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# Landauer Conductance without Two Chemical Potentials

## I Introduction

Tunneling conductance through a potential barrier has been the subject of intense study since the original Landauer paper  in 1957 (see Ref.  for reviews). It was recognized that the two–terminal measurements of the tunneling conductance, $`g`$, may be described by the Landauer formula

$$g=\frac{e^2}{\pi \mathrm{}}\underset{i}{}|t_i|^2,$$
(1)
where the $`t_i`$ are the eigenvalues of a barrier transmission matrix. The term “two–terminal” implies that the voltage drop is measured between the same two contacts, sufficiently far from the barrier, which are used to pass a current. Actually Landauer’s original expression , for the single channel case, had the different form

$$\stackrel{~}{g}=\frac{e^2}{\pi \mathrm{}}\frac{|t|^2}{|r|^2},$$
(2)
where $`r`$ is the reflection coefficient of the barrier, obeying $`|r|^2+|t|^2=1`$. Equation (2) is intuitively appealing since it leads to zero resistance for the fully transparent ($`|t|=1`$) barrier. Only after the work of Thouless  and Imry  was it realized that Eq. (2) implicitly relies on the ability to measure the voltage drop right across the tunneling barrier. One should thus assume the existence of another pair of contacts used solely as potential (as opposed to current) probes – a four–terminal measurement in modern terminology. The difference for the single channel case, $`g^1\stackrel{~}{g}^1=\pi \mathrm{}/e^2`$, was interpreted as an effective resistance of the perfect wire, which connects the barrier with the current contacts.

The two–terminal result, Eq. (1), may be derived from the Kubo formula for non–interacting electrons . Its general form is unchanged by the Hartree screening of the barrier , which will, however, alter the transmission coefficients.

Thouless  confirmed Eq. (2) for an electron gas, interacting on the Hartree level, by imposing charge neutrality in the wire on long length scales. In fact, the four–terminal expression, Eq. (2), is the result of a self–consistent calculation of the charge density induced near the barrier. Although this charge does not alter the divergence-less current, it does determine the voltage drop across the barrier region. To illustrate this point let us consider a long single–channel wire with an embedded barrier. Suppose that the wire is placed in a time–dependent, spatially uniform external electric field $`E(t)=E^{ext}\mathrm{cos}\omega t`$. This can be done, for example, by bending the wire into a ring, which encloses a time–dependent magnetic flux. Far from the barrier the electron current corresponds to pure acceleration, it is position independent and given by $`j(t)=e^2n/(m\omega )E^{ext}\mathrm{sin}\omega t`$, where $`n`$ is the electron density. Close to the barrier, however, the current is space dependent and charges accumulate on both sides of the barrier. These induce an additional electric field which contributes to the voltage drop, $`V`$, across the barrier. Calculations given below lead to the result $`V=E^{ext}\mathrm{sin}(\omega t)2v_F|r|^2/(|t|^2\omega )`$. Taking into account that in one dimension $`n=2mv_F/(\pi \mathrm{})`$, where $`v_F`$ is the Fermi velocity, one recovers Eq. (2) for the conductance, in agreement with Thouless’s conclusion.

While the single–channel four–terminal expression, Eq. (2), is generally agreed upon, the generalization to the multi–channel case has been a subject of controversy. P. W. Anderson et. al.  proposed to add the conductances of channels in parallel. Langreth and Abrahams  assumed that the chemical potential, say on the left of the barrier, is determined by the mean chemical potential of all left and right moving electrons. The difference between mean left and mean right chemical potential was identified with the voltage drop. Calculating the conductance required solving a large system of equations. Their approach assumes the existence of strong independent equilibration among the left- and right-moving particles, and the absence of any cross–talk between the left and right movers. As was first remarked by Büttiker, Imry, Landauer and Pinhas (BILP) , there is no universal expression for the conductance in the multichannel case; it depends on details of the electron distribution function in the leads. The latter may depend on specific geometry, relaxation mechanisms, etc. . BILP considered a particular case of scattering–free leads connected to two ideal thermal reservoirs. Each reservoir is taken to be in thermal equilibrium with different chemical potentials on the left and right of the barrier. The distribution functions of the left and right moving carriers are strictly imposed by the reservoirs from which they originated. Thus on each side of the barrier left and right moving electrons occupy Fermi hemispheres of different radii. The potential drop across the barrier is taken to be the difference of effective chemical potentials of the leads, which are determined from the postulated condition of having equal number of particles above and holes below them. For the case of no channel mixing, $`t_{ij}=t_i\delta _{ij}`$ and $`r_{ij}=r_i\delta _{ij}`$, BILP obtained

$$\stackrel{~}{g}_{BILP}=\frac{e^2}{\pi \mathrm{}}\frac{\underset{i}{}v_i^1\underset{i}{}|t_i|^2}{\underset{i}{}v_i^1|r_i|^2},$$
(3)
where $`i`$ runs over the open channels with velocity $`v_i`$. The same result was obtained earlier by Azbel , using a slightly different argumentation. For a single channel Eq. (3) reduces to the old Landauer result, Eq. (2), whereas for a very high barrier, $`|r_i|1`$, there is no difference between the four–terminal result, Eq. (3), and the two–terminal one, Eq. (1).

In this paper we develop a logically clean formulation of the four–terminal conductance which avoids the problematic introduction of different chemical potentials in various parts of the same system. Instead, we consider a pure Hamiltonian formulation of the problem with the external bias applied by a time dependent vector potential through a macroscopically large loop containing a barrier. We solve self-consistent equations for the electric field on the Hartree (or RPA) level to determine the voltage drop across the barrier. As a microscopic ingredient we need only an equilibrium linear conductance kernel, which is derived using the Kubo formula. Our formulation of the problem also allows us to tackle regimes not considered previously. As an example we consider a barrier embedded into a long multi–channel wire of uniform cross-section (a geometry different from that considered by BILP). If the wire length, $`L`$, exceeds $`v_F/\omega `$ ($`v_F`$ is a Fermi velocity), the electron distribution function is a shifted (accelerated) Fermi sphere, rather than the BILP distribution. This results in a four–terminal conductance which is different from the BILP expression. For example in the low barrier limit, $`|r_i|1`$, we find

$$\stackrel{~}{g}=\frac{e^2}{\pi \mathrm{}}\frac{\left[\underset{i}{}v_i\right]^2}{\underset{i}{}v_i^2|r_i|^2},$$
(4)
which is quite different from Eq. (3) in the same limit. For one thing, we do not expect discontinuities of conductance as function of the Fermi energy at the values where velocity of one of the channels is zero. In the opposite limit of a high barrier, $`|t_i|1`$, we obtain Eq. (1), in agreement with BILP and other approaches. Another regime we are able to treat is a barrier embedded in a disordered wire with $`Ll^{el}`$, where $`l^{el}`$ is an elastic mean free path. In this case, the momentum equilibration which takes place in the leads due to strong impurity scattering. We find that the same result, Eq. (4), holds for the case of disordered leads. That does not mean that the BILP expression, Eq. (3), is incorrect. We have recovered it, together with the conditions for its applicability, for a barrier embedded in a ballistic constriction, $`L<v_F/\omega ,l^{el}`$, between two wide reservoirs. Our procedure is quite different from that of BILP. In particular we do not require consideration of an unphysical, space dependent chemical potential — it may be defined using only standard equilibrium thermodynamics along with Poisson’s and linear response equation.

The outline of the paper is as follows: in Sec. II we formulate self–consistent equations for the induced electric field and charge density. In Sec. III we derive a microscopic expression for the non–local conductance in the case of the clean wire. We then solve the self–consistent field equations and obtain the four–terminal conductance in a number of regimes. Sec. IV deals with a barrier with disordered leads. In Sec. V we treat an adiabatic constriction geometry. Finally, in Sec. VI we discuss the results, their domains of validity and possible generalizations.

## II Self–consistent Field Equations

Let us consider a multi–channel metallic wire of uniform cross-section, $`S`$, along the $`z`$–direction. We assume that in a vicinity of $`z=0`$ there is a potential barrier (or more generally some localized scattering region) across the wire. A weak uniform applied electric field, $`E^{ext}(\omega )`$, with frequency $`\omega `$ creates a current density, which in the linear response regime has the form

$$j(r,\omega )=𝑑r^{}g(r,r^{},\omega )E(r^{},\omega ).$$
(5)
Here the integration runs over the volume of the wire and $`E(r^{},\omega )`$ is a total electric field at the point $`r^{}`$. The non–local linear conductivity kernel, $`g(r,r^{},\omega )`$, may be calculated using the Kubo formula.

We assume that, due to the quasi–one–dimensional geometry of the system, the electric field is practically independent of the transverse coordinates, $`E(r,\omega )E(z,\omega )`$ and only the total current $`I(z,\omega )=_S𝑑Sj(r,\omega )`$ is measurable experimentally. The total current, $`I(z,\omega )`$, and the electric field, $`E(z,\omega )`$, are linearly connected through the conductance kernel, $`g(z,z^{},\omega )`$. Employing the Kubo formula  and disregarding the e–e interactions in the kernel $`g(z,z^{},\omega )`$ (which is equivalent to the time–dependent Hartree approximation), one may express the non–local conductance as

$`g(z,z^{},\omega )=`$ $`{\displaystyle \frac{e^2}{2im^2\mathrm{}}}{\displaystyle }dϵ{\displaystyle \frac{f(ϵ_+)f(ϵ_{})}{\omega }}\times `$ (7)
$`{\displaystyle \underset{ij}{}}G_{ij}^R(ϵ_+;z,z^{})\underset{z}{\overset{}{}}\underset{z^{}}{\overset{}{}}G_{ji}^A(ϵ_{};z^{},z),`$
where $`A\underset{z}{\overset{}{}}BA_zB_zAB`$, $`ϵ_\pm =ϵ\pm \omega /2`$, $`f(ϵ_\pm )`$ is the Fermi function and $`G^{R(A)}(ϵ)`$ is the retarded (advanced) Green’s function of the system at energy $`ϵ`$ in the transverse channel basis,

$$G_{ij}(ϵ;z,z^{})=\underset{S(z)}{}𝑑S\underset{S(z^{})}{}𝑑S^{}\xi _i^{}(x,y)G(ϵ;r,r^{})\xi _j(x^{},y^{}).$$
(8)
Here $`\xi _i(x,y)`$ is the eigenfunction of the $`i`$-th transverse channel with energy $`ϵ_i`$. It will sometimes be convenient to divide the conductance into two parts,

$$g(z,z^{},\omega )=g_0(zz^{},\omega )+g_b(z,z^{},\omega ),$$
(9)
where $`g_0(zz^{},\omega )`$ is the translationally invariant conductance of the wire without the barrier and $`g_b(z,z^{},\omega )`$ is the contribution associated with the scattering by the barrier.

