming that the distance between the defects is small in comparison to the length of the wire one can easily construct the transmission and reflection amplitudes of the multiple defect system from the knowledge of the corresponding quantities in the single defect system. For instance for two defects one obtains

$`T_i^{\alpha \beta }(\theta )`$ $`=`$ $`{\displaystyle \frac{T_i^\alpha (\theta )T_i^\beta (\theta )}{1R_i^\beta (\theta )\stackrel{~}{R}_i^\alpha (\theta )}},R_i^{\alpha \beta }(\theta )=R_i^\alpha (\theta )+{\displaystyle \frac{R_i^\beta (\theta )T_i^\alpha (\theta )\stackrel{~}{T}_i^\alpha (\theta )}{1R_i^\beta (\theta )\stackrel{~}{R}_i^\alpha (\theta )}},`$ (14)
$`\stackrel{~}{T}_i^{\alpha \beta }(\theta )`$ $`=`$ $`{\displaystyle \frac{\stackrel{~}{T}_i^\alpha (\theta )\stackrel{~}{T}_i^\beta (\theta )}{1R_i^\beta (\theta )\stackrel{~}{R}_i^\alpha (\theta )}},\stackrel{~}{R}_i^{\alpha \beta }(\theta )=\stackrel{~}{R}_i^\beta (\theta )+{\displaystyle \frac{R_i^\alpha (\theta )T_i^\beta (\theta )\stackrel{~}{T}_i^\beta (\theta )}{1R_i^\beta (\theta )\stackrel{~}{R}_i^\alpha (\theta )}}.`$ (15)
These expressions allow for a direct intuitive understanding, for instance we note that the term $`[1R_i^\beta (\theta )\stackrel{~}{R}_i^\alpha (\theta )]^1=_{n=1}^{\mathrm{}}(R_i^\beta (\theta )\stackrel{~}{R}_i^\alpha (\theta ))^n`$ simply results from the infinite number of reflections which we have in-between the two defects. This is of course well known from Fabry-Perot type devices of classical and quantum optics. For the case $`T=\stackrel{~}{T},R=\stackrel{~}{R}`$ the expressions (14) and (15) coincide with the formulae proposed in . When absorbing the space dependent phase factor into the defect matrices, the explicit example presented in  for the free Fermion perturbed with the energy operator agree almost for $`T=\stackrel{~}{T},R=\stackrel{~}{R}`$ with the general formulae (14). They disagree in the sense that the equality of $`R_i^{\alpha \beta }(\theta )`$ and $`\stackrel{~}{R}_i^{\alpha \beta }(\theta )`$ does not hold for generic $`\alpha ,\beta `$ as stated in .

It is now straightforward to generalize the expressions for an arbitrary number of defects, say $`n`$, in a recursive manner

$`T_i^\stackrel{}{\alpha }(\theta )`$ $`=`$ $`{\displaystyle \frac{T_i^{\alpha _1\mathrm{}\alpha _k}(\theta )T_i^{\alpha _{k+1}\mathrm{}\alpha _n}(\theta )}{1\stackrel{~}{R}_i^{\alpha _1\mathrm{}\alpha _k}(\theta )R_i^{\alpha _{k+1}\mathrm{}\alpha _n}(\theta )}},\mathrm{\hspace{0.17em}\hspace{0.17em}\hspace{0.17em}\hspace{0.17em}\hspace{0.17em}\hspace{0.17em}\hspace{0.17em}\hspace{0.17em}\hspace{0.17em}\hspace{0.17em}\hspace{0.17em}1}<k<n,`$ (16)
$`R_i^\stackrel{}{\alpha }(\theta )`$ $`=`$ $`R_i^{\alpha _1\mathrm{}\alpha _k}(\theta )+{\displaystyle \frac{R_i^{\alpha _{k+1}\mathrm{}\alpha _n}(\theta )T_i^{\alpha _1\mathrm{}\alpha _k}(\theta )\stackrel{~}{T}_i^{\alpha _1\mathrm{}\alpha _k}(\theta )}{1\stackrel{~}{R}_i^{\alpha _1\mathrm{}\alpha _k}(\theta )R_i^{\alpha _{k+1}\mathrm{}\alpha _n}(\theta )}},\mathrm{\hspace{0.17em}\hspace{0.17em}1}<k<n.`$ (17)
We encoded here the defect degrees of freedom into the vector $`\stackrel{}{\alpha }=\{\alpha _1,\mathrm{},\alpha _n\}`$. Similar expressions also hold for $`\stackrel{~}{T}_i^\stackrel{}{\alpha }(\theta )=\stackrel{~}{T}_i^{\alpha _1\mathrm{}\alpha _n}(\theta )`$ and $`\stackrel{~}{R}_i^\stackrel{}{\alpha }(\theta )=\stackrel{~}{R}_i^{\alpha _1\mathrm{}\alpha _n}(\theta )`$.

Alternatively, we can define, in analogy to standard quantum mechanical methods (see e.g. ), a transmission matrix which takes the particle $`i`$ from one side of the defect of type $`\alpha `$ to the other

$$_\alpha ^i(\theta )=\left(\begin{array}{cc}T_i^\alpha (\theta )^1& R_i^\alpha (\theta )T_i^\alpha (\theta )^1\\ R_i^\alpha (\theta )T_i^\alpha (\theta )^1& T_i^\alpha (\theta )^1\end{array}\right).$$
(18)
Then alternatively to the recursive way (16) and (17), we can also compute the multi-defect transmission and reflection amplitudes as

$$T_i^\stackrel{}{\alpha }(\theta )=\left(\underset{k=1}{\overset{n}{}}_{\alpha _k}^i(\theta )\right)_{11}^1,R_i^\stackrel{}{\alpha }(\theta )=\left(\underset{k=1}{\overset{n}{}}_{\alpha _k}^i(\theta )\right)_{12}\left(\underset{k=1}{\overset{n}{}}_{\alpha _k}^i(\theta )\right)_{11}^1.$$
(19)
This formulation has the virtue that it is more suitable for numerical computations, since it just involves matrix multiplications rather than recurrence operations. In addition it allows for an elegant analytical computation of the band structures for $`n\mathrm{}`$, which I will however not comment upon further in this talk.

### 2.3 Constraints from potential scattering theory

As we argued in section 2.1., in order to obtain a non-trivial conductance we are lead to consider free theories, possibly with some exotic statistics. Trying to be as close as possible to some realistic situation, i.e. electrons, we consider first the free Fermion, which with a line of defect was first treated in . Thereafter it has also been considered in  and  from different points of view. In  the defect line was taken to be of the form of the energy operator and in  also a perturbation in form of a single Fermion has been considered. In  we treated a much wider class of possible defects.

Let us consider the Lagrangian density for a complex free Fermion $`\psi `$ with $`\mathrm{}`$ defects111We use the conventions:    $`x^\mu `$ $`=`$ $`(x^0,x^1),p^\mu =(m\mathrm{cosh}\theta ,m\mathrm{sinh}\theta ),g^{00}=g^{11}=\epsilon ^{01}=\epsilon ^{10}=1,`$    $`\gamma ^0`$ $`=`$ $`\left(\begin{array}{cc}0& 1\\ 1& 0\end{array}\right),\gamma ^1=\left(\begin{array}{cc}0& 1\\ 1& 0\end{array}\right),\gamma ^5=\gamma ^0\gamma ^1,\psi _\alpha =\left(\begin{array}{c}\psi _\alpha ^{(1)}\\ \psi _\alpha ^{(2)}\end{array}\right),\overline{\psi }_\alpha =\psi _\alpha ^{}\gamma ^0.`$   We adopt relativistic units $`1=c=\mathrm{}=me^2137`$ as mostly used in the particle physics context rather than atomic units $`1=e=\mathrm{}=mc/137`$ more natural in atomic physics.

$$=\overline{\psi }(i\gamma ^\mu _\mu m)\psi +\underset{n=1}{\overset{\mathrm{}}{}}𝒟^{\alpha _n}(\overline{\psi },\psi ,_t\overline{\psi },_t\psi )\delta (xx_n).$$
(21)
The defect is described here by the functions $`𝒟^{\alpha _n}(\overline{\psi },\psi ,_t\overline{\psi },_t\psi ),`$ which we assume to be linear in the Fermi fields $`\overline{\psi }`$,$`\psi `$ and their time derivatives. We can now proceed in analogy to standard quantum mechanical potential scattering theory (see also ) and construct the amplitudes by adequate matching conditions on the field. We consider first a single defect at the origin which suffices, since multiple defect amplitudes can be constructed from the single defect ones, according to the arguments of the previous section. We decompose the fields of the bulk theory as $`\psi (x)=\mathrm{\Theta }(x)`$ $`\psi _+(x)+\mathrm{\Theta }(x)`$ $`\psi _{}(x)`$, with $`\mathrm{\Theta }(x)`$ being the Heavyside unit step function, and substitute this ansatz into the equations of motion. As a matching condition we read off the factors of the delta function and hence obtain the constraints

$$i\gamma ^1(\psi _+(x)\psi _{}(x))|_{x=0}=\frac{𝒟}{\overline{\psi }(x)}|_{x=0}\frac{}{t}\left[\frac{𝒟}{(_t\overline{\psi }(x))}\right]|_{x=0}.$$
(22)
We then use for the left ($``$) and right ($`+`$) parts of $`\psi `$ the well-known Fourier decomposition of the free field

$$\psi _j^f(x)=\frac{d\theta }{\sqrt{4\pi }}\left(a_j(\theta )u_j(\theta )e^{ip_jx}+a_{_{\overline{ȷ}}}^{}(\theta )v_j(\theta )e^{ip_jx}\right),$$
(23)
with the Weyl spinors

$$u_j(\theta )=i\gamma ^5v_j(\theta )=\sqrt{\frac{m_j}{2}}\left(\begin{array}{c}e^{\theta /2}\\ e^{\theta /2}\end{array}\right)$$
(24)
and substitute them into the constraint (22). Treating the equations obtained in this manner componentwise, stripping off the integrals, one can bring them thereafter into the form

$$a_{j,}(\theta )=R__j(\theta )a_{j,}(\theta )+T__j(\theta )a_{j,+}(\theta ),$$
(25)
which defines the reflection and transmission amplitudes in an obvious manner. When parity invariance is broken, the corresponding amplitudes from the right to the left do not have to be identical and we also have

$$a_{j,+}(\theta )=\stackrel{~}{T}__j(\theta )a_{j,}(\theta )+\stackrel{~}{R}_j(\theta )a_{j,+}(\theta ).$$
(26)
The creation and annihilation operators $`a_i^{}(\theta )`$ and $`a_i(\theta )`$ satisfy the usual fermionic anti-commutation relations $`\{a_i(\theta _1),a_j(\theta _2)\}=0`$, $`\{a_i(\theta _1),a_j^{}(\theta _2)\}=2\pi \delta _{ij}\delta (\theta _{12})`$. In this way one may construct the $`R`$’s and $`T`$’s for any concrete defect which is of the generic form as described in (21). After the construction one may convince oneself that the expressions found this way indeed satisfy the consistency equations like unitarity (3), (4) and crossing (5), (6). Unfortunately the equations (3)-(6) can not be employed for the construction, since they are not restrictive enough by themselves to determine the $`R`$’s and $`T`$’s. We consider now some concrete examples:

#### 2.3.1 Impurities of Luttinger liquid type $`𝒟(\overline{\psi },\psi )=\overline{\psi }(g_1+g_2\gamma ^0)\psi `$

Luttinger liquids  are of great interest in condensed matter physics, which is one of the motivations for our concrete choice of the defect $`𝒟(\overline{\psi },\psi )=\overline{\psi }(g_1+g_2\gamma ^0)\psi `$. When taking the conformal limit of the defect one obtains an impurity which played a role in this context, see e.g. , after eliminating the bosonic number counting operator. In the way outlined above, we compute the related transmission and reflection amplitudes

$`R_j(\theta ,g_1,g_2,y)`$ $`=`$ $`\stackrel{~}{R}_j(\theta ,g_1,g_2,y)={\displaystyle \frac{4i(g_2+g_1\mathrm{cosh}\theta )e^{2iym\mathrm{sinh}\theta }}{(4+g_1^2g_2^2)\mathrm{sinh}\theta 4i(g_1+g_2\mathrm{cosh}\theta )}},`$ (27)
$`R_{\overline{ȷ}}(\theta ,g_1,g_2,y)`$ $`=`$ $`\stackrel{~}{R}_{\overline{ȷ}}(\theta ,g_1,g_2,y)={\displaystyle \frac{4i(g_1g_2\mathrm{cosh}\theta )e^{2iym\mathrm{sinh}\theta }}{(4+g_1^2g_2^2)\mathrm{sinh}\theta 4i(g_1g_2\mathrm{cosh}\theta )}},`$ (28)
$`T_j(\theta ,g_1,g_2)`$ $`=`$ $`\stackrel{~}{T}_j(\theta ,g_1,g_2)={\displaystyle \frac{(4+g_2^2g_1^2)\mathrm{sinh}\theta }{(4+g_1^2g_2^2)\mathrm{sinh}\theta 4i(g_1+g_2\mathrm{cosh}\theta )}},`$ (29)
$`T_{\overline{ȷ}}(\theta ,g_1,g_2)`$ $`=`$ $`\stackrel{~}{T}_{\overline{ȷ}}(\theta ,g_1,g_2)={\displaystyle \frac{(4+g_2^2g_1^2)\mathrm{sinh}\theta }{(4+g_1^2g_2^2)\mathrm{sinh}\theta 4i(g_1g_2\mathrm{cosh}\theta )}}.`$ (30)
In the limit $`lim_{g_20}𝒟(\overline{\psi },\psi )=g_1\overline{\psi }\psi `$, we recover the related results for the $`T/\stackrel{~}{T}`$’s and $`R/\stackrel{~}{R}`$’s for the energy defect operator. For this type of defect we present $`|T|^2`$ and $`|R|^2`$ in figure 1 with varying parameters in order to illustrate some of the characteristics of these functions.