The linear response relation, Eq. (5), together with the continuity and Poisson’s equations, constitute a closed system of equations for three unknown quantities: the current $`I(z,\omega )`$, the electric field $`E^{ind}(z,\omega )`$ and the charge density $`\rho (z,\omega )`$ all induced by the uniform external field, $`E^{ext}(\omega )`$,

$`I(z,\omega )={\displaystyle 𝑑z^{}g(z,z^{},\omega )(E^{ext}(\omega )+E^{ind}(z^{},\omega ))},`$ (10)
$`_zI(z,\omega )=i\omega \rho (z,\omega ),`$ (11)
$`_zE^{ind}(z,\omega )=4\pi \rho (z,\omega )/S.`$ (12)
Eliminating $`I(z,\omega )`$ and $`\rho (z,\omega )`$, one obtains the following integral equation for $`E^{ind}(z,\omega )`$

$`{\displaystyle \frac{S}{4\pi }}_zE^{ind}(z,\omega ){\displaystyle \frac{1}{i\omega }}{\displaystyle 𝑑z^{}_zg(z,z^{},\omega )E^{ind}(z^{},\omega )}`$ (13)
$`=\rho ^{(0)}(z,\omega ),`$ (14)
where $`\rho ^{(0)}(z,\omega )`$ is the bare (unscreened) charge density produced by the external electric field near the barrier

$$\rho ^{(0)}(z,\omega )=\frac{1}{i\omega }𝑑z^{}_zg(z,z^{},\omega )E^{ext}(\omega ).$$
(15)
Since in the absence of the barrier no charge is induced in the leads, only the translationally non–invariant part of the conductance, $`g_b(z,z^{},\omega )`$, contributes to $`\rho ^{(0)}`$. It is convenient to employ Fourier representation. Then, using Eq. (9), one may rewrite Eqs. (14), (15) in the following form

$`\left[{\displaystyle \frac{i\omega S}{4\pi }}g_0(q,\omega )\right]E^{ind}(q,\omega )`$ (16)
$`{\displaystyle \frac{dq^{}}{2\pi }g_b(q,q^{},\omega )E^{ind}(q^{},\omega )}=g_b(q,0,\omega )E^{ext}(\omega ),`$ (17)
where e.g.

$$g_b(q,q^{},\omega )=𝑑z𝑑z^{}e^{iqz}g_b(z,z^{},\omega )e^{iq^{}z^{}}.$$
(18)
Once Eq. (16) is solved, the induced voltage drop across the barrier is given by $`V=𝑑zE^{ind}(z,\omega )`$, where the limits of integration are taken to be much larger than any microscopic scale of the problem (see below), but still much smaller than the length, $``$, of the ring which encloses the driving time–dependent magnetic flux. In the Fourier representation one obtains

$$V=E^{ind}(q0,\omega ),$$
(19)
where $`q0`$ in such a way that $`^1q_0\omega /v_F`$. The divergence-less part of the current, $`I_0`$, originates from the convolution of $`g_0(zz^{})`$ and $`E^{ext}`$:

$$I_0=g_0(q=0,\omega )E^{ext}(\omega ).$$
(20)
All other terms in Eq. (10) describe currents localized near the barrier. As a result the four–terminal conductance, $`\stackrel{~}{g}=I_0/V`$, may be expressed as

$$\stackrel{~}{g}=g_0(0,\omega )\frac{E^{ext}(\omega )}{E^{ind}(q0,\omega )}$$
(21)
We shall proceed now by calculating the non–local conductance, $`g(z,z^{},\omega )`$, and then solving Eq. (14) for the various cases of practical interest.

## III Barrier with Long Clean Leads

If there is no scattering of electrons in the leads, the Green’s functions outside the barrier region may be expressed as

$$G_{ij}^R(ϵ;z,z^{})=\frac{im}{\sqrt{p_ip_j}}\{\begin{array}{cc}t_{ij}(ϵ)e^{ip_i|z|+ip_j|z^{}|},\hfill & zz^{}<0;\hfill \\ \delta _{ij}e^{ip_i|zz^{}|}+r_{ij}(ϵ)e^{ip_i|z|+ip_j|z^{}|},\hfill & zz^{}>0,\hfill \end{array}$$
(22)
where $`p_i^2/(2m)=mv_i^2/2=ϵϵ_i`$, etc. The transmission and reflection matrices of the barrier, $`t_{ij}(ϵ)`$ and $`r_{ij}(ϵ)`$, obey the unitarity condition

$$\underset{j}{}\left[|t_{ij}(ϵ)|^2+|r_{ij}(ϵ)|^2\right]=1.$$
(23)
Substituting Eq. (22) into Eq. (7), one can perform the energy integration assuming that $`t_{ij}(ϵ)`$ and $`r_{ij}(ϵ)`$ are slowly varying functions of energy on the scales of both temperature and frequency, $`\omega `$. As a result one obtains for the non–local conductance outside the barrier

$$g(z,z^{},\omega )=\frac{e^2}{\pi \mathrm{}}\underset{ij}{}\{\begin{array}{cc}t_{ij}(t_{ij})^{}e^{i\omega (|z|/v_i+|z^{}|/v_j)},\hfill & zz^{}<0;\hfill \\ \delta _{ij}e^{i\omega |zz^{}|/v_i}r_{ij}(r_{ij})^{}e^{i\omega (|z|/v_i+|z^{}|/v_j)},\hfill & zz^{}>0,\hfill \end{array}$$
(24)
where $`t_{ij}=t_{ij}(ϵ_F)`$ and $`ϵ_F`$ is the Fermi energy. Eq. (24) is the zeroth order term in the small parameter $`\omega /ϵ_F`$. Note, however, that even for small $`\omega `$ the combination $`\omega z/v_i`$ is not necessarily small.

Setting $`\omega =0`$ in Eq. (24) leads to

$$gg(z,z^{},\omega =0)=\frac{e^2}{\pi \mathrm{}}\text{Tr}tt^{}.$$
(25)
The fact that at $`\omega =0`$ the conductance kernel is coordinate independent is a manifestation of the continuity equation. As a result the total current is divergence-less and given by $`I_0=g𝑑zE(z)`$. The integral on the r.h.s. is a total voltage drop across the entire wire (and not just across the barrier). Therefore, the quantity $`g`$ defined by Eq. (25) represents the two–terminal conductance in agreement with the Landauer expression, Eq. (1). To analyze the four–terminal setup, one has to solve the self-consistent equation Eq. (14) and thus has to keep frequency the dependence of Eq. (24).

For simplicity we restrict ourself to the case of no channel mixing inside the barrier region, i.e. $`t_{ij}=t_i\delta _{ij}`$ and $`r_{ij}=r_i\delta _{ij}`$, where, according to Eq. (23), $`|t_i|^2+|r_i|^2=1`$. In this case Eq. (24) may be simplified further (see Ref. ):

$$g(z,z^{},\omega )=\frac{e^2}{\pi \mathrm{}}\underset{i}{}\left[e^{i\omega |zz^{}|/v_i}|r_i|^2e^{i\omega (|z|+|z^{}|)/v_i}\right].$$
(26)
The two terms on the right hand side correspond to $`g_0`$ and $`g_b`$ introduced in Eq. (9). In the Fourier representation these terms take the form

$`g_0(q,\omega )={\displaystyle \frac{e^2}{\pi \mathrm{}}}{\displaystyle \underset{i}{}}{\displaystyle \frac{2v_ii\omega }{v_i^2q^2\omega ^2}};`$ (27)
$`g_b(q,q^{},\omega )={\displaystyle \frac{e^2}{\pi \mathrm{}}}{\displaystyle \underset{i}{}}|r_i|^2{\displaystyle \frac{2v_ii\omega }{v_i^2q^2\omega ^2}}{\displaystyle \frac{2v_ii\omega }{v_i^2q^2\omega ^2}}.`$ (28)
These results may be derived directly in the momentum representation starting from the Kubo formula and employing the following expression for the Green’s functions

$`G_{jj}^R(ϵ;p,p^{})=G_j^R(ϵ;p)2\pi \delta _{p,p^{}}+`$ (29)
$`iv_jG_j^R(ϵ;p)G_j^R(ϵ;p^{})\left\{{\displaystyle \frac{t_j1+r_j}{2}}+{\displaystyle \frac{pp^{}}{p_j^2}}{\displaystyle \frac{t_j1r_j}{2}}\right\}.`$ (30)
Here $`G_j^R(ϵ;p)=(ϵϵ_jp^2/(2m)+i\eta )^1`$ is the retarded Green’s function of the $`jth`$ channel in the wire without a barrier (see Eq. (22)).