Part (a) of figure 1 confirms the unitarity relation (3). Part (b) and (c) show the typical resonances of a double defect, which become stretched out and pronounced with respect to the energy when the distance becomes smaller and the coupling constant increases, respectively. Part (d) exhibits a general feature, that is when the number of defects is increased, for fixed distance between the outermost defects, the resonances become more and more dense in that region such that one may speak of energy bands.

#### 2.3.2 The defect $`𝒟(\overline{\psi },\psi ,_t\overline{\psi },_t\psi )=ig/2(\overline{\psi }_t\psi _t\overline{\psi }\psi )`$

This type of defect reminds on the first non-trivial charge occurring in the free Fermion model. In this case we compute by the same means the related transmission and reflection amplitudes to

$`\stackrel{~}{R}_j^\alpha (\theta ,y)`$ $`=`$ $`R_{\overline{ȷ}}^\alpha (\theta ,y)=R_j^\alpha (\theta ,y)=\stackrel{~}{R}_{\overline{ȷ}}^\alpha (\theta ,y)={\displaystyle \frac{4ig\mathrm{cosh}\theta e^{2iym\mathrm{sinh}\theta }}{4ig+\mathrm{tanh}\theta (4+g^2\mathrm{cosh}^2\theta )}},`$ (31)
$`T_j^\alpha (\theta )`$ $`=`$ $`\stackrel{~}{T}_j^\alpha (\theta )=T_{\overline{ȷ}}^\alpha (\theta )=\stackrel{~}{T}_{\overline{ȷ}}^\alpha (\theta )={\displaystyle \frac{(4g^2\mathrm{cosh}^2\theta )\mathrm{tanh}\theta }{4ig+\mathrm{tanh}\theta (4+g^2\mathrm{cosh}^2\theta )}}.`$ (32)
In  we also computed the $`T/\stackrel{~}{T}`$’s and $`R/\stackrel{~}{R}`$’s for other types of defects, such as $`𝒟=g\overline{\psi }\gamma ^1\psi `$, $`𝒟=g\overline{\psi }\gamma ^5\psi `$, $`𝒟=g\overline{\psi }(\gamma ^1\pm \gamma ^5)\psi \mathrm{}`$ As an overall conclusion we observed that all possible types of parity breaking, that is $`T\stackrel{~}{T}`$; $`R\stackrel{~}{R}`$ or $`T\stackrel{~}{T}`$; $`R=\stackrel{~}{R}`$, etc., do occur. We also confirm a general principle one knows well from quantum mechanics, namely that parity is preserved when the potential is real, that is in this case the defect satisfies $`𝒟^{}=𝒟`$.

### 2.4 Impurities coupled to laser fields

Let us now consider a more complex situation in which a three dimensional laser field hits the quantum wire polarized in such a way that it has a vector field component along the wire. Since the work of Weyl , one knows that matter may be coupled to light by means of a local gauge transformation, which reflects itself in the usual minimal coupling prescription, i.e. $`_\mu _\mu ieA_\mu `$, with $`A_\mu `$ being the vector gauge potential. The free Fermions in the wire are then described by the Lagrangian density

$$_A=\overline{\psi }(i\gamma ^\mu _\mu m+e\gamma ^\mu A_\mu )\psi .$$
(33)
When the laser field is switched on, we can solve the equation of motion associated to (33)

$$(i\gamma ^\mu _\mu m+e\gamma ^\mu A_\mu )\psi =0$$
(34)
by a Gordon-Volkov type solution

$$\psi _j^A(x,t)=\mathrm{exp}\left[ie^x𝑑sA_1(s,t)\right]\psi _j^f(x,t)=\mathrm{exp}\left[ie^t𝑑sA_0(x,s)\right]\psi _j^f(x,t).$$
(35)
Using now a linearly polarized laser field along the direction of the wire, the vector potential can typically be taken in the dipole approximation to be a superposition of monochromatic light with frequency $`\omega `$, i.e.

$$A(t):=A_1(t)=\frac{1}{x}_0^t𝑑sA_0(s)=\frac{1}{2}_0^t𝑑sE(s)=\frac{E_0}{2}_0^t𝑑sf(s)\mathrm{cos}(\omega s)$$
(36)
with $`f(t)`$ being an arbitrary enveloping function equal to zero for $`t<0`$ and $`t>\tau `$, such that $`\tau `$ denotes the pulse length. In the following we will always take $`f(t)=\mathrm{\Theta }(t)\mathrm{\Theta }(\tau t)`$, with $`\mathrm{\Theta }(x)`$ being again the Heavyside unit step function. The second equality in (36), $`A_0(x,t)=x\dot{A}(t)`$, follows from the fact that we have to solve (35).

I want to comment on the validity of the dipole approximation in this context. It consists usually in neglecting the spatial dependence of the laser field, which is justified when $`x\omega <c=1`$, where $`x`$ is a representative scale of the problem considered. In the context of atomic physics this is typically the Bohr radius. In the problem investigated here, this approximation has to hold over the full spatial range in which the Fermion follows the electric field. We can estimate this classically, in which case the maximal amplitude is $`eE_0/\omega ^2`$ and therefore the following constraint has to hold

$$\left(\frac{eE_0}{\omega }\right)^2=4U_p<1,$$
(37)
for the dipole approximation to be valid. Due to the fact that $`x`$ is a function of $`\omega `$, we have now a lower bound on the frequency rather than an upper one as is more common in the context of atomic physics. We have also introduced here the ponderomotive energy $`U_p`$ for monochromatic light, that is the average kinetic energy transferred from the laser field to the electron in the wire.

The solutions to the equations of motion of the free system and the one which includes the laser field are then related by a factor similar to the gauge transformation from the length to the velocity gauge

$$\psi _j^A(x,t)=\mathrm{exp}\left[ixeA(t)\right]\psi _j^f(x).$$
(38)
In an analogous fashion one may use the same minimal coupling procedure also to couple in addition the laser field to the defect. One has to invoke the equation of motion in order to carry this out. For convenience we assume now that the defect is linear in the fields $`\overline{\psi }`$ and $`\psi `$. The Lagrangian density for a complex free Fermion $`\psi `$ with $`\mathrm{}`$ defects $`𝒟^\alpha (\overline{\psi },\psi ,A_\mu )`$ of type $`\alpha `$ at the position $`x_n`$ subjected to a laser field then reads

$$_{AD}=_A+\underset{n=1}{\overset{\mathrm{}}{}}𝒟^{\alpha _n}(\overline{\psi },\psi ,A_\mu )\delta (xx_n).$$
(39)
Considering for simplicity first the case of a single defect situated at $`x=0`$, the solution to the equation of motion resulting from (39) is taken to be of the form $`\psi _j^A(x,t)=\mathrm{\Theta }(x)\psi _{j,+}^A(x,t)+\mathrm{\Theta }(x)\psi _{j,}^A(x,t)`$, which means as before we distinguish here by notation the solutions (38) on the left and right of the defect, $`\psi _{j,}^A(x,t)`$ and $`\psi _{j,+}^A(x,t)`$, respectively. Proceeding as before, the matching condition reads now

$$i\gamma ^1(\psi _{j,+}^A(x,t)\psi _{j,}^A(x,t))|_{x=0}=\frac{𝒟_{AD}(\overline{\psi },\psi ,A_\mu )}{\overline{\psi }_j^A(x,t)}|_{x=0}.$$
(40)
It is clear, that in this case the transmission and reflection amplitudes will in addition to $`\theta `$ and $`g`$ also depend on the characteristic parameters of the laser field

$$T(\theta ,g,E_0,\omega ,t)\mathrm{and}R(\theta ,g,E_0,\omega ,t).$$
(41)
With regard to the main theme of this talk, it is clear that the laser field can be used to control the conductance. For instance defects which have transmission amplitudes of the form as the solid line in figure 1 (c), can be used as optically controllable switching devices. I want to deviate now slightly from the main line of argument and report briefly on an interesting phenomenon one can predict with solutions of the type (41).

### 2.5 Harmonic generation

Let me first briefly explain what harmonics are. The first experimental evidence can be traced back to the early sixties . Franken et al found that when hitting a crystalline quartz with a weak ultraviolet laser beam of frequency $`\omega `$, it emits a frequency which is $`2\omega `$. Generalizing this phenomenon to higher multiples, one says nowadays that high harmonics generation is the non-linear response of a medium (a crystal, an atom, a gas, …) to a laser field. Harmonic generation is important, since it allows to convert infrared input radiation of frequency $`\omega `$ into light in the extreme ultraviolet regime whose frequencies are multiples of $`\omega `$ (even up to order $`1000`$, see e.g.  for a recent review). A typical experimental spectrum is presented in figure 2.

In gases, composed of atoms or small molecules, this phenomenon is well-understood and, to some extent, even controllable in the sense that the frequency of the highest harmonic, the so-called “cut-off”, visible in figure 2, can be tuned as well as the intensities of particular groups of harmonics. In more complex systems, however, for instance solids, or larger molecules, high-harmonic generation is still an open problem. This is due to the fact that, until a few years ago, such systems were expected not to survive the strong laser fields one needs to produce such effects. However, nowadays, with the advent of ultrashort pulses, there exist solid-state materials whose damage threshold is beyond the required intensities of $`10^{14}\mathrm{W}/\mathrm{cm}^2`$ . As a direct consequence, there is an increasing interest in such materials as potential sources for high-harmonics. In fact, several groups are currently investigating this phenomenon in systems such as thin crystals , carbon nanotubes , or organic molecules .

We will therefore try to answer here the question, whether it is possible to generate harmonics from solid state devices and as a prototype of such a system we study a quantum wire coupled to the laser field in the way described in section 2.4.

In order to answer that question, we first have to study the spectrum of frequencies which is filtered out by the defect while the laser pulse is non-zero. The Fourier transforms of the reflection and transmission probabilities provide exactly this information

$`𝒯(\mathrm{\Omega },\theta ,E_0,\omega ,\tau )`$ $`=`$ $`{\displaystyle \frac{1}{\tau }}{\displaystyle _0^\tau }𝑑t|T(\theta ,E_0,\omega ,t)|^2\mathrm{cos}(\mathrm{\Omega }t),`$ (42)
$`(\mathrm{\Omega },\theta ,E_0,\omega ,\tau )`$ $`=`$ $`{\displaystyle \frac{1}{\tau }}{\displaystyle _0^\tau }𝑑t|R(\theta ,E_0,\omega ,t)|^2\mathrm{cos}(\mathrm{\Omega }t).`$ (43)
When parity is preserved for the reflection and transmission amplitudes, that is for real defects with $`𝒟^{}=𝒟`$, we have $`|T|^2+|R|^2=1`$, and it suffices to consider $`𝒯`$ in the following.

#### 2.5.1 Type I defects

Many features can be understood analytically. Taking the laser field in form of monochromatic light in the dipole approximation (36), we may naturally assume that the transmission probability for some particular defects can be expanded as

$$|T_I(\theta ,U_p,\omega ,t)|^2=\underset{k=0}{\overset{\mathrm{}}{}}t_{2k}(\theta )(4U_p)^k\mathrm{sin}^{2k}(\omega t).$$
(44)
We shall refer to defects which admit such an expansion as “type I defects”. Assuming that the coefficients $`t_{2k}(\theta )`$ become at most $`1`$, we have to restrict our attention to the regime $`4U_p<1`$ in order for this expansion to be meaningful for all $`t`$. Note that this is no further limitation, since it is precisely the same constraint as already encountered for the validity of the dipole approximation (37). The functional dependence of (44) will turn out to hold for various explicit defects considered below. Based on this equation, we compute for such type of defect

$$𝒯_I(\mathrm{\Omega },\theta ,U_p,\omega ,\tau )=\underset{k=0}{\overset{\mathrm{}}{}}\frac{(2k)!(U_p)^k\mathrm{sin}(\tau \mathrm{\Omega })t_{2k}(\theta )}{\tau \mathrm{\Omega }_{l=1}^k[l^2(\mathrm{\Omega }/2\omega )^2]}.$$
(45)
It is clear from this expression that type I defects will preferably let even multiples of the basic frequency $`\omega `$ pass, whose amplitudes will depend on the coefficients $`t_{2k}(\theta )`$. When we choose the pulse length to be integer cycles, i.e. $`\tau =2\pi n/\omega `$ for $`n`$, the expression in (45) reduces even further. The values at even multiples of the basic frequency are simply

$$𝒯_I(2n\omega ,\theta ,U_p)=(1)^n\underset{k=0}{\overset{\mathrm{}}{}}t_{2k}(\theta )\left(U_p\right)^k\left(\begin{array}{c}2k\\ kn\end{array}\right),$$
(46)
which becomes independent of the pulse length $`\tau `$. Notice also that the dependence on $`E_0`$ and $`\omega `$ occurs in the combination of the ponderomotive energy $`U_p`$. Further statements require the precise form of the coefficients $`t_{2k}(\theta )`$ and can only be made with regard to a more concrete form of the defect.