By introducing the dimensionless momentum $`l=qv_F/\omega `$ and normalized induced electric field $`\stackrel{~}{E}(l)\omega E^{ind}(l\omega /v_F,\omega )/(v_FE^{ext}(\omega ))`$, Eq. (16) acquires the form

$$\left[2i\frac{\omega ^2}{\stackrel{~}{\omega }_p^2}g_0(l)\right]\stackrel{~}{E}(l)\frac{dl^{}}{2\pi }g_b(l,l^{})\stackrel{~}{E}(l^{})=g_b(l,0),$$
(31)
where $`\stackrel{~}{\omega }_p^28e^2v_F/(\mathrm{}S)=\omega _p^23\pi \mathrm{}^2/(k_F^2S)`$, with $`\omega _p^2=4\pi e^2n/m`$ being the plasma frequency. We have introduced the rescaled (frequency independent) conductance as

$`g_0(l)i{\displaystyle \underset{i}{}}{\displaystyle \frac{2\stackrel{~}{v}_i}{\stackrel{~}{v}_i^2l^21}};`$ (32)
$`g_b(l,l^{}){\displaystyle \underset{i}{}}|r_i|^2{\displaystyle \frac{2\stackrel{~}{v}_i}{\stackrel{~}{v}_i^2l^21}}{\displaystyle \frac{2\stackrel{~}{v}_i}{\stackrel{~}{v}_i^2(l^{})^21}},`$ (33)
where $`\stackrel{~}{v}_iv_i/v_F`$. At small frequency, $`\omega \stackrel{~}{\omega }_p`$, one may neglect the first term on the l.h.s. of Eq. (31). The remaining equation is manifestly frequency independent. We shall, however, keep the frequency dependent term for the time being since it will allow us to discuss the characteristic length scales of the problem. We now proceed to solve Eq. (31) in some particular cases.

### A Single–channel case

First we apply the formalism to the well–known single–channel case. In this case the integral equation (31) has a separable kernel and may be easily solved. We neglect for a moment the frequency dependent term. Substituting Eqs. (32) and (33) with $`\stackrel{~}{v}_1=1`$ into Eq. (31), one obtains

$$\frac{\stackrel{~}{E}(l)}{2i|r|^2}+\frac{dl^{}}{2\pi }\frac{\stackrel{~}{E}(l^{})}{(l^{})^21}=1.$$
(34)
The elementary solution of this equation is

$$\stackrel{~}{E}(l)=2i\frac{|r|^2}{1|r|^2}.$$
(35)
Employing Eq. (21), one immediately obtains the famous Landauer expression, Eq. (2). This agrees with the conclusions obtained by Thouless  by imposing strict charge neutrality outside the barrier. Indeed, the fact that $`E^{ind}(q)=\text{const}`$ means that $`E^{ind}(z)\delta (z)`$. Thus, in this approximation there is no induced electric field and no induced charge density outside the barrier. To recover the shape of the charge distribution one must keep the frequency dependent term in Eq. (31). An elementary calculation gives

$$\rho (z,\omega )\text{sign}(z)\mathrm{exp}\left\{\frac{|z|\stackrel{~}{\omega }_p}{v_F}\sqrt{1\frac{\omega ^2}{\stackrel{~}{\omega }_p^2}}\right\},$$
(36)
showing that entire charge redistribution is confined to within the screening length, $`\kappa ^1v_F/\stackrel{~}{\omega }_p`$, near the barrier. Since we keep only the long wave–length components of the conductance kernel, Eq. (36) is valid only if the inequality $`\kappa <k_F`$ is fulfilled (if not there are oscillations on the scale $`(2k_F)^1`$). Although the initial set of equations, (10)–(12), included the characteristic length $`v_F/\omega `$, the expression (36) depends only on the much smaller scale, $`\kappa ^1`$. This is a particular property of the single–channel case only. In the multi–channel case the length scale $`v_F/\omega `$ does not drop out of the solution of the self–consistent equations. This demands separate treatments for wires whose lengths are larger or smaller than $`v_F/\omega `$.

If one keeps the frequency dependent term in Eq. (16), the resulting four–terminal conductance is

$$\stackrel{~}{g}=\frac{e^2}{\pi \mathrm{}}\left[\frac{|t|^2}{|r|^2}\left(1\frac{\omega ^2}{\stackrel{~}{\omega }_p^2}\right)i\frac{\omega }{\stackrel{~}{\omega }_p}\sqrt{1\frac{\omega ^2}{\stackrel{~}{\omega }_p^2}}\right].$$
(37)
At small frequency this expression describes the Landauer resistance in parallel with an effective capacitance

$$C_0\frac{S}{4\pi (2\kappa ^1)},$$
(38)
which is the classical result for a plane capacitor of the area $`S`$ and spacing $`2\kappa ^1`$. In our approximations the screening length is assumed to be much larger than both the wavelength and the barrier width. If this is not the case, one has to keep the next order in $`\omega /ϵ_F`$ as well as short wave–lengths in the expression for the conductance kernel, to obtain the effective capacitance.

### B Equal velocity channels

Another exactly solvable case, which will be used in Sec. V is that of $`N`$ channels having the same velocity, $`\stackrel{~}{v}_i=1;i=1\mathrm{}N`$. Calculations exactly parallel to the previous case lead to

$$\stackrel{~}{g}=\frac{e^2}{\pi \mathrm{}}\frac{N\underset{i}{\overset{N}{}}|t_i|^2}{\underset{i}{\overset{N}{}}|r_i|^2}.$$
(39)
This result is in agreement with BILP, Eq. (3). If only $`MN`$ channels are open, $`t_i=0,|r_i|=1`$ for $`i=M+1\mathrm{}N`$, Eq. (39) simplifies to

$$\stackrel{~}{g}=\frac{e^2}{\pi \mathrm{}}\underset{i}{\overset{M}{}}|t_i|^2+O\left(\frac{M}{N}\right).$$
(40)
### C Weakly reflecting channels

The case of a weakly reflecting barrier, $`|r_i|1;i=1\mathrm{}N`$, may be considered by treating $`g_b(l,l^{})`$ as a perturbation in Eq. (31). Employing obvious operator notations and omitting the frequency dependent term, one may write the formal solution of Eq. (31) as

$`\stackrel{~}{E}(l)`$ $`=(\widehat{g}_0+\widehat{g}_b)^1\widehat{g}_b|\delta `$ (42)
$`=(\widehat{g}_0^1\widehat{g}_b+\widehat{g}_0^1\widehat{g}_b\widehat{g}_0^1\widehat{g}_b\mathrm{})|\delta ,`$
where $`|\delta =(1,0,0,\mathrm{})`$, where the first entry refers to $`l=0`$ component. Since $`\widehat{g}_0`$ is diagonal and may be easily inverted, all terms in the expansion, Eq. (42), may be written in quadratures. We restrict ourself to the leading term only. In this approximation one obtains

$$\stackrel{~}{E}(l)=i\frac{\underset{i}{}4\stackrel{~}{v}_i^2|r_i|^2(\stackrel{~}{v}_i^2l^21)^1}{\underset{i}{}2\stackrel{~}{v}_i(\stackrel{~}{v}_i^2l^21)^1}.$$
(43)
Substitution of Eq. (43) into Eq. (21) leads to the result, announced in Sec. I,

$$\stackrel{~}{g}=\frac{e^2}{\pi \mathrm{}}\frac{\left[\underset{i}{}v_i\right]^2}{\underset{i}{}v_i^2|r_i|^2}.$$
(44)
Note that, apart from the single–channel case, the approximate solution, Eq. (43), depends on the momentum, $`l`$, and hence on the $`z`$–coordinate. This means that strict charge neutrality does not occur in general. Rather, the resulting charge density exhibits a spatial modulation on the scale $`v_F/\omega `$.

### D Weakly transmitting channels

We turn now to the high barrier case, $`|t_i|1;i=1\mathrm{}N`$. Employing $`|r_i|^2=1|t_i|^2`$, we rearrange Eqs. (32), (33) as

$$g(l,l^{})=g_1(l,l^{})+g_t(l,l^{}),$$
(45)
where

$`g_1(l,l^{})={\displaystyle \underset{i}{}}{\displaystyle \frac{2\stackrel{~}{v}_i}{\stackrel{~}{v}_i^2l^21}}\left[2\pi i\delta _{l,l^{}}+{\displaystyle \frac{2\stackrel{~}{v}_i}{\stackrel{~}{v}_i^2(l^{})^21}}\right];`$ (46)
$`g_t(l,l^{})={\displaystyle \underset{i}{}}|t_i|^2{\displaystyle \frac{2\stackrel{~}{v}_i}{\stackrel{~}{v}_i^2l^21}}{\displaystyle \frac{2\stackrel{~}{v}_i}{\stackrel{~}{v}_i^2(l^{})^21}}.`$ (47)
Here $`g_1`$ describes two disconnected half–wires, and $`g_t`$ – the perturbation due to the small tunneling transparency of the barrier. Since the conductance of the infinite barrier is zero, one expects that the operator $`\widehat{g}_1`$ has a zero eigenvalue. Indeed, it is easy to check that

$$\widehat{g}_1|1\frac{dl^{}}{2\pi }g_1(l,l^{})=0,$$
(48)
where $`|1`$ is the abstract vector in the momentum space given by $`(1,1,1\mathrm{})`$, whose entries refer to different values of $`l`$. As a result, the operator $`\widehat{g}_1`$ is not invertible, which complicates the perturbation theory. To overcome this difficulty we pass to the basis of eigenstates of the operator $`\widehat{g}_1`$,

$$\widehat{g}_1|a=\lambda _a|a,$$
(49)
where $`a=1,2,\mathrm{}`$ and $`\lambda _1=0`$. In this basis Eq. (31) takes the form