#### 2.5.2 Type II defects

Clearly, not all defects are of the form (44) and we have to consider also expansions of the type

$$|T_{II}(\theta ,E_0/e,\omega ,t)|^2=\underset{k,p=0}{\overset{\mathrm{}}{}}t_{2k}^p(\theta )\frac{E_0^{2k+p}}{\omega ^{2k}}\mathrm{cos}^p(\omega t)\mathrm{sin}^{2k}(\omega t).$$
(47)
We shall refer to defects which admit such an expansion as “type II defects”. In this case we obtain

$`𝒯_{II}(\mathrm{\Omega },\theta ,E_0/e,\omega ,\tau )`$ $`=`$ $`{\displaystyle \underset{k,p=0}{\overset{\mathrm{}}{}}}{\displaystyle \underset{l=0}{\overset{p}{}}}\left(\begin{array}{c}p\\ l\end{array}\right){\displaystyle \frac{\mathrm{\Omega }\mathrm{sin}(\tau \mathrm{\Omega })}{(1)^{l+1}\tau \omega ^{2+2k}}}E_0^{2k+2p}`$ (51)
$`\times \left({\displaystyle \frac{(2k+2l)!t_{2k}^{2p}(\theta )}{\underset{q=0}{\overset{k+l}{}}[(2q)^2(\frac{\mathrm{\Omega }}{\omega })^2]}}+{\displaystyle \frac{(2k+2l)!t_{2k}^{2p+1}(\theta )E_0}{\underset{q=1}{\overset{k+l+1}{}}[(2q1)^2(\frac{\mathrm{\Omega }}{\omega })^2]}}\right).`$
We observe from this expression that type II defects will filter out all multiples of $`\omega `$. For the pulse being once again of integer cycle length, this reduces to

$$𝒯_{II}(2n\omega ,\theta ,U_p,E_0)=\underset{k,p=0}{\overset{\mathrm{}}{}}\underset{l=0}{\overset{p}{}}(1)^{l+n}\frac{t_{2k}^{2p}(\theta )}{2^{2l2p}}\left(U_p\right)^{k+p}E_0^{2p}\left(\begin{array}{c}p\\ l\end{array}\right)\left(\begin{array}{c}2k+2l\\ k+ln\end{array}\right)$$
(52)
and

$`𝒯_{II}((2n1)\omega ,\theta ,E_0/e)`$ $`=`$ $`{\displaystyle \underset{k,p=0}{\overset{\mathrm{}}{}}}{\displaystyle \underset{l=0}{\overset{p}{}}}(1)^{l+n+1}{\displaystyle \frac{t_{2k}^{2p+1}(\theta )}{2^{2l2p+1}}}\left(U_p\right)^{k+p}`$ (55)
$`\times \left(\begin{array}{c}p\\ l\end{array}\right){\displaystyle \frac{(2k+2l)!(2n1)E_0^{2p+1}}{(l+kn+1)!(l+n+k)!}},`$
which are again independent of $`\tau `$. We observe that in this case we can not combine the $`E_0`$ and $`\omega `$ into a $`U_p`$.

#### 2.5.3 One particle approximation

In spite of the fact that we are dealing with a quantum field theory, it is known that a one particle approximation to the Dirac equation is very useful and physically sensible when the external forces vary only slowly on a scale of a few Compton wavelengths, see e.g. . We may therefore define the spinor wavefunctions

$`\mathrm{\Psi }_{j,u,\theta }(x,t)`$ $`:`$ $`=\psi _j^A(x,t){\displaystyle \frac{|a_j^{}(\theta )}{\sqrt{2\pi ^2p_j^0}}}={\displaystyle \frac{e^{i\stackrel{}{p}_j\stackrel{}{x}}}{\sqrt{2\pi p_j^0}}}u_j(\theta )`$ (56)
$`\mathrm{\Psi }_{j,v,\theta }(x,t)^{}`$ $`:`$ $`=\psi _j^A(x,t)^{}{\displaystyle \frac{|a_j^{}(\theta )}{\sqrt{2\pi ^2p_j^0}}}={\displaystyle \frac{e^{i\stackrel{}{p}_j\stackrel{}{x}}}{\sqrt{2\pi p_j^0}}}v_j(\theta )^{}.`$ (57)
With the help of these functions we obtain then for the defect system

$`𝚿_{i,u,\theta }^A(x,t)`$ $`:`$ $`=\psi _i^A(x,t){\displaystyle \frac{|a_{i,}^{}(\theta )}{\sqrt{2\pi ^2p_i^0}}}=\mathrm{\Theta }(x)\left[\mathrm{\Psi }_{i,u,\theta }(x,t)+\mathrm{\Psi }_{i,u,\theta }(x,t)R_i^{}(\theta )\right]`$ (58)
$`+\mathrm{\Theta }(x)T__i^{}(\theta )\left[\mathrm{\Psi }_{i,u,\theta }(x,t)+\mathrm{\Psi }_{i,u,\theta }(x,t)\stackrel{~}{R}__i^{}(\theta )\right]`$
and the same function with $`uv`$. Since this expression resembles a free wave, it can not be normalized properly and we have to localize the wave in form of a wave packet by multiplying with an additional function, $`\stackrel{~}{g}(p,t)`$ in (23) and its counterpart $`g(x,t)`$ in (58), typically a Gaußian. Then for the function $`𝚽_{i,u,\theta }^A(x,t)=g(x,t)𝚿_{i,u,\theta }^A(x,t)`$, we can achieve that $`𝚽=1`$.

#### 2.5.4 Harmonic spectra

We are now in the position to determine the emission spectrum for which we need to compute the absolute value of the Fourier transform of the dipole moment

$$𝒳_{j,u,\theta }(\mathrm{\Omega })=\left|_0^\tau 𝑑t𝚽_{j,u,\theta }^A(x,t)^{}x𝚽_{j,u,\theta }^A(x,t)\mathrm{exp}i\mathrm{\Omega }t\right|.$$
(59)
We localize now the wave packet in a region much smaller than the classical estimate for the maximal amplitude the electron will acquire when following the laser field. We achieve this with a Gaußian $`g(x,t)=\mathrm{exp}(x^2/\mathrm{\Delta })`$, where $`\mathrm{\Delta }eE_0/\omega ^2`$.

#### 2.5.5 An example: Impurity of energy operator type

As mentioned this type of defect, i.e. $`𝒟(\overline{\psi },\psi )=g\overline{\psi }\psi (x)`$ can be obtained in a limit from the defect discussed in section 2.3.1. Coupling the vector potential minimally to it yields

$$𝒟_{AD}(\overline{\psi },\psi ,A_\mu )=g\overline{\psi }(1+e/m\gamma ^\mu A_\mu )\psi ,$$
(60)
by invoking the equation of motion. We can now determine the reflection and transmission amplitudes as outlined above

$`R_i(\theta ,g,A/e,y)`$ $`=`$ $`\stackrel{~}{R}_i(\theta ,g,A/e,y)=R_{\overline{ı}}(\theta ,g,A/e,y)=\stackrel{~}{R}_{\overline{ı}}(\theta ,g,A/e,y)=`$ (61)
$`{\displaystyle \frac{[y\dot{A}\mathrm{cosh}\theta ]e^{2iy\mathrm{sinh}\theta }}{[1y\dot{A}\mathrm{cosh}\theta ]i\frac{g}{4}[\frac{4}{g^2}+1+A^2y^2\dot{A}^2]\mathrm{sinh}\theta }}.`$
We denoted the differentiation with respect to time by a dot. The transmission amplitudes turn out to be

$`T_i(\theta ,g,A/e,y)`$ $`=`$ $`\stackrel{~}{T}_i(\theta ,g,A/e,y)=T_{\overline{ı}}(\theta ,g,A/e,y)=\stackrel{~}{T}_{\overline{ı}}(\theta ,g,A/e,y)=`$ (62)
$`{\displaystyle \frac{i\left[1y^2\dot{A}^2+(A\frac{2i}{g})^2\right]\mathrm{sinh}\theta }{\frac{4}{g}[1y\dot{A}\mathrm{cosh}\theta ]i[\frac{4}{g^2}+1+A^2y^2\dot{A}^2]\mathrm{sinh}\theta }}.`$
Locating the defect at $`y=0`$, the derivative of $`A`$ does not appear anymore explicitly in (61) and (62), such that it is clear that this defect is of type I and admits an expansion of the form (44). With the explicit expressions (61) and (62) at hand, we can determine all the coefficients $`t_{2k}(\theta )`$ in (44) analytically. For this purpose let us first bring the transmission amplitude into the more symmetric form

$$\left|T_i(\theta ,g,A/e)\right|^2=\frac{\stackrel{~}{a}_0(\theta ,g)+a_2(\theta ,g)A^2+a_4(\theta ,g)A^4}{a_0(\theta ,g)+a_2(\theta ,g)A^2+a_4(\theta ,g)A^4},$$
(63)
with

$`a_0(\theta ,g)`$ $`=`$ $`16g^2+(4+g^2)^2\mathrm{sinh}^2\theta ,\stackrel{~}{a}_0(\theta ,g)=(g^24)^2\mathrm{sinh}^2\theta ,`$ (64)
$`a_2(\theta ,g)`$ $`=`$ $`2g^2(4+g^2)\mathrm{sinh}^2\theta ,a_4(\theta ,g)=g^4\mathrm{sinh}^2\theta .`$ (65)
We can now expand $`\left|T(\theta ,g,A)\right|^2`$ in powers of the field $`A(t)`$ and identify the coefficients $`t_{2k}(\theta ,g)`$ in (44) thereafter. To achieve this we simply have to carry out the series expansion of the denominator in (63). The latter admits the following compact form

$$\frac{1}{a_0(\theta ,g)+a_2(\theta ,g)A^2+a_4(\theta ,g)A^4}=\underset{k=0}{\overset{\mathrm{}}{}}c_{2k}(\theta ,g)A^{2k},$$
(66)
with $`c_0(\theta ,g)=1/a_0(\theta ,g)`$ and

$$c_{2k}(\theta ,g)=\frac{c_{2k2}(\theta ,g)a_2(\theta ,g)+c_{2k4}(\theta ,g)a_4(\theta ,g)}{a_0(\theta ,g)},$$
(67)
for $`k>0`$. We understand here that all coefficients $`c_{2k}`$ with $`k<0`$ are vanishing, such that from this formula all the coefficients $`c_{2k}`$ may be computed recursively. Hence, by comparing with the series expansion (44), we find the following closed formula for the coefficients $`t_{2k}(\theta ,g)`$

$$t_{2k}(\theta ,g)=[\stackrel{~}{a}_0(\theta ,g)a_0(\theta ,g)]c_{2k}(\theta ,g)k>0.$$
(68)
The first coefficients then simply read

$`t_0(\theta ,g)`$ $`=`$ $`{\displaystyle \frac{\stackrel{~}{a}_0(\theta ,g)}{a_0(\theta ,g)}}=|T(\theta ,E_0=0)|^2,`$ (69)
$`t_2(\theta ,g)`$ $`=`$ $`{\displaystyle \frac{a_2(\theta ,g)}{a_0(\theta ,g)}}\left[1t_0(\theta ,g)\right]={\displaystyle \frac{8g^4(4+g^2)\mathrm{sinh}^22\theta }{(16g^2+(4+g^2)^2\mathrm{sinh}^2\theta )^2}},`$ (70)
$`t_4(\theta ,g)`$ $`=`$ $`\left[{\displaystyle \frac{a_4(\theta ,g)}{a_2(\theta ,g)}}{\displaystyle \frac{a_2(\theta ,g)}{a_0(\theta ,g)}}\right]t_2(\theta ,g),`$ (71)
and so on. It is now clear how to obtain also the higher terms analytically, but since they are rather cumbersome we do not report them here.

Having computed the coefficients $`t_{2k}`$, we can evaluate the series (45) and (46) in principle to any desired order. For some concrete values of the laser and defect parameters the results of our evaluations are depicted in figure 3.

The main observation from part (a) is that the defect acts as a filter selecting higher harmonics of even order of the laser frequency. Furthermore, from the zoom of the peak regions, we see that there are satellite peaks appearing near the main harmonics. They reduce their intensity when $`\tau `$ is increased, such that with longer pulse length the harmonics become more and more pronounced. We also investigated that for different frequencies $`\omega `$ the general structure will not change. Increasing the field amplitude $`E_0`$, simply lifts up the whole plot without altering very much its overall structure. We support these findings in two alternative ways, either by computing directly (42) numerically or, more instructively, by evaluating the sums (45) and (46).

Part (b) shows the analysis for a double defect system with one defect situated at $`x=0`$ and the other at $`x=y`$. The double defect amplitudes are computed directly from (14) and (15) with the expression for the single defect (61) and (62). Since now both $`A`$ and $`\dot{A}`$ appear explicitly in the formulae for the $`R`$’s and $`T`$’s, it is clear that the expansion of the double defect can not be of type I, but it turns out to be of type II, i.e. of the form (47). Hence, we will now expect that besides the even also the odd multiples of $`\omega `$ will be filtered out, which is indeed visible in part (b) for various distances. Here we have only plotted a continuous spectrum for $`y=0.5`$, whereas for reasons of clarity, we only drew the enveloping function which connects the maxima of the harmonics for the remaining distances. We observe that now not only odd multiples of the frequency emerge in addition to the ones in (a) as harmonics, but also that we obtain much higher harmonics and the cut-off is shifted further to the ultraviolet. Furthermore, we observe a regular pattern in the enveloping function, which appears to be independent of $`y`$. Similar patterns were observed before in the literature, as for instance in the context of atomic physics described by a Klein-Gordon formalism (see figure 2 in ).

Coming now to the main point of our analysis we would like to see how this structure is reflected in the harmonic spectra. The result of the evaluation of (59) is depicted in figure 3 parts (c) and (d). We observe a very similar spectrum as we have already computed for the Fourier transform of the transmission amplitude, which is not entirely surprising with regard to the expression (59). The cut-off frequencies are essentially identical. From the comparison between $`𝒳`$ and the enveloping function for $`𝒯`$ we deduce, that the term involving the transmission amplitude clearly dominates the spectrum.

The important general deduction from these computations is of course that *harmonics of higher order do emerge in the emission spectrum of impurity systems, such that harmonics can be generated from solid state devices*.

## 3 Conductance from the Kubo formula

Having characterized various features of defects, I will proceed with the main theme of the talk, that is the computation of the DC conductance. In the absence of impurities it can be obtained from the Kubo formula in the form

$$G(T)=\underset{\omega 0}{lim}\frac{1}{2\omega \pi ^2}_{\mathrm{}}^{\mathrm{}}𝑑te^{i\omega t}J(t)J(0)_{T,m}.$$
(72)
We proposed in  a generalization of (72) in the form of (1). The key quantity needed for the explicit computation of (72) or (1) are the occurrence of the temperature dependent current-current correlation functions $`J(r)J(0)_{T,m}`$ or $`J(r)Z_\alpha J(0)_{T,m}`$, respectively.

In the zero temperature regime two-point correlation functions can be computed in general by means of the form factor bootstrap approach . In this approach one expands the two-point function between two local operators $`𝒪`$ and $`𝒪^{}`$ in terms of the series

$`𝒪(r)𝒪^{}(0)_{T=0,m}`$ $`=`$ $`{\displaystyle \underset{n=1}{\overset{\mathrm{}}{}}}{\displaystyle \underset{\mu _1\mathrm{}\mu _n}{}}{\displaystyle \frac{d\theta _1\mathrm{}d\theta _n}{n!(2\pi )^n}\underset{i=1}{\overset{n}{}}e^{rm_i\mathrm{cosh}\theta _i}}`$ (73)
$`\times F_n^{𝒪|\mu _1\mathrm{}\mu _n}(\theta _1,\mathrm{},\theta _n)\left[F_n^{𝒪^{}|\mu _1\mathrm{}\mu _n}(\theta _1,\mathrm{},\theta _n)\right]^{},`$
where we choose $`x^\mu =(ir,0)`$. The form factors are defined as matrix elements of the local operator $`𝒪(\stackrel{}{x})`$ located at the origin between a multiparticle in-state and the vacuum,

$$F_n^{𝒪|\mu _1\mathrm{}\mu _n}(\theta _1,\theta _2\mathrm{},\theta _n):=0|𝒪(0)|Z_{\mu _1}^{}(\theta _1)Z_{\mu _2}^{}(\theta _2)\mathrm{}Z_{\mu _n}^{}(\theta _n).$$
(74)
The expansion (73) is simply obtained by inserting complete states on the r.h.s. One may proceed similarly by inserting one more set of complete states when a defect is present and obtains

$`J(r)Z_\alpha J(0)_{T=0,m}={\displaystyle \underset{n,m=1}{\overset{\mathrm{}}{}}}{\displaystyle \underset{\mu _1\mathrm{}\mu _n;\nu _1\mathrm{}\nu _m}{}}{\displaystyle \frac{d\theta _1\mathrm{}d\theta _nd\stackrel{~}{\theta }_1\mathrm{}d\stackrel{~}{\theta }_m}{m!n!(2\pi )^{n+m}}F_n^{J|\mu _1\mathrm{}\mu _n}(\theta _1\mathrm{}\theta _n)}`$
$`\times Z_{\mu _n}(\theta _n)\mathrm{}Z_{\mu _1}(\theta _1)|Z_\alpha |Z_{\nu _1}(\stackrel{~}{\theta }_1)\mathrm{}Z_{\nu _m}(\stackrel{~}{\theta }_m)F_m^{J|\nu _1\mathrm{}\nu _m}(\stackrel{~}{\theta }_1\mathrm{}\stackrel{~}{\theta }_m)^{}e^{r\underset{i=1}{\overset{n}{}}m_i\mathrm{cosh}\theta _i}.`$ (75)
This means there are three principle steps left in order to obtain the conductance from the expression in (1). (a) The computation of the form factors (74) and the matrix elements involving the defect operator occurring in (75). (b) The integration in $`r`$ and (c) the limit $`\omega 0`$. Step (a) can be performed in two alternative ways either by solving certain consistency equations for the form factors and defect matrix elements or by direct computation. For the latter we require a representation for the particle creation operators $`Z_\mu (\theta )`$, the defect operator $`Z_\alpha `$ and the local operator $`𝒪(r)`$ which is the current in this case.

### 3.1 The massless limit

Remarkably when carrying out the massless limit of the above expressions, the steps (b) and (c) can be carried out generically. To perform such a limit we proceed according to the massless limit prescription as suggested originally in . It consists of carrying out the limit $`m0`$ in the high energy regime. In order to do this one replaces in every rapidity dependent expression $`\theta `$ by $`\theta \pm \sigma `$, where an additional auxiliary parameter $`\sigma `$ has been introduced. Thereafter one takes the limit $`\sigma \mathrm{}`$, $`m0`$ while keeping the quantity $`\widehat{m}=m/2\mathrm{exp}(\sigma )`$ finite. For instance, carrying out this prescription for the momentum yields $`p_\pm =\pm \widehat{m}\mathrm{exp}(\pm \theta )`$, such that one may view the model as splitted into its two chiral sectors and one can speak naturally of left (L) and right (R) movers. For the form factors in (75) the massless limit yields

$$\underset{\sigma \mathrm{}}{lim}F_n^{𝒪|\mu _1\mathrm{}\mu _n}(\theta _1+\eta _1\sigma ,\mathrm{},\theta _n+\eta _n\sigma )=F_{\nu _1\mathrm{}\nu _n}^{𝒪|\mu _1\mathrm{}\mu _n}(\theta _1,\mathrm{},\theta _n),$$
(76)
with $`\eta _i=\pm 1`$ and $`\nu _i=R`$ for $`\eta _i=+`$ and $`\nu _i=L`$ for $`\eta _i=`$. Namely, in the massless limit every massive $`n`$-particle form factor is mapped into $`2^n`$ massless form factors. Using these expressions, performing a Wick rotation and introducing the variable $`E=_{i=1}^n\widehat{m}_ie^{\theta _i}`$, we obtain from (75)

$`J(r)Z_\alpha J(0)_{T=m=0}={\displaystyle \underset{n,m=1}{\overset{\mathrm{}}{}}}{\displaystyle \underset{\mu _1\mathrm{}\mu _n;\nu _1\mathrm{}\nu _m}{}}{\displaystyle \frac{d\theta _1\mathrm{}d\theta _nd\stackrel{~}{\theta }_1\mathrm{}d\stackrel{~}{\theta }_m}{m!n!(2\pi )^{n+m}}F_{R_1\mathrm{}R_n}^{J|\mu _1\mathrm{}\mu _n}(\theta _1,\mathrm{},\theta _n)}`$
$`\times Z_{\mu _n}^R(\theta _n)\mathrm{}Z_{\mu _1}^R(\theta _1)|Z_\alpha |Z_{\nu _1}^R(\stackrel{~}{\theta }_1)\mathrm{}Z_{\nu _m}^R(\stackrel{~}{\theta }_m)F_{R_1\mathrm{}R_m}^{J|\nu _1\mathrm{}\nu _m}(\stackrel{~}{\theta }_1,\mathrm{},\stackrel{~}{\theta }_m)^{}e^{irE}.`$ (77)
We note that for the massless prescription to work, the matrix element involving the defect $`Z_\alpha `$ can only depend on the rapidity differences, which will indeed be the case as we see below. Performing the variable transformation $`\theta _n\mathrm{ln}E^{}/\widehat{m}_n_{i=1}^n\widehat{m}_i/\widehat{m}_ne^{\theta _i}`$, we re-write the r.h.s. of (77) as

$`{\displaystyle \underset{n,m=1}{\overset{\mathrm{}}{}}}{\displaystyle \underset{\mu _1\mathrm{}\mu _n;\nu _1\mathrm{}\nu _m}{}}{\displaystyle _0^E}𝑑E^{}{\displaystyle \underset{\mathrm{}}{\overset{\mathrm{ln}E^{}/\widehat{m}_n}{}}}{\displaystyle \frac{d\theta _1\mathrm{}d\theta _{n1}}{n!(2\pi )^n}}{\displaystyle \underset{\mathrm{}}{\overset{\mathrm{}}{}}}{\displaystyle \frac{d\stackrel{~}{\theta }_1\mathrm{}d\stackrel{~}{\theta }_m}{m!(2\pi )^m}}F_{R_1\mathrm{}R_n}^{J|\mu _1\mathrm{}\mu _n}(\theta _1,\mathrm{},\theta _n(E^{}))`$
$`\times Z_{\mu _n}^R(\theta _n(E^{}))\mathrm{}Z_{\mu _1}^R(\theta _1)|Z_\alpha |Z_{\nu _1}^R(\stackrel{~}{\theta }_1)\mathrm{}Z_{\nu _m}^R(\stackrel{~}{\theta }_m)F_{R_1\mathrm{}R_m}^{J|\nu _1\mathrm{}\nu _m}(\stackrel{~}{\theta }_1,\mathrm{},\stackrel{~}{\theta }_m)^{}e^{irE^{}}.`$ (78)
We substitute now this correlation function into the Kubo formula, shift all rapidities as $`\theta _i\theta _i+`$ $`\mathrm{ln}E^{}/\widehat{m}_n`$, $`\stackrel{~}{\theta }_i\stackrel{~}{\theta }_i+`$ $`\mathrm{ln}E^{}/\widehat{m}_n`$, use the Lorentz invariance of the form factors222Denoting by $`s`$ the Lorentz spin of the operator $`𝒪`$ and $`\lambda `$ being a constant, the form factors satisfy
$$F_n^{𝒪|\mu _1\mathrm{}\mu _n}(\theta _1+\lambda ,\mathrm{},\theta _n+\lambda )=e^{s\lambda }F_n^{𝒪|\mu _1\mathrm{}\mu _n}(\theta _1,\mathrm{},\theta _n).$$
and carry out the integration in $`dE^{}`$

$`G^\alpha `$ $`=`$ $`\underset{\omega 0}{lim}{\displaystyle \frac{\omega ^{2s2}}{\widehat{m}_n^{2s}\pi }}{\displaystyle \underset{\mu _1\mathrm{}\mu _n;\nu _1\mathrm{}\nu _m}{}}{\displaystyle \underset{\mathrm{}}{\overset{0}{}}}{\displaystyle \frac{d\theta _1\mathrm{}d\theta _{n1}}{n!(2\pi )^n}}{\displaystyle \underset{\mathrm{}}{\overset{\mathrm{}}{}}}{\displaystyle \frac{d\stackrel{~}{\theta }_1\mathrm{}d\stackrel{~}{\theta }_m}{m!(2\pi )^m}}{\displaystyle \frac{1}{1_{i=1}^{n1}\widehat{m}_i/\widehat{m}_ne^{\theta _i}}}`$
$`\times Z_{\mu _n}^R(\mathrm{ln}(1{\displaystyle _{i=1}^{n1}}\widehat{m}_i/\widehat{m}_ne^{\theta _i}))\mathrm{}Z_{\mu _1}^R(\theta _1)|Z_\alpha |Z_{\nu _1}^R(\stackrel{~}{\theta }_1)\mathrm{}Z_{\nu _m}^R(\stackrel{~}{\theta }_m)`$
$`\times F_{R_1\mathrm{}R_n}^{J|\mu _1\mathrm{}\mu _n}(\theta _1,\mathrm{},\mathrm{ln}(1{\displaystyle \underset{i=1}{\overset{n1}{}}}\widehat{m}_i/\widehat{m}_ne^{\theta _i}))F_{R_1\mathrm{}R_m}^{J|\nu _1\mathrm{}\nu _m}(\stackrel{~}{\theta }_1,\mathrm{},\stackrel{~}{\theta }_m)^{}.`$
We state various observations: Since the matrix element involving the defect only depends on the rapidity difference, it is not affected by the shifts. Operators with Lorentz spin $`s=1`$ play a very special role in (3.1), which makes the current operator especially distinguished. In that case the r.h.s. of (3.1) becomes independent of the frequency $`\omega `$ and the limit is carried out trivially. Furthermore, since the final expression has to be independent of $`\widehat{m}_n`$, we deduce that the form factors have to be linearly dependent on $`\widehat{m}_n`$.