$`(\widehat{g}_t)_{1a^{}}\stackrel{~}{E}_a^{}=(g_b)_1;`$ (50)
$`\lambda _a\stackrel{~}{E}_a+(\widehat{g}_t)_{aa^{}}\stackrel{~}{E}_a^{}=(g_b)_a,a1,`$ (51)
where $`(g_b)_a=a|\widehat{g}_b|\delta `$, and summation over repeated indexes is assumed. Taking advantage of the smallness of $`\widehat{g}_t|t_i|^2`$, one may solve these equations iteratively. Neglecting first $`\widehat{g}_t`$ on the l.h.s. of Eq. (51), one obtains in the zeroth approximation

$`\stackrel{~}{E}_a={\displaystyle \frac{(g_b)_a}{\lambda _a}},a1;`$ (52)
$`\stackrel{~}{E}_1={\displaystyle \frac{(g_b)_1}{(\widehat{g}_t)_{11}}}+{\displaystyle \underset{a^{}1}{}}{\displaystyle \frac{(\widehat{g}_t)_{1a^{}}}{(\widehat{g}_t)_{11}}}{\displaystyle \frac{(g_b)_a^{}}{\lambda _a^{}}}.`$ (53)
Repeatedly substituting the solution back to Eq. (51), one may obtain the higher order terms. In the leading (minus first) order in $`\widehat{g}_t`$ the solution has the form

$$\stackrel{~}{E}_a=\frac{(g_b)_1}{(\widehat{g}_t)_{11}}\delta _{a,1}.$$
(54)
To this order of accuracy on has to put $`|r_i|^2=1`$ in the numerator and therefore $`(g_b)_1=g_0(0,\omega )`$. By virtue of Eq. (48) $`(\widehat{g}_t)_{11}=(\widehat{g})_{11}`$. After substitution into Eq. (21) one obtains for the four–terminal conductance

$$\stackrel{~}{g}=(\widehat{g})_{11}.$$
(55)
This expression includes the exactly known $`|1`$ eigenfunction only. A straightforward calculation of $`(\widehat{g})_{11}`$ gives the result, equivalent to the two–terminal expression,

$$\stackrel{~}{g}=\frac{e^2}{\pi \mathrm{}}\underset{i}{}|t_i|^2.$$
(56)
This is the expected result, since for a high barrier, two and four–terminal measurements should yield the same result. Note, that to this order $`\stackrel{~}{E}(l)=\text{const}`$, which is consistent with strict charge neutrality. To evaluate corrections to the leading order, Eq. (55), one needs an explicit form of the eigenfunctions of the $`\widehat{g}_1`$ operator, Eq. (49), which is in general a hard problem.

## IV Barrier with Disordered Leads

We consider now the case, where the leads attached to the barrier contain weak elastic disorder. We restrict ourselves to uncorrelated short–range scatterers, with mean free path $`l^{el}`$ and mean free time $`\tau `$ related by $`l^{el}=v_F\tau `$. The leads are assumed to be much longer than the mean free path: $`Ll^{el}`$. As a result, the momentum distribution function far from the barrier is expected to be isotropic (spherical). If a current passes through the wire, the distribution function is a shifted Fermi–sphere. Our immediate goal is to calculate the disorder–averaged non–local conductance of such a system (leads with the barrier), substitute it to Eq. (16) and solve the latter. To this end one has to calculate the average product of two Green’s functions, Eq. (7). The average single particle Green’s function of the leads with the barrier is given by Eq. (29) where, in the disordered case ,

$$G_j^R(ϵ;p)=\frac{1}{ϵϵ_jp^2/(2m)+i/(2\tau )}.$$
(57)
Employing the continuity relation, one may express the conductance kernel as

$$g(q,q^{},\omega )=\frac{2e^2i\omega }{qq^{}}\left[2\pi \delta _{q,q^{}}\underset{i}{}\frac{1}{\pi v_i}+i\omega \mathrm{\Pi }(q,q^{},\omega )\right].$$
(58)
The two terms in the square brackets represent the static and dynamic parts of the compressibility. In the diffusive approximation ($`k_Fl^{el}>>1`$) the second term is given by the sequence of the bubble diagrams , depicted in Fig. IV. Therefore the quantity $`\mathrm{\Pi }(q,q^{},\omega )`$ may be found as a solution of the following integral equation

$$\mathrm{\Pi }(q,q^{})=\eta (q,q^{})+\frac{1}{\tau \underset{i}{}(\pi v_i)^1}\frac{dq^{\prime \prime }}{2\pi }\eta (q,q^{\prime \prime })\mathrm{\Pi }(q^{\prime \prime },q^{}).$$
(59)
Here $`\tau \underset{i}{}(\pi v_i)^1`$ is the inverse scattering amplitude and $`\eta (q,q^{},\omega )`$ is the single bubble (see Fig. IV)

$$\eta (q,q^{},\omega )=\frac{1}{2\pi }\underset{p,p^{},j}{}G_{jj}^R(ϵ_+;p_+,p_+^{})G_{jj}^A(ϵ_{};p_{}^{},p_{}),$$
(60)
where $`p_\pm =p\pm q/2`$, $`p_\pm ^{}=p^{}\pm q^{}/2`$ and the average Green’s functions are given by Eqs. (29) and (57). Performing momentum summations, one obtains in the long wavelength limit ($`q,q^{}k_F`$, $`\omega ϵ_F`$)

$`\eta (q,q^{},\omega )={\displaystyle \underset{i}{}}{\displaystyle \frac{\tau }{\pi v_i}}{\displaystyle \frac{1i\omega \tau }{(1i\omega \tau )^2+(v_iq\tau )^2}}2\pi \delta _{q,q^{}}+`$ (61)
$`{\displaystyle \frac{1}{2\pi }}{\displaystyle \underset{i}{}}{\displaystyle \frac{|r_i|^24v_i^2qq^{}\tau ^4}{[(1i\omega \tau )^2+(v_iq\tau )^2][(1i\omega \tau )^2+(v_iq^{}\tau )^2]}}.`$ (62)
In the clean limit, $`\omega \tau 1`$, the sequence is dominated by the single bubble resulting in $`\mathrm{\Pi }=\eta `$. Under these conditions Eqs. (58) and (61) lead to the previous result given by Eqs. (27), (28). In the following we concentrate on the opposite, diffusive limit, $`v_Fq\tau 1`$, $`\omega \tau 1`$.

In the absence of the barrier, $`r_i=0`$, and Eq. (59) may be easily solved, resulting in

$$\mathrm{\Pi }(q,q^{},\omega )=\nu \frac{2\pi \delta _{q,q^{}}}{Dq^2i\omega }\mathrm{\Pi }_0(q,\omega )\mathrm{\hspace{0.17em}2}\pi \delta _{q,q^{}},$$
(63)
where the single particle density of states (per spin), $`\nu `$, and the diffusion constant, $`D`$, are defined as

$$\nu =\underset{i}{}\frac{1}{\pi v_i};D=\frac{\tau \underset{i}{}v_i}{\underset{i}{}v_i^1}.$$
(64)
Substituting Eq. (63) into Eq. (58), one obtains the standard diffusive expression for the conductance of a disordered wire

$$g_0(q,\omega )=\frac{e^2}{\pi \mathrm{}}\underset{i}{}\frac{2v_ii\omega \tau }{Dq^2i\omega }.$$
(65)
Next we shall look for $`g_b(q,q^{},\omega )`$ and then for solutions of the self–consistent equation (16) in some particular cases.

### A Equal velocity channels

In the case of $`N`$ channels with the same velocity, $`v_i=v,i=1\mathrm{}N`$, the integral equation (59) has a separable kernel and thus may be solved exactly. After simple algebra one obtains for the barrier–induced part of the conductance

$$g_b(q,q^{},\omega )=\frac{e^2/(\pi \mathrm{})_j|r_j|^2}{_j\left(|t_j|^2i|r_j|^2\sqrt{i\omega \tau }\right)}\frac{2vi\omega \tau }{Dq^2i\omega }\frac{2vi\omega \tau }{Dq^2i\omega }.$$
(66)
This expression is valid for $`\omega \tau 1`$; however, we have retained the frequency dependent term in the denominator since the condition $`\sqrt{\omega \tau }|t_j|^2/|r_j|^2`$ is not assumed. Substituting Eqs. (65), (66) into the self–consistent equation for the induced electric field, Eq. (16), and solving the latter, one obtains, for $`\omega \stackrel{~}{\omega }_p`$,

$$E^{ind}(q)=2v\tau \frac{_j|r_j|^2}{_j|t_j|^2}E^{ext}.$$
(67)
Finally, employing Eqs. (21) and (65), yields the four–terminal conductance

$$\stackrel{~}{g}=\frac{e^2}{\pi \mathrm{}}\frac{N\underset{j}{\overset{N}{}}|t_j|^2}{\underset{j}{\overset{N}{}}|r_j|^2}.$$
(68)
in agreement with a clean case, cf. Eq. (39). Although for the sake of compactness we wrote all intermediate expressions for the small frequency limit, $`\omega \tau 1`$, one may actually perform all the calculations and obtain the final result, Eq. (68), for any $`\omega \tau `$ (the only limitation is $`\omega \stackrel{~}{\omega }_p`$).