### 3.2 Realization of the defect operator

A realization of $`Z_\alpha `$ can be achieved very much in analogy to a realization of local operators, i.e. as exponentials of bilinears in Zamolodchikov–Faddeev operators . For the case of a boundary a generic model independent realization for the boundary operator B was originally proposed in  for the parity invariant case, i.e. $`R=\stackrel{~}{R}`$ . This proposal was generalized to the defect operator in  with the same restriction and for self-conjugated particles. Here we extend this realization in order to incorporate the possibility of parity breaking as well as non self-conjugated particles. A non-trivial consistency check for the validity of our proposal will be ultimately provided when exploiting it in the computation of the conductance, obtained by entirely different means as will be presented in part II. The realization we want to propose here is a direct generalization of the one presented in , namely

$$Z_\alpha =:\mathrm{exp}[\frac{1}{4\pi }_{\mathrm{}}^{\mathrm{}}D_\alpha (\theta )d\theta ]:,$$
(80)
where : : denotes normal ordering and the operator $`D_\alpha (\theta )`$ has the form

$`D_\alpha (\theta )`$ $`=`$ $`{\displaystyle \underset{i}{}}[K_i^\alpha (\theta )Z_i^{}(\theta )Z_{\overline{ı}}^{}(\theta )+\stackrel{~}{K}_i^\alpha (\theta )^{}Z_{\overline{ı}}(\theta )Z_i(\theta )`$ (81)
$`+W_i^\alpha (\theta )Z_i^{}(\theta )Z_i(\theta )+\stackrel{~}{W}_i^\alpha (\theta )^{}Z_i^{}(\theta )Z_i(\theta )],`$
with $`K_i^\alpha (\theta ):=R_i^\alpha (\frac{i\pi }{2}\theta )`$, $`\stackrel{~}{K}_i^\alpha (\theta ):=\stackrel{~}{R}_i^\alpha (\frac{i\pi }{2}\theta )`$, $`W_i^\alpha (\theta ):=T_i^\alpha (\frac{i\pi }{2}\theta )`$ and $`\stackrel{~}{W}_i^\alpha (\theta ):=\stackrel{~}{T}_i^\alpha (\frac{i\pi }{2}\theta )`$. In comparison with  we have used a slightly different normalization factor, since in general we have contributions in the sum over $`i`$ in (81) including both particles and anti-particles, as for the complex free Fermion we shall treat below. Following the arguments given in , the operator $`D_\alpha (\theta )`$ depends on the amplitudes $`R(\theta )`$, $`T(\theta )`$, $`\stackrel{~}{R}(\theta )`$ and $`\stackrel{~}{T}(\theta )`$ with their arguments shifted, as considered also in .

### 3.3 Defect matrix elements

Having now a concrete generic realization of the defect (80), we can compute the defect matrix elements. One way of doing this is to solve a set of consistency equations which relate the lower particle matrix elements to higher particle ones, similar as in the standard form factor program . Such kind of iterative equations were proposed in  for a parity invariant defect and for a real free fermionic and bosonic theory. We generalize this here and note first that the operator (80) becomes

$$\underset{R,\stackrel{~}{R}0;T,\stackrel{~}{T}1}{lim}Z_\alpha =:\mathrm{exp}[\frac{1}{2\pi }_{\mathrm{}}^{\mathrm{}}d\theta \underset{i}{}Z_i^{}(\theta )Z_i(\theta )]:,$$
(82)
and the defect should act in this case as the identity operator, which fixes our normalization to $`Z_i(\theta _1)Z_\alpha Z_j^{}(\theta _2)=2\pi \delta (\theta _{12})\delta _{ij}`$ after having contracted according to Wick’s theorem. For two particles we find,

$`Z_{\overline{ı}}(\theta _1)Z_i(\theta _2)Z_\alpha `$ $`=`$ $`\pi \widehat{K}_i^\alpha (\theta _2)\delta (\widehat{\theta }_{12}),`$ (83)
$`Z_\alpha Z_i^{}(\theta _1)Z_{\overline{ı}}^{}(\theta _2)`$ $`=`$ $`\pi \widehat{K}_i^\alpha (\theta _1)^{}\delta (\widehat{\theta }_{12}),`$ (84)
$`Z_i(\theta _1)Z_\alpha Z_j^{}(\theta _2)`$ $`=`$ $`\pi \widehat{W}_i^\alpha (\theta _1)\delta (\theta _{12})\delta _{ij}.`$ (85)
For later convenience we have introduced the functions

$`\widehat{K}_i^\alpha (\theta )`$ $`=`$ $`K_i^\alpha (\theta )+S_{\overline{ı}i}(2\theta )K_{\overline{ı}}^\alpha (\theta )=\stackrel{~}{K}_i^\alpha (\theta )+S_{i\overline{ı}}(2\theta )\stackrel{~}{K}_{\overline{ı}}^\alpha (\theta ),`$ (86)
$`\widehat{W}_i^\alpha (\theta )`$ $`=`$ $`W_i^\alpha (\theta )+\stackrel{~}{W}_i^\alpha (\theta )^{}=\stackrel{~}{W}_{\overline{ı}}^\alpha (\theta )+W_{\overline{ı}}^\alpha (\theta )^{}=\widehat{W}_{\overline{ı}}^\alpha (\theta )^{},`$ (87)
since the $`K_i^\alpha `$, $`\stackrel{~}{K}_i^\alpha `$,$`W_i^\alpha `$and $`\stackrel{~}{W}_i^\alpha `$ amplitudes defined before will repeatedly appear in the combinations (86), (87) in what follows. The latter equalities in (86), (87) follow simply from

$$\stackrel{~}{W}_i^\alpha (\theta )=W_{\overline{ı}}^\alpha (\theta )=\stackrel{~}{W}_{\overline{ı}}^\alpha (i\pi \theta )^{},\stackrel{~}{K}_i^\alpha (\theta )=S_{i\overline{ı}}(2\theta )K_{\overline{ı}}^\alpha (\theta )=S_{i\overline{ı}}(2\theta )\stackrel{~}{K}_{\overline{ı}}^\alpha (i\pi \theta )^{},$$
(88)
which are in turn consequences of the crossing-hermiticity properties (5)-(6). With these matrix elements we can construct the ones involving more particles recursively from

$`F_\alpha ^{\mu _m\mathrm{}\mu _1\nu _1\mathrm{}\nu _n}(\theta _m\mathrm{}\theta _1,\theta _1^{}\mathrm{}\theta _n^{}):=Z_{\mu _m}(\theta _m)\mathrm{}Z_{\mu _1}(\theta _1)Z_\alpha Z_{\nu _1}^{}(\theta _1^{})\mathrm{}Z_{\nu _n}^{}(\theta _n^{})=`$
$`\pi {\displaystyle \underset{l=2}{\overset{m}{}}}\delta _{\mu _1\overline{\mu }_l}\delta (\widehat{\theta }_{1l})\widehat{K}_{\mu _1}^\alpha (\theta _1){\displaystyle \underset{p=1}{\overset{l1}{}}}S_{\mu _1\mu _p}(\theta _{1p})F_\alpha ^{\mu _m\mathrm{}\stackrel{ˇ}{\mu }_l\mathrm{}\mu _2\nu _1\mathrm{}\nu _n}(\theta _m\mathrm{}\stackrel{ˇ}{\theta }_l\mathrm{}\theta _2,\theta _1^{}\mathrm{}\theta _n^{})`$ (89)
$`+\pi {\displaystyle \underset{l=1}{\overset{n}{}}}\delta _{\mu _1\nu _l}\delta (\theta _1\theta _l^{})\widehat{W}_{\mu _1}^\alpha (\theta _1){\displaystyle \underset{p=1}{\overset{l1}{}}}S_{\mu _1\nu _p}(\theta _{1p})F_\alpha ^{\mu _m\mathrm{}\mu _2\nu _1\mathrm{}\stackrel{ˇ}{\nu }_l\mathrm{}\nu _n}(\theta _m\mathrm{}\theta _2,\theta _1^{}\mathrm{}\stackrel{ˇ}{\theta }_l^{}\mathrm{}\theta _n^{})`$
$`F_\alpha ^{\mu _m\mathrm{}\mu _1\nu _1\mathrm{}\nu _n}(\theta _m\mathrm{}\theta _1,\theta _1^{}\mathrm{}\theta _n^{})=`$ (90)
$`\pi {\displaystyle \underset{l=2}{\overset{n}{}}}\delta _{\nu _1\overline{\nu }_l}\delta (\widehat{\theta }_{1l}^{})\widehat{K}_{\nu _1}^\alpha (\theta _1^{})^{}{\displaystyle \underset{p=1}{\overset{l1}{}}}S_{\nu _1\mu _p}(\theta _{1p})F_\alpha ^{\mu _m\mathrm{}\mu _1\nu _2\mathrm{}\stackrel{ˇ}{\nu }_l\mathrm{}\nu _n}(\theta _m\mathrm{}\theta _1,\theta _2^{}\mathrm{}\stackrel{ˇ}{\theta }_l^{}\mathrm{}\theta _n^{})`$
$`+\pi {\displaystyle \underset{l=1}{\overset{m}{}}}\delta _{\nu _1\mu _l}\delta (\theta _1^{}\theta _l)\widehat{W}_{\nu _1}^\alpha (\theta _1^{})^{}{\displaystyle \underset{p=1}{\overset{l1}{}}}S_{\nu _1\mu _p}(\theta _{1p})F_\alpha ^{\mu _m\mathrm{}\stackrel{ˇ}{\mu }_l\mathrm{}\mu _1\nu _2\mathrm{}\nu _n}(\theta _m\mathrm{}\stackrel{ˇ}{\theta }_l\mathrm{}\theta _1,\theta _2^{}\mathrm{}\theta _n^{}).`$
Here we denoted with the check on the rapidities $`\stackrel{ˇ}{\theta }`$ the absence of the corresponding particle in the matrix element. It is clear from the expressions (80) and (81) that the only possible non-vanishing matrix elements (89) are those when $`n+m`$ is even. Taking (83)-(85) as the initial conditions for the recursive equations (89)-(90), we can now either solve them iteratively or use (80) and evaluate the matrix elements directly. Closed solutions for these equations have been presented for the first time in .

### 3.4 Free Fermion wire with impurities

At this point we have to abandon the general discussion and consider a concrete theory, which for the reasons already explained we choose to be the complex free Fermion. Then the generators of the ZF-algebra *Z*$`{}_{i}{}^{}(\theta ),`$ *Z*$`{}_{i}{}^{}(\theta )`$ are just the usual creation and annihilation operators $`a_i(\theta ),a_i^{}(\theta )`$.

#### 3.4.1 Defect matrix elements

Let us now use (80)-(81) in order to evaluate matrix elements involving the defect operator. In what follows, the most relevant matrix elements are those involving four particles, for which we compute

$`a_i(\theta _1)a_{\overline{ı}}(\theta _2)Z_\alpha a_{\overline{ı}}^{}(\theta _3)a_i^{}(\theta _4)`$ $`=`$ $`w_{i\overline{ı}}^\alpha (\theta _{1,}\theta _2)\delta (\theta _{14})\delta (\theta _{23})+k_{ii}^\alpha (\theta _{1,}\theta _4)\delta (\widehat{\theta }_{12})\delta (\widehat{\theta }_{34}),`$
$`a_i(\theta _1)a_i(\theta _2)Z_\alpha a_j^{}(\theta _3)a_j^{}(\theta _4)`$ $`=`$ $`\pi ^2\widehat{W}_i^\alpha (\theta _1)\widehat{W}_i^\alpha (\theta _2)\delta (\theta _{13})\delta (\theta _{24})\delta _{ij},`$
$`a_i(\theta _1)a_k(\theta _2)a_i(\theta _3)Z_\alpha a_i^{}(\theta _4)`$ $`=`$ $`\pi ^2\widehat{W}_i^\alpha (\theta _4)\widehat{K}_i^\alpha (\theta _2)\left[\delta (\theta _{14})\delta (\widehat{\theta }_{23})\delta (\widehat{\theta }_{12})\delta (\theta _{34})\right]\delta _{i\overline{k}},`$
$`a_i(\theta _1)Z_\alpha a_i^{}(\theta _2)a_k^{}(\theta _3)a_i^{}(\theta _4)`$ $`=`$ $`\pi ^2\widehat{W}_i^\alpha (\theta _1)\widehat{K}_i^\alpha (\theta _3)^{}\left[\delta (\widehat{\theta }_{23})\delta (\theta _{14})\delta (\theta _{12})\delta (\widehat{\theta }_{34})\right]\delta _{i\overline{k}},`$
with the abbreviations

$$w_{i\overline{ı}}^\alpha (\theta _{1,}\theta _2)=\pi ^2\widehat{W}_i^\alpha (\theta _1)\widehat{W}_{\overline{ı}}^\alpha (\theta _2)\mathrm{and}k_{ii}^\alpha (\theta _{1,}\theta _2)=\pi ^2\widehat{K}_i^\alpha (\theta _1)\widehat{K}_i^\alpha (\theta _2)^{}.$$
(91)
One can now try to find solutions for all $`n`$-particle form factors either from (89)-(90) or by direct computation. For instance for the stated choice of particles involved, we compute

$`F_\alpha ^{m\times (i\overline{ı})n\times (\overline{ı}i)}(\theta _{2m}\mathrm{}\theta _1,\theta _1^{}\mathrm{}\theta _{2n}^{})={\displaystyle \underset{k=0}{\overset{\mathrm{min}(n,m)}{}}}{\displaystyle \frac{(1)^{m+n2k}\pi ^{n+m}}{(mk)!(nk)!k!k!}}{\displaystyle _{\mathrm{}}^{\mathrm{}}}𝑑\beta _1\mathrm{}𝑑\beta _{2n+2m}`$
$`\times det𝒜^{2n}(\beta _1\mathrm{}\beta _{2n};\theta _1^{}\mathrm{}\theta _{2n}^{})det𝒜^{2m}(\beta _{2n+1}\mathrm{}\beta _{2n+2m};\theta _1\mathrm{}\theta _{2m})`$
$`\times {\displaystyle \underset{p=1}{\overset{k}{}}}\widehat{W}_i^\alpha (\beta _{2p})\widehat{W}_{\overline{ı}}^\alpha (\beta _{2p1})\delta (\beta _{2p}\beta _{2n+2p})\delta (\beta _{2p1}\beta _{2n+2p1})`$ (92)
$`\times {\displaystyle \underset{p=1+k}{\overset{n}{}}}\widehat{K}_i^\alpha (\beta _{2p})^{}\delta (\beta _{2p}+\beta _{2p1}){\displaystyle \underset{p=1+k+n}{\overset{n+m}{}}}\widehat{K}_i^\alpha (\beta _{2p})\delta (\beta _{2p}+\beta _{2p1}),`$
where $`𝒜^{\mathrm{}}(\theta _1\mathrm{}\theta _{\mathrm{}};\theta _1^{}\mathrm{}\theta _{\mathrm{}}^{})`$ is a rank $`\mathrm{}`$ matrix whose entries are given by

$$𝒜_{ij}^{\mathrm{}}=\mathrm{cos}^2[(ij)\pi /2]\delta (\theta _i\theta _j^{}),1i,j\mathrm{}.$$
(93)
The matrix elements are computed similarly as in  and references therein. Likewise we compute

$`F_\alpha ^{n\times i+m\times i}(\theta _n\mathrm{}\theta _1,\theta _1^{}\mathrm{}\theta _m^{})`$ $`=`$ $`\delta _{n,m}{\displaystyle \frac{\pi ^n(1)^{n1}}{n!}}{\displaystyle _{\mathrm{}}^{\mathrm{}}}𝑑\beta _1\mathrm{}𝑑\beta _n{\displaystyle \underset{k=1}{\overset{n}{}}}\widehat{W}_i^\alpha (\theta _k)`$ (94)
$`\times det^n(\theta _n\mathrm{}\theta _1;\beta _1\mathrm{}\beta _n)det^n(\beta _1\mathrm{}\beta _n;\theta _1^{}\mathrm{}\theta _n^{}),`$
where we introduced a new rank $`\mathrm{}`$ matrix $`^{\mathrm{}}(\theta _1\mathrm{}\theta _{\mathrm{}};\theta _1^{}\mathrm{}\theta _{\mathrm{}}^{})`$ whose entries are now simply given by

$$_{ij}^{\mathrm{}}=\delta (\theta _i\theta _j^{}),1i,j\mathrm{}.$$
(95)
One can verify explicitly  that these expressions indeed satisfy (89) and (90) .

#### 3.4.2 Conductance in the $`T=m=0`$ regime

It is well-known that for a free Fermion theory (also for a single complex free Fermion) the conformal $`U(1)`$-current-current correlation function is simply

$$J(r)J(0)_{T=m=0}=\frac{1}{r^2}.$$
(96)
This expression can also be obtained by using the expansion (73), together with the massless prescription as outlined above and the expressions for the only non-vanishing form factors of the current operator in the complex free Fermion theory

$$F_2^{J|\overline{ı}i}(\theta ,\stackrel{~}{\theta })=F_2^{J|i\overline{ı}}(\theta ,\stackrel{~}{\theta })=i\pi me^{\frac{\theta +\stackrel{~}{\theta }}{2}}.$$
(97)
In particular, the massless limit of the previous expressions gives, according to the massless prescription,

$`F_{RR}^{J|\overline{ı}i}(\theta ,\stackrel{~}{\theta })`$ $`=`$ $`F_{RR}^{J|i\overline{ı}}(\theta ,\stackrel{~}{\theta })=2\pi i\widehat{m}e^{\frac{\theta +\stackrel{~}{\theta }}{2}},`$ (98)
$`F_{LL}^{J|\overline{ı}i}(\theta ,\stackrel{~}{\theta })`$ $`=`$ $`F_{LR}^{J|\overline{ı}i}(\theta ,\stackrel{~}{\theta })=F_{RL}^{J|\overline{ı}i}(\theta ,\stackrel{~}{\theta })=F_{LL}^{J|i\overline{ı}}(\theta ,\stackrel{~}{\theta })=F_{LR}^{J|i\overline{ı}}(\theta ,\stackrel{~}{\theta })=F_{RL}^{J|i\overline{ı}}(\theta ,\stackrel{~}{\theta })=0.`$ (99)
We these expressions we can evaluate (73) to (96). We may the insert (96) into (72) and the problem is reduced to find the Fourier transform of the function $`r^2`$, which is given by $`𝒫_{\mathrm{}}^{\mathrm{}}𝑑re^{i\omega r}r^2=\pi \omega `$ for $`\omega >0`$, with $`𝒫`$ denoting the principle value. This yields in the absence of a defect $`G(0)=1/2\pi `$, in complete agreement with the well-known classical expression for the conductance in a wire without any impurities, see for instance .

For the more complicated situation of $`n`$ defects $`Z_{\alpha _1}\mathrm{}Z_{\alpha _n}`$ located in space at positions $`y_{\alpha _1}\mathrm{}y_{\alpha _n}`$, we compute in the zero temperature and zero mass regime

$`J(r)Z_{\alpha _1}\mathrm{}Z_{\alpha _n}J(0)_{T=m=0}`$ $`=`$ $`{\displaystyle \frac{\widehat{m}^2}{2}}{\displaystyle \underset{i}{}}[{\displaystyle \underset{\mathrm{}}{\overset{\mathrm{}}{}}}{\displaystyle \frac{d\theta _1}{2}}e^{2r\widehat{m}\mathrm{cosh}\theta _1}\widehat{K}_i^{\alpha |R}(\theta _1){\displaystyle \underset{\mathrm{}}{\overset{\mathrm{}}{}}}{\displaystyle \frac{d\theta _2}{2}}\widehat{K}_i^{\alpha |R}(\theta _2)^{}`$ (100)
$`+{\displaystyle \underset{\mathrm{}}{\overset{\mathrm{}}{}}}{\displaystyle \frac{d\theta _1}{2}}e^{\theta _1r\widehat{m}e^{\theta _1}}\widehat{W}_i^{\alpha |R}(\theta _1){\displaystyle \underset{\mathrm{}}{\overset{\mathrm{}}{}}}{\displaystyle \frac{d\theta _2}{2}}e^{\theta _2r\widehat{m}e^{\theta _2}}\widehat{W}_{\overline{ı}}^{\alpha |R}(\theta _2)].`$
The functions $`\widehat{W}_i^{\alpha |R}(\theta )`$, $`\widehat{K}_i^{\alpha |R}(\theta )`$, $`\mathrm{}`$ defined in (100) are the massless limits of the corresponding functions $`\widehat{W}_i^\alpha (\theta )`$, $`\widehat{K}_i^\alpha (\theta )`$, $`\mathrm{}`$ For all the defects we considered, it turned out that the first contribution to the previous correlation function is actually vanishing, so that (100) is considerably simplified. In many of the examples, this is due to the fact that the amplitudes $`\widehat{K}_i^\alpha (\theta )`$ are vanishing in the first place, as a consequence of the crossing relations (88). The vanishing of the reflection part in (100) also occurs in some cases as a consequence of the parity of the function $`\widehat{K}_i^\alpha (\theta )`$. For instance, we find that, for the energy operator defect such function, although initially non-vanishing, satisfies $`\widehat{K}_i^\alpha (\theta )=\widehat{K}_i^\alpha (\theta )`$, such that $`lim_{m0}_{\mathrm{}}^{\mathrm{}}𝑑\theta \widehat{K}_i^\alpha (\theta )^{}=0`$.

We can now either use (100) to compute the conductance or evaluate the expression (3.1) directly in which the frequency limit is already taken, in both cases we obtain

$$G^\alpha (0)=\frac{1}{2(2\pi )^3}\underset{i}{}\underset{\mathrm{}}{\overset{0}{}}d\theta e^\theta w_{i\overline{ı}}^{\alpha |RR}[\mathrm{ln}(1e^\theta )_,\theta ].$$
(101)
There are, in addition, further generic results which can be obtained independently of the specific form of the defect. We present them at this stage and will confirm their validity below by some specific examples. Specializing to the case in which all $`\mathrm{}`$ defects are of the same type and equidistantly separated, i.e. $`y=y_{\alpha _1}=\mathrm{}=y_{\alpha _n}`$. We can identify two distinct regimes

$$w_{i\overline{ı}}^{\alpha |RR}(\theta _{1,}\theta _2)=\pi ^2\{\begin{array}{c}\overline{\widehat{W}_i^{\alpha |R}(\theta _1)\widehat{W}_i^{\alpha |R}(\theta _2)^{}}\mathrm{for}\mathrm{finite}y\hfill \\ |\widehat{W}_i^{\alpha |R}|^2\mathrm{for}y0\hfill \end{array}$$
(102)
where we used in addition (87). Supported by our explicit examples below, we find that for $`y0`$ in (102) the amplitudes $`\widehat{W}_i^{\alpha |R}(\theta )`$ become independent functions of the rapidity. As we have already argued above

$$k_{ii}^{\alpha |RR}(\theta _{1,}\theta _2)=0.$$
(103)
It will turn out, that the two regimes specified in (102) are also of a very distinct nature in the TBA context as presented in part II.

#### 3.4.3 A wire with impurities of energy operator type

Let us exemplify the working of the above formulae with a concrete defect operator. As a simple example we choose the energy operator defect as presented in section 2.3.1. Considering first a wire possessing a single defect of this type, we compute

$$\widehat{W}_i^\alpha (\theta )=\frac{4\mathrm{cos}B\mathrm{cosh}^2\theta }{\mathrm{cosh}2\theta +\mathrm{cos}2B},\widehat{K}_i^\alpha (\theta )=\frac{2i\mathrm{sin}B\mathrm{sinh}\theta }{\mathrm{sin}B\mathrm{cosh}\theta },w_{i\overline{ı}}^{\alpha |RR}(\theta _{1,}\theta _2)=(2\pi \mathrm{cos}B)^2$$
(104)
with $`B`$ being the effective coupling constant as defined in the caption of figure 1, such that

$$J(r)Z_\alpha J(0)_{T=m=0}=\frac{\mathrm{cos}^2B}{r^2}G^\alpha (0)=\frac{\mathrm{cos}^2B}{2\pi }.$$
(105)
It will turn out that this is in complete agreement with the corresponding result from the Landauer formula (1).