### B Weakly reflecting channels

One may formally solve the integral equation (59) employing perturbation theory with the small parameter, $`|r_i|^21`$. The first order correction to $`\mathrm{\Pi }(q,q^{},\omega )`$ for $`\omega \tau 1`$ is

$$\delta \mathrm{\Pi }(q,q^{},\omega )=\frac{\tau ^2}{2\pi }\underset{i}{}|r_i|^2\frac{2v_iq}{Dq^2i\omega }\frac{2v_iq^{}}{Dq^2i\omega }.$$
(69)
Employing Eq. (58), one obtains in the same order

$$g_b(q,q^{},\omega )=\frac{e^2}{\pi \mathrm{}}\underset{i}{}|r_i|^2\frac{2v_ii\omega \tau }{Dq^2i\omega }\frac{2v_ii\omega \tau }{Dq^2i\omega }.$$
(70)
Note that Eqs. (65), (70) are almost exact analogs of Eqs. (27), (28), where the ballistic propagators are replaced by diffusive ones. The important difference, however, is that the validity of Eqs. (27), (28) is not restricted to small reflection coefficients, $`r_i`$. On the other hand, in the diffusive problem an electron can bounce between the barrier and impurities, and thus the exact conductance contains higher powers of $`|r_i|^2`$. Eqs. (65) and (70) are only the first two terms in the infinite series.

We now substitute Eqs. (65), (70) into Eq. (16) and solve the integral equation. Since the kernel, Eq. (70), is separable, its solution is elementary. The result for the induced electric field in the zero frequency limit is

$$E^{ind}(q)=\frac{\tau _i2v_i^2|r_i|^2}{_iv_i}E^{ext}.$$
(71)
Employing Eq. (21) and (65), one obtains the same result for the four–terminals conductance, $`\stackrel{~}{g}`$, as in the clean case – Eq. (4). This statement is actually valid for any value of $`\omega \tau `$, provided $`|r_i|^21`$ and $`\omega \stackrel{~}{\omega }_p`$.

### C Weakly transmitting channels

For a completely reflecting barrier, $`|r_i|=1`$, one may easily check the following equality

$$\frac{dq^{}}{2\pi }\left[2\pi \delta _{q,q^{}}\frac{1i\omega \tau }{\nu \tau }\eta ^{|r_i|=1}(q,q^{},\omega )\right]\frac{1}{q^{}}=0.$$
(72)
With its help and employing Eqs. (58), (59) and (61) with $`|r_i|^2=1`$, one may prove that

$$\frac{dq^{}}{2\pi }g^{|r_i|=1}(q,q^{},\omega )=0$$
(73)
for any $`q`$ and $`\omega `$. This identity simply reflects the fact that an electric field localized under a completely reflecting barrier cannot induce any current. Thus, to solve the self–consistent field equation for $`|t_i|1`$ one has to invert an operator having one almost vanishing eigenvalue. Following the method described in section III D, one obtains for the the four–terminal conductance

$$\stackrel{~}{g}=(\widehat{g})_{11},$$
(74)
where $`(\widehat{g})_{11}=(2\pi )^2𝑑q𝑑q^{}g(q,q^{})`$. Calculation of this matrix element is not as straightforward as in the clean case. To compute it one has first to solve the integral equation (59). Simple algebra reduces that problem to the inversion of the operator which differs by a small factor $`(|t_i|^2)`$ from the one written in the square brackets on the left hand side of Eq. (72). According to Eq. (72) the latter has exactly zero eigenvalue, with the corresponding eigenvector $`1/q^{}`$. One has to employ once again the method described in section III D to invert an operator with one small eigenvalue. As a result of this procedure one obtains Eq. (56), the same as in clean case.

## V Barrier in a Ballistic Constriction

We now consider a barrier embedded into a ballistic adiabatic constriction between the two wide reservoirs (see Fig. Va). We shall assume that the length of the constriction, $`L`$, satisfies the conditions $`L<v_F/\omega `$ and $`L<l^{el}`$. This is the geometry considered by BILP  and others (see Ref.  and references therein). Since the cross-sectional area of the constriction, $`S(z)`$, is a smooth function of $`z`$, one may write the wave functions in the adiabatic approximation

$$\mathrm{\Psi }(x,y,z)=\underset{i}{}\xi _i(x,y;S(z))\psi _i(z),$$
(75)
where $`\xi _i(x,y;S(z))`$ is a transverse wave function of the $`i`$–th channel with an eigenenergy $`ϵ_i(S(z))ϵ_i(z)`$. The longitudinal function, $`\psi _i(z)`$, satisfies a one dimensional Shrödinger equation

$$[(2m)^1_z^2+ϵ_i(z)+V_b(z)]\psi _i(z)=ϵ\psi _i(z),$$
(76)
where $`V_b(z)`$ is the localized tunneling barrier potential. Thus the problem is reduced to a one dimensional effective tunneling problem described by Eq. (76). (See also Fig. V.) If the constriction is narrow enough it closes most of the channels, since in these channels $`ϵ_i(z)>ϵ_F`$ for small enough $`z`$. Hereafter we shall assume that this is the case. Even in the open channels there is a partial reflection of electrons due to the presence of the barrier, which is characterized by the barrier’s reflection coefficients, $`r_i`$. For $`z`$ and $`z^{}`$ outside the barrier region, by employing Eq. (7) and expressing the Green’s functions in the WKB approximation, one finds for the conductance kernel (cf. with Eq. (26) )

$`g(z,z^{},\omega )={\displaystyle \frac{e^2}{\pi \mathrm{}}}{\displaystyle \underset{i}{}}[\mathrm{exp}\left\{i\omega \right|{\displaystyle \underset{z^{}}{\overset{z}{}}}{\displaystyle \frac{dz}{v_i(z)}}\left|\right\}`$ (77)
$`|r_i|^2\mathrm{exp}\left\{i\omega \right|{\displaystyle \underset{0}{\overset{z}{}}}{\displaystyle \frac{dz}{v_i(z)}}|+i\omega |{\displaystyle \underset{0}{\overset{z^{}}{}}}{\displaystyle \frac{dz}{v_i(z)}}\left|\right\}],`$ (78)
where

$$v_i(z)=\sqrt{\frac{2(ϵ_Fϵ_i(z))}{m}},$$
(79)
and the summation runs over the open channels only. This expression will be used to find the four–terminal conductance of the barrier, measured by probing the voltage drop across it. (In very narrow energy intervals, when one of the channels is extremely near its transmission threshold it may not be tractable by WKB.)

Let us first imagine solving the problem on the large length scale, $`|z|L`$ , where the entire constriction may be treated as a single localized scatterer. The results of previous sections are directly applicable to such a problem (see e.g. Sec. III B). One finds that at sufficiently low frequencies the induced electric field, $`E^{ind}`$, is confined to the constriction region. A line integral over this field is a total voltage drop across the constriction

$$𝑑zE^{ind}(z,\omega )=V_0,$$
(80)
where the integral effectively runs over the region between the two points A and B (see Fig. Va) located outside the constriction at a distance which is large compared with a bulk screening length (but still much smaller than $`L`$). Since only a few channels are open, the current is determined by Eq. (40) and given by

$$I_0V_0\frac{e^2}{\pi \mathrm{}}\underset{i}{}|t_i|^2.$$
(81)
There are corrections to this expression of the order of a ratio of number of open channels to a total number of channels . Only the open channels contribute to the sum on the right hand side; the transmission coefficients of the open channels are those of the localized barrier.

To determine the voltage drop across the barrier itself one must determine the structure of $`E^{ind}(z,\omega )`$ on a small length scale, which turns out to be the screening length, $`\kappa ^1(L)`$. The induced field $`E^{ind}`$ is comprised by the two components, $`E^{ind}=E_1^{ind}+E_2^{ind}`$, created by charge densities induced at spatially well separated locations. $`E_1^{ind}`$ is created by charges accumulated in the regions of the narrowing of the constriction. This field component is practically constant between points C an D in the constriction (see Fig. Va). Its contribution to the voltage drop measured across the barrier is small in the parameter $`z_v/L1`$, where $`2z_v`$ is a distance between the voltage probes. The other component, $`E_2^{ind}`$, is induced by charges accumulated near the localized barrier. It is sharply peaked in the barrier region and is primarily responsible for the voltage measured across the barrier. The induced field, $`E^{ind}(z,\omega )`$, inside the constriction region is given by a solution of the self–consistent equation (14), with the conductance kernel Eq. (77). For low frequencies, $`(\omega L/v_F)1`$, one may expand the exponents in Eq. (77) it terms of this small parameter and obtain to leading order

$`{\displaystyle \frac{\mathrm{}S(z)}{4e^2}}_zE^{ind}(z)({\displaystyle \underset{i}{}}{\displaystyle \frac{1}{v_i(z)}}){\displaystyle 𝑑z^{}\text{sign}(zz^{})E^{ind}(z^{})}`$ (82)
$`=\left({\displaystyle \underset{i}{}}{\displaystyle \frac{|r_i|^2}{v_i(z)}}\right)\text{sign}(z)V_0,`$ (83)
where Eq. (80) was employed on the right hand side. In the region where the effective potential is “flat” (see Fig. Vd) and where $`v_i(z)v_i=\text{const}`$ and $`S(z)S=\text{const}`$, the solution of Eq. (83) is

$$E^{ind}(z)=\text{const}+V_0\frac{\underset{i}{}|r_i|^2v_i^1}{\underset{i}{}v_i^1}\frac{\mathrm{exp}\{|z|\kappa \}}{2\kappa ^1},$$
(84)
where the screening length is

$$\kappa ^1=\sqrt{\frac{\mathrm{}S}{8e^2_iv_i^1}}=\frac{v_F}{\stackrel{~}{\omega }_p}.$$
(85)
The constant on the right hand side of Eq. (84) represents $`E_1^{ind}`$, the component created by the distant charges of the constriction’s narrowing. Its value may be estimated from Eqs. (80) and (84) as

$$E_1^{ind}\text{const}\frac{V_0}{L}\frac{\underset{i}{}|t_i|^2v_i^1}{\underset{i}{}v_i^1}.$$
(86)
The voltage drop across the barrier, measured by the probes located just outside the barrier at points E and F (see Fig. Va) with coordinates $`z=\pm z_v`$, is given by $`V=_{z_v}^{z_v}𝑑zE^{ind}`$. Employing Eq. (84), one finds

$$V=V_0\left[\frac{\underset{i}{}|r_i|^2v_i^1}{\underset{i}{}v_i^1}+O(\frac{z_v}{L},e^{z_v\kappa })\right].$$
(87)
Therefore in the asymptotic regime $`\kappa ^1z_vL`$, one finds for the four–terminal conductance $`\stackrel{~}{g}=I_0/V`$,

$$\stackrel{~}{g}=\frac{e^2}{\pi \mathrm{}}\frac{\underset{i}{}v_i^1\underset{i}{}|t_i|^2}{\underset{i}{}v_i^1|r_i|^2},$$
(88)
in agreement with BILP . We therefore confirm their result for the barrier embedded into the constriction attached to the wide reservoirs if the inequalities $`\kappa ^1L<v_i/\omega ,l^{el}`$ are satisfied.

Eq. (88) predicts a sudden drop of the conductance if one (or several) $`v_{i_0}0`$. The physical reason for such behavior is an enhanced screening by the channel(s) with the small velocity and hence a large density of states. We stress that although a non–monotonic dependence of the conductance on the chemical potential may indeed take place, there is no actual discontinuity when a channel opens. The reason is that the above calculations resulting in Eq. (88) lose their validity if $`v_{i_0}<\mathrm{}/(mL)`$  (or $`v_{i_0}<L\omega `$). The two key approximations simultaneously go wrong in this case: (i) the long–wavelength limit for the non–local conductance, which neglects Friedel oscillations at $`q=2k_F`$ and (ii) the WKB approximation, which neglects reflection by $`ϵ_{i_0}(z)`$, the effective barrier due to the constriction. If these two effects are properly taken into account the continuity of conductance is restored, however its value for $`0<v_{i_0}<\mathrm{}/(mL)`$ depends both on the position of the probes and the specific shape of the constriction.

Also, at the beginning of this Section, we assumed that if a channel is “closed”, i.e. $`v_iiv_i`$, the corresponding current vanishes. In fact this requires negligible tunneling or $`|v_{i_0}|>\mathrm{}/(mL)`$. Thus Eq. (88) also fails just below an energy threshold.

Finally we address the frequency dependence of the four–terminal conductance. To this end we expand Eq. (77) to the next order in $`\omega L/v_F`$ and substitute into the self-consistent equation (14). This gives the frequency dependent correction to the induced electric field

$$\delta E^{ind}(\omega ,z)=i\omega \frac{\underset{i}{}|r_i|^2v_i^2}{\underset{i}{}v_i^1}\frac{\mathrm{exp}\{|z|\kappa \}}{2\kappa ^1}𝑑z|z|E^{ind}(z),$$
(89)
where $`E^{ind}(z)`$ is the zero frequency field given by Eqs. (84), (86). According to Eqs. (37), (38) the relation between the divergence-less current and the total voltage drop, Eq. (81), should be modified to include the classical capacitance of the constriction, $`C_0`$. The resulting four–terminal conductance acquires a capacity–like frequency dependent correction of the following form $`\delta \stackrel{~}{g}(\omega )=i\omega (C_0+C)`$, where

$$C=\stackrel{~}{g}\frac{\underset{i}{}|r_i|^2v_i^2}{\underset{i}{}|r_i|^2v_i^1}\frac{𝑑z|z|E^{ind}(z)}{𝑑zE^{ind}(z)}.$$
(90)
The precise value of the last factor in this expression depends on $`E^{ind}(z)`$ on the scale $`zL`$ and hence on the shape of the constriction. It may be estimated using Eqs. (84), (86). Provided that $`(L\kappa )^1<|t_i|^2`$, which is valid for all barriers except those with almost complete reflection, one finds for the additional capacitance

$$C=\gamma L\frac{e^2}{4\pi \mathrm{}}\underset{i}{}|t_i|^2\frac{\underset{i}{}|r_i|^2v_i^2\underset{i}{}|t_i|^2v_i^1}{\left[\underset{i}{}|r_i|^2v_i^1\right]^2},$$
(91)
where $`\gamma =O(1)`$. In the opposite limit $`|t_i|^2(L\kappa )^1`$ one obtains

$$C=\kappa ^1\frac{e^2}{\pi \mathrm{}}\underset{i}{}|t_i|^2\frac{\underset{i}{}|r_i|^2v_i^2\underset{i}{}v_i^1}{\left[\underset{i}{}|r_i|^2v_i^1\right]^2}.$$
(92)
We stress the peculiar dependence of the additional capacitance on channel velocities and in particular a sharp rise at the point of a new channel opening. (As was mentioned above, there is no actual discontinuity, since Eqs. (91), (92) are not applicable once $`v_{i_0}<\mathrm{}/(mL)`$.)

## VI Discussion of the results

We have presented an approach to the Landauer four–terminal tunneling conductance, which does not assume the presence of two reservoirs which maintain different chemical potentials. Our theory is based on the solution of a self–consistent set of equations involving the non–local conductance, $`g(z,z^{},\omega )`$, the tunneling current, induced charge density and electric field.

There are three different regimes (see Fig. VI), defined by the length of the leads, $`L`$, the frequency, $`\omega `$, and the rate of elastic scattering, $`\tau ^1`$ (or the elastic mean free path, $`l^{el}=v_F\tau `$). The first “high” frequency regime denoted by I in Fig. VI is defined by the conditions $`\omega >\text{max}\{\tau ^1,v_F/L\}`$. We have treated it in section III. The second denoted by II is that of “disordered” leads. It is defined by the conditions $`L>l^{el};\omega <\tau ^1`$ and was treated in section IV. Finally the third one denoted by III and defined by $`L<l^{el};\omega <v_F/L`$ is the regime of “ballistic” motion. It was considered in section V.

A few remarks about the relationship of our work in the ballistic regime with a barrier, in the geometry of Fig. Va, and the work of BILP : First, the final result (our Eq. (88) ) is the same in both treatments. However: in BILP the occupation of electronic states in the presence of a current is different in the regions to the left and to the right of the barrier. In our work the presence of a current does not modify the occupation of the electronic states (which extend from the left through the barrier to the right), but does modify their wave-functions – in accordance with standard Kubo transport theory. BILP’s chemical potential differences $`\mu _1\mu _2`$ and $`\mu _A\mu _B`$ are respectively equal to the electrostatic potential differences $`V_0`$ and $`V`$ of Fig. Vc. We have not been able to derive the very simple picture of BILP from our considerations.

In the regimes I and II we have obtained results which are qualitatively different from ballistic regime III. The most striking difference occurs for the weakly reflecting barrier (cf. Eqs. (4) and (3)). In particular, for long and/or disordered leads the conductance does not exhibit discontinuities when the velocity of one of the channels vanishes. The physical reason for these differences lies in the difference of momentum distribution functions in the diffusive and high frequency regimes compared to that in the ballistic regime. In the opposite limit of weak transmission one finds, to leading order, the same result for all three regimes, which is identical with Landauer’s two–terminal expression, Eq. (1). We believe that the predicted qualitatively different dependence on the channel velocities (and hence on the chemical potential) for diffusive and ballistic leads may be checked experimentally.

We also predict a peculiar dependence of the capacitance on the chemical potential, Eqs. (91), (92), which, we hope, may also be checked experimentally.

## VII Acknowledgments

We are indebted to Rolf Landauer and Joe Imry for illuminating discussions. This research was supported by the NSF grant DMR 96–30452. A.K. gratefully acknowledges the hospitality of the Institute for Theoretical Physics during his stay in Santa Barbara.


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# Phase-dependent Kondo Resonance in a Quantum Dot Connected to a Mesoscopic Ring

## Abstract

Phase-sensitive transport through a quantum dot coupled to an Aharonov-Bohm ring is analyzed. In this geometry the spectral density of states is directly related to the conductance. It is shown that the Kondo resonance depends on the phase and on the total number of electrons (modulo 4) in the mesoscopic ring. The effect of the discrete level spacing in the ring and of the coupling to the electrical leads is discussed.

The Kondo effect is one of the most intensively studied topics in many-body physics , which describes several anomalous features observed in metallic systems with embedded magnetic impurities. Due to the recent remarkable progress in the nano-fabrication of electronic devices it is now possible to investigate the Kondo effect by using nano-structures in a highly controlled way . These investigations clearly demonstrate that the Kondo resonance provides a new channel for electric current through a quantum dot (QD) attached to two separate electrodes, and gives rise to an enhanced conductance at low bias and temperature .

Basically the Kondo resonance is a phase-coherent process characterized by a resonance phase shift of $`\pi /2`$ with unitary cross section for symmetric junctions at $`T=0`$ . The phase-coherence of the Kondo-resonant transmission has been theoretically investigated by considering an Aharonov-Bohm interferometer with a QD embedded in one of the two arms , and confirmed in recent experiments . In this geometry, the dot was considered to be embedded in a host with continuous spectrum, and the transmission amplitude through the QD is independent of the Aharonov-Bohm flux as long as the electron transmission is dominated by the two direct paths of electron propagation .

More recently, it has been also suggested that a mesoscopic Kondo effect can be detected in a QD embedded in an isolated small ring by studying the behavior of the persistent current . In this case, the nature of the Kondo effect depends on the Aharonov-Bohm phase. Meanwhile, it seems to be a rather difficult task to realize experimentally such environments. In this Letter, we propose and theoretically investigate a device setup in which a phase-dependent Kondo resonance can be studied by using more easily accessible transport measurement. The geometry considered here consists of an interacting quantum dot, connected to one side with a Aharonov-Bohm ring and weakly coupled to two electrical leads (see Fig. 1). In contrast to a system of a Kondo impurity embedded in a mesoscopic “box” , the spectral density of states (DOS) of the QD is directly measurable in our geometry, and one can systematically study mesoscopic effects on the Kondo resonance as a function of the Aharonov-Bohm phase.