Proceeding in the same way for a wire with two or four impurities we evaluated  in the regime $`yr`$

$`J(r)Z_{\alpha _1}Z_{\alpha _2}J(0)_{T=m=0}`$ $`=`$ $`{\displaystyle \frac{4\left[1+\mathrm{sin}^4B\right]}{r^2\left[\mathrm{cos}^2(2B)3\right]^2}},`$ (106)
$`G^{\alpha _1\alpha _2}(0)`$ $`=`$ $`{\displaystyle \frac{2}{\pi }}{\displaystyle \frac{1+\mathrm{sin}^4B}{\left[3\mathrm{cos}^2(2B)\right]^2}},`$ (107)
$`J(r)Z_{\alpha _1}Z_{\alpha _2}Z_{\alpha _3}Z_{\alpha _4}J(0)_{T=m=0}`$ $`=`$ $`{\displaystyle \frac{1}{2r^2}}\left[1+{\displaystyle \frac{\mathrm{cos}^8B}{[\mathrm{cos}^4B2(1+\mathrm{sin}^2B)^2]^2}}\right],`$ (108)
$`G^{\alpha _1\alpha _2\alpha _3\alpha _4}(0)`$ $`=`$ $`{\displaystyle \frac{1}{4\pi }}\left(1+{\displaystyle \frac{\mathrm{cos}^8B}{[\mathrm{cos}^4B2(1+\mathrm{sin}^2B)^2]^2}}\right).`$ (109)
In the regime $`y0`$, we obtained

$`\underset{y0}{lim}J(r)Z_{\alpha _1}Z_{\alpha _2}J(0)_{T=m=0}`$ $`=`$ $`{\displaystyle \frac{1}{r^2}}{\displaystyle \frac{\mathrm{cos}^4B}{(1+\mathrm{sin}^2B)^2}},`$ (110)
$`\underset{y0}{lim}G^{\alpha _1\alpha _2}(0)`$ $`=`$ $`{\displaystyle \frac{1}{2\pi }}{\displaystyle \frac{\mathrm{cos}^4B}{(1+\mathrm{sin}^2B)^2}},`$ (111)
$`\underset{y0}{lim}J(r)Z_{\alpha _1}Z_{\alpha _2}Z_{\alpha _3}Z_{\alpha _4}J(0)_{T=m=0}`$ $`=`$ $`{\displaystyle \frac{1}{r^2}}\left({\displaystyle \frac{\mathrm{cos}^4B}{\mathrm{cos}^4B2(1+\mathrm{sin}^2B)^2}}\right)^2,`$ (112)
$`\underset{y0}{lim}G^{\alpha _1\alpha _2\alpha _3\alpha _4}(0)`$ $`=`$ $`{\displaystyle \frac{1}{2\pi }}\left({\displaystyle \frac{\mathrm{cos}^4B}{\mathrm{cos}^4B2(1+\mathrm{sin}^2B)^2}}\right)^2.`$ (113)
It will turn out that we can reproduce these expressions by evaluating the Landauer formula (2) when computing the densities with the help of the TBA. This will now be outlined in part II together with the general conclusions concerning also this part.

###### Acknowledgments.

We would like to thank the organizers for their kind invitation, financial support and all their efforts to make this 50th anniversary celebration of the Instituto de Física Teórica possible. Furthermore we thank Carla Figueira de Morisson Faria (Max Born Institut Berlin) and Frank Göhmann (Universität Bayreuth) for collaboration. We are grateful to the Deutsche Forschungsgemeinschaft (Sfb288) for financial support.


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# Spin-Ice and Other Frustrated Magnets on the Pyrochlore Lattice

## 1  Introduction

The recent realization that DTO ( $`Dy_2Ti_2O_7`$) is a spin analog of regular ( $`I_h`$) ice, has caused considerable excitement. Ice has fascinated several generations of physicists in view of its apparent violation of the Third Law of Thermodynamics, by virtue of having an entropic ground state. The calorimetry experiment of Giauque and Stout  in 1936 was indeed one of the first triumphs of experimental low temperature physics, and theory followed experiment rapidly. The model of Pauling explained the origin of the entropy, as arising from the rearrangements of protons on the two possible locations on each $`HOH`$ bond, subject to the Bernal Fowler ice rule of two close protons and two far protons for each Oxygen on the wurtzite structure. DTO not only provides a spin realization of the two fold variable on each bond, it further gives one the handle of the Zeeman coupling between spins and the magnetic field, this energy reduces the degeneracy, and the expected entropy recovery have stimulated considerable activity in the community.

In this talk I will give a quick review of the basic phenomena and discuss the modeling of the system. I will discuss the basic model that has been proposed by us, and tested against various experiments, most sensitively the magnetization plateaus seen recently. I will also mention some unresolved issues, mainly the predicted long ranged order in the true ground state that has evaded observation by neutron scattering. After summarizing the situation of some other candidates for spin ice behaviour, most notably holmium titanate and the stannates, I briefly discuss the dynamical susceptibility that has been used to probe the nature of precursor spin liquid, i.e. the state that the spin ice melts into, it appears to be nontrivial in its correlations.

## 2 Basic Phenomenon and History

Early data  showed the surprising feature of entropy in the ground state, although crystallographic transitions prevented the cooling of $`I_h`$ ice in the wurtzite structure to very low temperatures. Bernal and Fowler pointed out the importance of minimizing dipolar energy in the proximity of each Oxygen by formulating the famous “ice rule”, i.e the rule that two protons are close by and two are further from each Oxygen so that there is a six fold manifold of states that dominate the configuration space. Pauling made the connection with experiments by estimating the global entropy arising from these local ice rules- the configurations on a single Oxygen influence the neighbours so there is a highly non trivial many body problem here. Pauling’s estimate of the ground state entropy as $`R\frac{1}{2}\mathrm{log}(\frac{3}{2})`$ turns out to be an inspired approximation in that that numerical computation of the entropy yield estimates that are close. In the world of models, this led to the celebrated two dimensional ice model, where the combinatorial problem was solved exactly by Lieb using Bethe’s Ansatz. Anderson showed that the identity between the Spinel B site sublattice and the wurtzite structure leads to an interesting connection with the configurational entropy in magnetite.

Harris et al showed in 1997 that the pyrochlore compound HTO ( $`Ho_2Ti_2O_7`$) could be considered as “spin ice” by noting the absence of LRO in neutron scattering and from $`\mu `$SR data. Moessner emphasized the fact that ferromagnetism plus a non collinear Ising type easy axis arrangement can lead to frustration, which is commonly associated with antiferromagnetism.

In a definitive experiment in 1999 Ramirez et al showed that the entropy of DTO has a shortfall from the expected $`R\mathrm{log}(2)`$ by an amount that is very close to the Pauling value, thus establishing it as the first clear spin ice system. In Figure(2) we see that the entropy in zero field powder DTO saturates nicely, and a finite field, as small as .5T releases some of the entropy. We return to discuss the details of “entropy recovery” later.

The currently popular basic model to describe the spin ice system was formulated in Siddharthan et al. It consists of local Ising variables pointing along or against the local easy axis found in each case by joining the sites to the center of either of the two tetrahedra it belongs to. These local moments interact via the long ranged magnetic dipole-dipole interaction in addition to the short ranged superexchange interaction $`J`$, which provides the single parameter of the theory. The values of the local moment are large for DTO (J=15/2 and $`p=gJ\mu _B`$= 10 $`\mu _B`$) so the dipolar interaction energy is $`2.3^0K`$ for nearest neighbours. The dipolar interaction is long ranged but not a source of divergences in this problem, since all the interesting physics is away from zero momentum (i.e. ferromagnetic region). An interesting point is that the ice rule configurations are increasingly important at lower temperatures, in Figure(3) we plot the fraction of tetrahedra in the ice rule configuration for three different values of $`J`$ taken from a crude monte carlo sampling.

It is infact easy to see that the six configurations allowed by the ice rule possess a net magnetic moment that points along or antiparallel to the three crystallographic axes, so at low temperature one expects a renormalization of the effective moment by a factor of $`\frac{2}{3}`$, and hence the uniform susceptibility by $`\frac{4}{9}`$. Data from Lawes and Ramirez on susceptibility is consistent with this expectation, as seen in Figure(4).

The agreement between experiments and theory on specific heat is quite good with the basic model, and one can fine-tune the basic model by adding superexchange at further neighbour distance to improve the agreement further. We note that the most stringent test is the behaviour of the magnetization versus magnetic field for different directions of the field. The prediction of Siddharthan, Shastry and Ramirez of magnetization plateaux for fields along $`<111>`$ direction represent the best test, since the plateau at $`1T`$ corresponds to some tetrahedra breaking the ice rule configurations, and going into a 3-in 1-out configuration. Recent experiments by Matsuhira et al bear out this prediction very well, as seen in Figure(5).

The onset of the second plateau is sharp at low temperatures, and can be used to experimentally define the ice rule energy scale. It should be regarded as the fingerprint of the ice rule physics. This scale arises from the competition beween the (known) ferromagnetic dipolar energy and the (unknown) antiferromagnetic superexchange. In Figure(6) we show the range over which the ice rule scale changes by changing the exchange $`J`$, this can be used ( with linear extrapolation) to deduce  $`J`$ if we know the location of the plateau.

The values of the magnetic moment at the first and second plateaux are easy to understand, the saturation values are $`\frac{1}{3}`$ and $`\frac{1}{2}`$ of the maximum.

The problem of entropy recovery in the presence of a uniform magnetic field was alluded to earlier. While the first experiment on this in Ref was on poweder samples, the monte carlo data  already gave indications of considerable fine structure in the specific heat depending upon the direction of the field relative to the symmetry axes. For example a double peak structure was predicted for fields along $`<1,1,\sqrt{2}>`$ direction which looks rather close to the double peak seen very recently in experiments.

We next mention holmium titanate HTO, where $`Ho^{3+}`$ has an identical magnetic moment as $`Dy^{+3}`$, and hence the same dipolar interaction, but possibly different exchange $`J`$. Initial experiments  showed a rising specific heat down at $`.5^0K`$, at which point the system fell out of equilibrium. One can interpret this in one of two possible ways. It is imaginable  that the system undergoes a transition to an long range ordered (LRO) state which is anyway predicted by theory (see below), and that the slow dynamics hides this transition. One has to then explain the difference between DTO and HTO as possibly arising from differences in the ice rule scale, or equivalently $`J`$, so that HTO would have a much lower ice rule temperature ( hence larger $`|J|`$) whereas DTO with a higher ice rule temperature would be stuck in a subset of configurations that would prevent it from undergoing a transition to a state with lower free energy. The other view point ascribes the difference in behaviour to the significant hyperfine coupling constants in HTO, as known from early work of Blote et al. Subtracting the nuclear component makes the data for HTO look similar to DTO, and the recent first principles calculations of the hyperfine constants of these two compounds  lends weight to this view point, as does the absence of LRO as indicated by neutron scattering and other experiments at low temperatures $`50^0mK`$.

Staying with the issue of LRO, we mention that even in the case of DTO one expects LRO at low enough temeratures. Siddharthan et al  were the first to show, by explicit enumeration of ground states for finite clusters, that the model for DTO should have LRO of a certain type. This has been corraborated by Melko et al, who use a loop algorithm to equilibriate the system rather than single spin flips, and find the same structure, with a transition at $`.2^0K`$. In contrast, neutron scattering sees no signs of LRO down to low temperatures $`50^0mK`$! Therefore it seems to me that DTO and possibly HTO may yet have a surprise in store at low temperatures.

Turning to other possible spin ice compounds, the stannates $`M_2Sn_2O_7`$ with $`M=Dy,Ho`$ have been recently proposed . These have small differences in lattice constants, and hence slightly different dipolar as well as superexchange interactions, and should be useful in fixing several details of the models.

Finally on the topic of spin ice, I would like to mention two very recent and nice experiments on the AC susceptibility of DTO. Schiffer et al  and Matsuhira et al  have found that the curie type divergence of the low field susceptibility ( as in Figure(4)) is infact cut off at a low temperature $`15^0K`$ that depends upon the frequency of the probe field, resulting in two maxima, one at a higher temperature $`18^0K`$ and the other at a lower temperature $`1.5^0K`$. Each of these maxima is freqency dependent, and the from the Arrhenius dependence of these we can extract a characteristic energy scale $`ϵ_c`$ corresponding to these peaks. The higher one yields an energy scale $`220^0K`$, very nearly the crystal field splitting seen in , and the lower one give $`10^0K`$, presumably a multiple of the ice rule energy scale. The real as well as imaginary parts of the susceptibility show the same features, and these seem to be consistent above $`10^0K`$ with a dynamical susceptibility $`\frac{\chi _0}{(1i\omega \tau )^\alpha }`$, where $`\chi _0\frac{1}{T}`$ and $`\alpha `$ departing from the Debye value of unity, and further being rather temperature dependent, with $`\alpha .544`$ at $`17^0K`$ and $`d\alpha /dT.06/^0K`$. Thus the non Debye relaxation with temperature dependent $`\alpha `$, and the origin of the relaxation rate $`\tau \tau _0\mathrm{exp}(ϵ_c/kT)`$ demand a fundamental understanding that is missing at the moment.