The Hamiltonian of the system can be written as

$$H=H_0+\underset{\alpha =L,R}{}H_\alpha +T,$$
(1)
where $`H_0`$ is the Hamiltonian term for the dot-ring system, $`H_\alpha `$ describes the left (L) and the right (R) lead, and $`T`$ accounts for the tunneling between the QD and the two leads. $`H_0`$ is decomposed into

$$H_0=H_{QD}+H_{Ring}+H_t^{},$$
(2)
where $`H_{QD}`$, $`H_{Ring}`$, and $`H_t^{}`$ correspond to the Hamiltonians describing the quantum dot, the AB ring, and the dot-ring hybridization at site “0”, respectively:

$`H_{QD}`$ $`=`$ $`{\displaystyle \underset{\sigma }{}}\epsilon _dd_\sigma ^{}d_\sigma +U\widehat{n}_{}\widehat{n}_{},`$ (4)
$`H_{Ring}`$ $`=`$ $`t{\displaystyle \underset{j=1}{\overset{N}{}}}{\displaystyle \underset{\sigma }{}}\left(e^{i\phi /N}c_{j\sigma }^{}c_{j+1\sigma }+\text{h.c.}\right),`$ (5)
$`H_t^{}`$ $`=`$ $`t^{}{\displaystyle \underset{\sigma }{}}\left(d_\sigma ^{}c_{0\sigma }+c_{0\sigma }^{}d_\sigma \right).`$ (6)
Here, we describe the ring by a tight-binding Hamiltonian with $`N`$ lattice sites, and the QD by a single Anderson impurity. $`\epsilon _d`$ is the single particle energy, and $`U`$ is the Coulomb interaction in the QD. The phase $`\phi `$ in Eq. (5) comes from the Aharonov-Bohm flux, and is defined by $`\phi =2\pi \mathrm{\Phi }/\mathrm{\Phi }_0`$, where $`\mathrm{\Phi }`$ and $`\mathrm{\Phi }_0`$ are the external flux and the flux quantum ($`=hc/e`$) respectively. Note that Eq. (5) can be diagonalized and the corresponding eigenvalues are $`\epsilon _m=2t\mathrm{cos}\frac{1}{N}(2\pi m+\phi )`$ ($`m`$ being any integer number). The two leads are described by the corresponding reservoirs, consisting of non-interacting electrons with the single particle energies $`\epsilon _{k\alpha }`$ ($`\alpha =L,R`$):

$$H_\alpha =\underset{k\sigma }{}\epsilon _{k\alpha }a_{k\sigma \alpha }^{}a_{k\sigma \alpha },$$
(7)
and the difference between the chemical potentials is proportional to the applied voltage $`V`$, i. e., $`\mu _L\mu _R=eV`$. Finally, the tunneling between the QD and the reservoirs is written as

$$T=\underset{k\sigma \alpha }{}\tau _k^\alpha \left(a_{k\sigma \alpha }^{}d_\sigma +\text{ h.c.}\right).$$
(8)
In the wide-band limit of the reservoirs the current through the QD can be obtained by employing the formula

$$I=\frac{2e}{\mathrm{}}\underset{\sigma }{}𝑑\omega \stackrel{~}{\mathrm{\Gamma }}(\omega )\left\{f_L(\omega )f_R(\omega )\right\}\rho _\sigma (\omega ),$$
(9)
where $`\stackrel{~}{\mathrm{\Gamma }}(\omega )=\mathrm{\Gamma }_L(\omega )\mathrm{\Gamma }_R(\omega )/\mathrm{\Gamma }(\omega )`$ with $`\mathrm{\Gamma }_\alpha (\omega )=\pi _k|\tau _k^\alpha |^2\delta (\omega \epsilon _{k\alpha })`$ being the coupling strength between the QD level and the lead $`\alpha `$, and $`\mathrm{\Gamma }(\omega )=\mathrm{\Gamma }_L(\omega )+\mathrm{\Gamma }_R(\omega )`$. The spectral density of states in the QD is $`\rho _\sigma (\omega )=\frac{1}{\pi }\text{Im}G_\sigma (\omega )`$ and $`f_\alpha (\omega )=1/(e^{\beta (\omega \mu _\alpha )}+1)`$ is the Fermi function of lead $`\alpha `$. The calculation of the current in Eq. (9) only needs the DOS in the QD, which can be obtained from the corresponding one-particle Green’s function.

In this work we shall calculate the retarded one-particle Green’s function of the QD employing the following expression:

$$G_\sigma (\omega )=\frac{1}{\omega \epsilon _0_\alpha \mathrm{\Delta }_\alpha (\omega )\eta (\omega )\mathrm{\Sigma }(\omega )},$$
(10)
where $`\mathrm{\Delta }_\alpha (\omega )`$ describes the self-energy contribution of the dot-leads tunneling , $`\eta (\omega )=1/N_mt^{}_{}{}^{}2/(\omega \epsilon _m)`$ accounts for the dot-ring coupling and $`\mathrm{\Sigma }(\omega )`$ is the self-energy contribution due to the on-site Coulomb interaction $`U`$. According to Ref.  one can address the latter problem by means of the following ansatz

$$\mathrm{\Sigma }(\omega )=Un+\frac{a\mathrm{\Sigma }^{(2)}(\omega )}{1b\mathrm{\Sigma }^{(2)}(\omega )},$$
(11)
where the quantities $`a`$, $`b`$, and $`n`$ (the occupation number of the QD level) have to be determined self-consistently, and $`\mathrm{\Sigma }^{(2)}`$ is the second order self-energy in $`U`$. This ansatz gives the correct weak and strong coupling limits for all range of parameters, including Kondo, charge fluctuation, and even-number site limit . We shall in what follows assume that the energy levels of the ring are half-filled, and consider only the symmetric case for the dot $`(\epsilon _d=U/2)`$. The former assumption implies that the number of electrons in the ring is equal to the number of lattice sites $`(N)`$. In addition, we chose $`U=1.2t`$ and a parabolic form of $`\mathrm{\Gamma }_\alpha (\omega )`$  centered at $`\omega =0`$ with bandwidth $`W=4.8t`$.

Let us begin by analyzing the limit of weak tunneling between the QD and the reservoirs $`(\mathrm{\Gamma }t^2/2t)`$, where we shall neglect the reservoirs in the calculation of the DOS. Moreover, to be consistent with our study of the effect of the reservoirs, we shall assume here a grand-canonical description, even for the isolated ring-dot configuration. Fig. 2 shows the $`N`$-dependence of the DOS for the QD level in the absence of the AB flux. For large $`N`$, our results are identical for all values of $`N`$, and the DOS is shown to be independent of both $`N`$ and $`\phi `$, as expected. It is worth mentioning that the DOS depends on $`N_4N`$ $`modulo\mathrm{\hspace{0.33em}4}`$ for small sized rings ($`N1000`$ for the parameters used in Fig. 2). Two remarkable features are found by decreasing the size of the ring. First, small satellite peaks appear away from the Fermi level. These peaks are originated by the discrete level spacing in the ring, and become pronounced by decreasing $`N`$. Second, the single-particle excitation at the Fermi level - the Kondo resonance in the continuum limit - suffers a drastic change. By reducing $`N`$, the Kondo resonance is suppressed ($`N=4n+2`$) or split into two peaks with a pseudo-gap, depending on the value of $`N_4`$. Such effects are signatures of destruction of the Kondo cloud, caused by the finite size of the ring. A similar feature has been found in the study of a “Kondo box” , which also shows a parity-dependent Kondo resonance. In our case, this situation is more complicated by the orbital degeneracy of the ring as well as by the spin degeneracy.

Fig. 3 shows the phase-dependence of the Kondo resonance for different phases and values of $`N_4`$. In this figure one can see that the Kondo resonance at the Fermi level is strongly phase-dependent for small sized rings, and this resonance depends on $`N_4`$ as well. An interesting point to be considered is that the DOS for a given $`N`$ and $`\phi `$ $`(\rho _N(\omega ,\phi ))`$ satisfies the relation $`\rho _N(\omega ,\phi )\rho _{N+2}(\omega ,\phi +\pi )`$. These result follows form the expression of the single particle energies of the ring: $`\epsilon _m=2t\mathrm{cos}\frac{1}{N}(2\pi m+\phi )`$, because for sufficiently large $`N`$ ($`1`$), the configuration of the energy levels and its occupation near the Fermi level is invariant under the transformation $`NN+2`$ along with $`\phi \phi +\pi `$.

The effects of the coupling of the QD to the leads has been neglected up to here in all our calculations of the DOS, and in Fig. 4 we show those effects for small coupling ($`\mathrm{\Gamma }\mathrm{\Gamma }^{}`$) and contiguous values of $`N`$ corresponding to the four possible configurations. In most cases, the general feature of the DOS is only slightly modified due to this small coupling. As one may expect, the Kondo resonance is slightly enhanced, but for some particular configurations, see for example Fig. 4(b), the DOS near the Fermi level is strongly modified, and the Kondo resonance is dominated by the lead-dot coupling.

In conclusion, we have studied the effect of an Aharonov-Bohm ring on the Kondo resonance of a mesoscopic quantum dot. To this purpose we have proposed and theoretically investigated a device setup in which the phase-dependent Kondo resonance might be analyzed experimentally. We have found that the Kondo resonance at the Fermi level of the dot is strongly affected by the size of the ring as well as by the magnetic flux, which clearly demonstrates the mesoscopic nature of the Kondo scattering. We have shown that the Kondo resonance is strongly suppressed or split into two peaks depending on the number (modulo 4) of electrons in the ring. It has been further verified that the resonance shows a strong phase-dependence for rings of small size. We have also analyzed the effect of the coupling between the QD and the two leads. We show that the DOS around the Fermi level is modified by the coupling in a manner that depends on $`N_4`$.