## 3

It is a pleasure to acknowledge my collaborators: Art Ramirez and Gavin Lawes at Los Alamos National Lab, and Rahul Siddharthan at IISc/ENS Paris.


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# Atomic Matter Wave Scanner

## Abstract

We report on the experimental realization of an atom optical device, that allows scanning of an atomic beam. We used a time-modulated evanescent wave field above a glass surface to diffract a continuous beam of metastable Neon atoms at grazing incidence. The diffraction angles and efficiencies were controlled by the frequency and form of modulation, respectively. With an optimized shape, obtained from a numerical simulation, we were able to transfer more than 50% of the atoms into the first order beam, which we were able to move over a range of 8 mrad.

Advances in optical manipulation of neutral atoms have brought new developments in atom lithography, the process of creating an arbitrary pattern on a solid surface. Nanometer scale patterns were produced using a standing wave of light placed in the proximity of the surface Bell et al. (1999); Thywissen et al. (1997); Mutzel et al. (2002). More recently, an arbitrary pattern was drawn from distance holographicallyShimizu and Fujita (2002), using quantum reflection from a surface microstructure. Previously, the creation of arbitrary patterns was achieved with thin-film transparent holograms Fujita et al. (1996); Morinaga et al. (1996); Fujita et al. (2000); Kishimoto et al. (1999).

A different approach to creating arbitrary patterns is to scan an atomic beam combined with an atomic focusing lens, which can be realized using electro-static Noh et al. (2000), magnetic Kaenders (1996) or microwave fields Shimizu et al. (1996), or a thin-film Fresnel-zone plate Carnal et al. (1991). The intensity pattern can then be written on a surface in analogy to electron beam lithography.

We report in this letter on the experimental realization of an atomic wave scanner, that makes it possible to control the position of an atomic beam by an electronic signal. We diffracted a metastable atomic beam at grazing incidence from a glass surface by using a time-modulated evanescent wave. Our technique was the spatial version of the work by Steane et al. (1995); Szriftgiser et al. (1996), in which they generated frequency sidebands of $`n\times hf`$ with a sinusoidally modulated evanescent light of frequency $`f`$ in a perpendicular reflected atomic beam. Diffraction of matter waves from vibrating mirrors has also been performed with neutrons Felber et al. (1996).

Diffraction of an atomic beam has been proposed and demonstrated by using a free standing optical wave Martin et al. (1988); Bernet et al. (2000), a standing evanescent wave Hajnal and Opat (1989); Christ et al. (1994); Henkel et al. (1999) and an evanescent wave on a periodically structured glass surface Balykin et al. (1998). To change the angle of the diffracted atoms in this scheme, one has to rotate mechanically the prism or mirror. It is also often difficult to obtain a single diffracted wave with high efficiency. In the present scheme, the angle is varied electronically by changing the modulation frequency. Furthermore, the diffracted atoms can be concentrated into a single order by properly tailoring the modulation waveform.

Due to the averaging of the periodic light potential modulation along the trajectory of the atom, it is difficult to obtain efficient diffraction into nonzero orders, if the atom does not pass through the interaction region within a period of modulation $`1/f`$. Since the thickness of the evanescent field is in the order of the optical wavelength, this condition can be easily satisfied, and we obtained the diffraction into a single order with an efficiency of more than 50%.

Modulation of the potentials in time leads to the absorption of energy quanta, which in analogy has been called “diffraction in time”. In our configuration, the absorbtion of energy quanta perpendicular to the surface leads to a splitting of the atomic beam into diffraction orders, that are separated in space. Since there is no gradient parallel to the mirror plane, the momentum parallel to the surface does not change. The diffraction angles are then readily calculated:

$$\mathrm{\Theta }_{o,n}=\sqrt{\mathrm{\Theta }_i^2+n\frac{hf}{mv^2/2}}n=0,\pm 1,\pm 2,\mathrm{}.$$
(1)
Here $`\mathrm{\Theta }_i`$ and $`\mathrm{\Theta }_{o,n}`$ denote the angles of incidence and diffraction of order $`n`$, respectively, $`f`$ is the modulation frequency, $`v`$ the incident velocity and $`m`$ the atomic mass.

Figure 1 shows our experimental setup. Metastable Neon atoms in the $`1\text{s}_5[^3\text{P}_2]`$ state were first trapped and cooled in a magneto-optical trap (MOT) Raab et al. (1987) using a four-beam configuration Shimizu et al. (1991). By focusing a 598 nm laser into the cloud of trapped atoms we optically pumped about half of the atoms to the $`1\text{s}_3[^1\text{P}_0]`$ state, which caused them to start a free fall pulled by gravity. The other half decayed to the ground state by emitting a 74 nm ultraviolet photon. An additional laser, red detuned in respect to the transition at 626 nm, was overlapped with the 598 nm laser and focused into the trap. The 626 nm laser formed an attractive dipole potential around the trap, which increased the flux and reduced the momentum spread of the atomic beam. The setup of the source and MOT was similar to that described in Fujita et al. (1996); Morinaga et al. (1996); Shimizu (2001). All lasers were continuous wave, single frequency dye lasers.

The atoms illuminated a mask with five pinholes of 0.1 mm diameter. The atoms passing through the central hole, which was aligned exactly below the trap, were reflected by the evanescent wave mirror, placed 6 cm below the mask. The angle of incidence was around 21 mrad. Atoms that passed through the four off-axis pinholes were used for the calibration of the beam intensity.

The atom mirror was realized by total internal reflection of an intense, blue detuned laser beam in a BK7 glass prism. We used the optical dipole potential originating from the transition at 626 nm and worked with a detuning of about +2 GHz. The laser beam passed through an acousto-optical modulator (AOM), and by modulating the rf-intensity of the AOM driver, we created the desired light intensity modulations. The average laser power was between 100 and 150 mW. The beam had an elliptical Gaussian shape with $`1/e^2`$ diameters of 7 $`\times `$ 0.8 mm at the prism. The beam diameters were choosen to be slightly larger than the size of the pinhole in order to be able to neglect the influence of the beam shape in our optimization procedure.

The prism was placed 45 cm from the trap center corresponding to an atomic velocity of 3 ms<sup>-1</sup>. The velocity dispersion, which we were able to estimate from the number of atoms transmitted through the off-axis pinholes, was compressed due to the acceleration in the gravitational field and amounted to about 1% of the vertical velocity. The width of the atomic beam is determined by the size of the pinholes.

The atoms were detected by a micro-channel-plate detector (MCP) placed 63 cm from the trap. The MCP fluorescence plate was imaged onto a CCD camera, equipped with an image intensifier. The signal was registered on commercial video tape which was run later to retrieve the data with a computer. This setup allowed us to determine the position of each single atom incident on the detector.

Since the ultraviolet photons emitted from the trap were also detected by the MCP, we periodically switched the electric discharge of the Neon source, MOT trapping beams and the 598 nm releasing laser on and off. The period of this switching was 0.8 s, corresponding to about twice the time of free fall between trap and MCP. We recorded only atoms that arrived at the MCP when the MOT was off. In average about 20 atoms were detected by the MCP per second.

Typical outputs from the MCP plate are shown in Fig. 2 (a) and (b). The spot size of the diffracted beams were approximately the same as that of the incident beam, showing that beam divergence was not increased during diffraction.

In order to calculate the diffraction pattern we solved the one-dimensional, time-dependent Schrödinger equation, describing the reflection of a Gaussian wave packet, incident with velocity $`v_{}=v\theta _i`$, from the time-modulated potential. It is not necessary to solve the two-dimensional equation, since the relative intensity of the diffraction orders is insensitive to the propagation parallel to the mirror surface.

The equation was solved numerically using the algorithm described in Press et al. (1992), chapter 19.2. In this calculation we also included the van der Waals surface potential, taking the result from Shimizu (2001):

$$V(t,z)=V_0(t)e^{2\kappa z}\frac{C_4}{(z+\lambda /2\pi )z^3}$$
(2)
with $`C_4=7.3\times 10^{56}Jm^4`$ and $`\lambda =5.0\mu m`$. We set the potential to zero in the region where it would be negative, in order to avoid the singularity at z=0. The van der Waals potential reduces the height of the evanescent-wave potential barrier by approximately a factor of two, and modifies the shape of modulation. Also, if the minimum of $`V(t,z)`$ is lower than the incident energy, some fraction of the atoms passes the potential barrier and is lost.

We optimized the shape of modulation in order to transfer a maximum amount of atoms into one of the first order beams. The arbitrary shape of modulation of the optical light potential was described by a Fourier series

$$V_0(t)=V_0\left[1+ϵ\underset{n=1}{\overset{N}{}}c_n\mathrm{sin}(n\mathrm{\hspace{0.17em}2}\pi ft+\varphi _n)\right],$$
(3)
and eight harmonics were included in the simulation (N=8). The optimum amplitudes $`c_n`$, phases $`\varphi _n`$ and modulation depth $`ϵ`$ were then determined by fitting the calculated diffraction efficiencies to the choosen ideal distribution: $`|a_1|^2`$ = 1 or $`|a_1|^2`$ = 1 and all other $`|a_k|^2`$ zero, where $`|a_k|^2`$ is the relative intensity of the $`k^{th}`$ diffraction order. The procedure was repeated for each modulation frequency f, and the optimum values also depended on other experimental parameters, such as the potential height or the angle of incidence of the laser beam on the prism. The result of these calculations is shown in Fig. 3 (b) for a frequency range between -50 and +50 kHz. The negative frequency axis corresponds to the $`1^{st}`$ and the positive axis to the $`+1^{st}`$ order. Full modulation ($`ϵ=1`$) was found to be always optimum for our parameter range.

Fig. 3 (a) shows the measured distributions of atoms on the MCP obtained by modulating the laser intensity with the optimized forms. The strong peak is the first diffraction order.

Our results are summarized in Fig. 4. Figure (a) shows the measured and calculated reflectivities, i.e. the number of all coherently diffracted atoms divided by the number of all atoms incident on the mirror, as a function of the modulation frequency. The reflectivity was obtained by counting the atoms in the diffracted peaks, and the atoms transmitted through the central pinhole when the mirror was removed. We used the number of atoms falling through the four off-axis pinholes to scale the intensity. The reflectivity, was near 100% on the positive frequency axis, but decreased slightly on the negative frequency axis with higher frequencies. This is because the fraction of time in which the height of the potential was lower than the incident energy of the atoms, was increasing along with the frequency.

Figure 4 (b) shows the measured and calculated relative diffraction efficiencies and figure (c) the diffraction angles for the optimized shapes. The values obtained with a saw-tooth shaped modulation (modulation depth $`ϵ=0.5`$) are plotted for comparison. The relative diffraction efficiency, i.e. the intensity of the first order peak divided by the total intensity of all peaks, was determined in the following way: We first summed all points perpendicular to the plane of reflection. The distribution of atom counts was then fitted by a sum of Gaussians, which allowed us to determine intensity and position of each peak. For modulation frequencies smaller than approximately 20 kHz, however, the peaks of different diffraction orders overlapped, and their intensities could not be accurately determined.

The agreement of experimental data with calculated values is reasonable, although the measured efficiencies were slightly less than expected for the optimized shapes. This discrepancy may be due to small differences between the actual experimental parameters and the values assumed in the calculation of the curves, or to the spatial variation of the evanescent wave light.

Nevertheless, we were able to scan the atomic beam, that contained more than 50% of the incident atoms, in a range of about 8 mrad. Less than 10% of the incident atoms were left in the $`0^{th}`$ order beam over the whole range.

The frequency range, and hence the scanning range, could be further extended by reducing the interaction time of the atoms with the mirror. This could be achieved by using a prism with higher refractive index, larger angle of incidence of the laser beam on the prism or higher incident velocity of the atoms.

In conclusion, we have demonstrated the manipulation of an atomic beam with a time-modulated evanescent wave mirror. With an optimized shape of modulation, which can be determined from a numerical solution of the time-dependent, one-dimensional Schroedinger equation, the majority of atoms can be transfered into only one diffraction order. Extended to two dimensions and combined with a focusing device, the present technique might be applied in atom lithography to write a pattern onto a surface, as well as to realize a scanning microscope of neutral atoms to investigate surface characteristics. Focusing of the atomic beam should be possible by using a curved mirror. The same method could also be used to realize a 50/50 beam splitter or to couple atoms into an atomic cavity Balykin and Letokhov (1989).

###### Acknowledgements.

The authors would like to thank M. Morinaga, A. Suzuki and J. Lodewyck for their help in the experiment. This work was partly supported by the Grants in Aid for Scientific Research (11216202) from the Ministry of Education, Culture, Sports, Science and Technology, Japan.