LC wishes to acknowledge M. Foglio for useful comments. This work was funded by the MPIPKS. LC was also supported by the Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP). KK acknowledges support by Grant No. 1999-2-11400-005-5 from the KOSEF.


text:
# Divergencies in the Casimir energy for a medium with realistic ultraviolet behavior

## Appendix A Debye expansion for the TE and TM modes

The functions $`D_{TE}^{(k)}(t)`$, $`k=1,\mathrm{},3`$, coefficients of the expansion $`D_\nu ^{TE}(t)`$ (see Eqs. (20) and (21)), which are obtained from the uniform asymptotic Debye expansion for the modified Bessel functions appearing in $`\mathrm{\Delta }_\nu ^{TE}\left(ı\nu t\right)`$, are given by

$$\begin{array}{c}D_{TE}^{(1)}(t)=\frac{\sqrt{1+\frac{n_{0}^{}{}_{}{}^{2}R^2t^2}{a^2}}}{t}\end{array},$$
(31)
$$\begin{array}{c}D_{TE}^{(0)}(t)=(2t+\frac{2n_{0}^{}{}_{}{}^{2}R^2t^3}{a^2})^1\end{array},$$
(32)
$$\begin{array}{c}D_{TE}^{(1)}(t)=\frac{n_{0}^{}{}_{}{}^{2}R^2t\left(1\frac{n_{0}^{}{}_{}{}^{2}R^2t^2}{4a^2}\right)}{2a^2\left(1+\frac{n_{0}^{}{}_{}{}^{2}R^2t^2}{a^2}\right)^{\frac{5}{2}}}\frac{\left(n_{0}^{}{}_{}{}^{2}+\frac{2}{t^2}\right)Z^2}{2t\sqrt{1+n_{0}^{}{}_{}{}^{2}t^2}}\end{array},$$
(33)
$$\begin{array}{c}D_{TE}^{(2)}(t)=\frac{a^6n_{0}^{}{}_{}{}^{2}R^2t}{2\left(a^2+n_{0}^{}{}_{}{}^{2}R^2t^2\right)^4}(+\frac{5n_{0}^{}{}_{}{}^{2}t^2}{2}\frac{n_{0}^{}{}_{}{}^{4}R^4t^4}{4a^4}\frac{6n_{0}^{}{}_{}{}^{2}R^2Z^2}{a^2}\\ \\ \frac{a^2Z^2}{n_{0}^{}{}_{}{}^{2}R^2t^4}\frac{4Z^2}{t^2}\frac{4n_{0}^{}{}_{}{}^{4}R^4t^2Z^2}{a^4}\frac{n_{0}^{}{}_{}{}^{6}R^6t^4Z^2}{a^6}1)\end{array}$$
(34)
and

$$\begin{array}{c}D_{TE}^{(3)}(t)=\frac{n_{0}^{}{}_{}{}^{2}R^2t\left(64a^6560a^4n_{0}^{}{}_{}{}^{2}R^2t^2+456a^2n_{0}^{}{}_{}{}^{4}R^4t^425n_{0}^{}{}_{}{}^{6}R^6t^6\right)}{128\left(1+\frac{n_{0}^{}{}_{}{}^{2}R^2t^2}{a^2}\right)^{11/2}}+\\ \\ \frac{Z^2\left(16Z^2+56n_{0}^{}{}_{}{}^{2}t^2Z^2+6n_{0}^{}{}_{}{}^{8}t^8Z^2+3n_{0}^{}{}_{}{}^{6}t^6\left(t^2+12Z^2\right)2n_{0}^{}{}_{}{}^{4}\left(t^635t^4Z^2\right)\right)}{16t^5\left(1+n_{0}^{}{}_{}{}^{2}t^2\right)^{\frac{7}{2}}}.\end{array}$$
(35)
Similarly, for the TM modes the functions $`D_{TM}^{(k)}(t)`$, $`k=1,\mathrm{},3`$, appearing in the expansion $`D_\nu ^{TM}(t)`$, are given by

$$\begin{array}{c}D_{TM}^{(1)}(t)=\frac{\sqrt{1+\frac{n_{0}^{}{}_{}{}^{2}R^2t^2}{a^2}}}{t},\end{array}$$
(36)
$$\begin{array}{c}D_{TM}^{(0)}(t)=\frac{1}{2\left(t+\frac{2n0^2R^2t^3}{a^2}\right)},\end{array}$$
(37)
$$\begin{array}{c}D_{TM}^{(1)}(t)=\frac{\left(n_{0}^{}{}_{}{}^{2}R^2t\left(8a^2+n_{0}^{}{}_{}{}^{2}R^2t^2\right)\right)}{8\left(a^2+n_{0}^{}{}_{}{}^{2}R^2t^2\right)^2\sqrt{1+\frac{n_{0}^{}{}_{}{}^{2}R^2t^2}{a^2}}}\frac{\left(2+n_{0}^{}{}_{}{}^{2}t^2\right)Z^2}{2t^3\sqrt{1+n_{0}^{}{}_{}{}^{2}t^2}},\end{array}$$
(38)
$$\begin{array}{c}D_{TM}^{(2)}(t)=\frac{n_{0}^{}{}_{}{}^{2}R^2t\left(10\frac{10n_{0}^{}{}_{}{}^{2}R^2t^2}{a^2}+\frac{n_{0}^{}{}_{}{}^{4}R^4t^4}{a^4}\right)}{8a^2\left(1+\frac{n_{0}^{}{}_{}{}^{2}R^2t^2}{a^2}\right)^4}+\frac{Z^2}{2t^3}\end{array}$$
(39)
and

$$\begin{array}{c}D_{TM}^{(3)}(t)=\frac{\left(n_{0}^{}{}_{}{}^{2}R^2t\left(176a^6784a^4n_{0}^{}{}_{}{}^{2}R^2t^2+480a^2n_{0}^{}{}_{}{}^{4}R^4t^423n_{0}^{}{}_{}{}^{6}R^6t^6\right)\right)}{128a^8\left(1+\frac{n_{0}^{}{}_{}{}^{2}R^2t^2}{a^2}\right)^{\frac{11}{2}}}+\\ \\ +\frac{t^2\left(2+n_{0}^{}{}_{}{}^{2}t^2\right)\left(4+12n_{0}^{}{}_{}{}^{2}t^2+3n_{0}^{}{}_{}{}^{4}t^4\right)Z^2+2\left(1+n_{0}^{}{}_{}{}^{2}t^2\right)^2\left(8+12n_{0}^{}{}_{}{}^{2}t^2+3n_{0}^{}{}_{}{}^{4}t^4\right)Z^4}{16t^5\left(1+n_{0}^{}{}_{}{}^{2}t^2\right)^{\frac{7}{2}}}.\end{array}$$
(40)


text:
# 1 opi

The atomic structure of large-angle grain boundaries $`\mathrm{\Sigma }5`$ and $`\mathrm{\Sigma }13`$ in $`\mathrm{YBa}_2\mathrm{Cu}_3\mathrm{O}_{7\delta }`$ and their transport properties

V.S. Boyko, A.M. Levine

Department of Engineering Science and Physics

The College of Staten Island, CUNY, Staten Island, New York 10314

## ABSTRACT

We present the results of a computer simulation of the atomic structures of large-angle symmetrical tilt grain boundaries (GBs) $`\mathrm{\Sigma }5`$ (misorientation angles $`36.87^{}`$ and $`53.13^{}`$), $`\mathrm{\Sigma }13`$ (misorientation angles $`22.62^{}`$ and $`67.38^{}`$). The critical strain level $`\epsilon _{crit}`$ criterion (phenomenological criterion) of Chisholm and Pennycook is applied to the computer simulation data to estimate the thickness of the nonsuperconducting layer $`\mathrm{h}_\mathrm{n}`$ enveloping the grain boundaries. The $`\mathrm{h}_\mathrm{n}`$ is estimated also by a bond-valence-sum analysis. We propose that the phenomenological criterion is caused by the change of the bond lengths and valence of atoms in the GB structure on the atomic level. The macro- and micro- approaches become consistent if the $`\epsilon _{crit}`$ is greater than in earlier papers. It is predicted that the symmetrical tilt GB $`\mathrm{\Sigma }5`$ $`\theta =53.13^{}`$ should demonstrate a largest critical current across the boundary.

PACS: 74.50. +r; 74.72. -h; 61.72. Mm

The major problem in the applications of $`\mathrm{YBa}_2\mathrm{Cu}_3\mathrm{O}_{7\delta }`$ (YBCO) crystals is their low critical current density $`J_c`$ caused by poor current transmission at the grain boundaries (GBs). The first studies of this phenomenon, starting with , showed that $`J_c`$ across the GBs decreases drastically with increasing misorientations angle $`\theta `$ between grains. Subsequent studies have indicated that certain specific large-angle GBs (near-$`\mathrm{\Sigma }1`$ $`90^{}`$  GBs) do not show this sharp decrease (for details see ). Several mechanisms have been suggested to explain the GBs influence on superconducting properties of YBCO (see for details ). We will examine the explanations based on the reduction of the order parameter caused by strain. Chisholm and Pennycook  suggested that cores of dislocations forming low-angle GB are nontransparent for the supercurrent because superconductivity is suppressed in the region of the crystal lattice where strains achieve some critical value $`\epsilon _{crit}`$. Based on this idea and using experimental data they derived the radius of non-superconducting region surrounding dislocation $`r_n^d`$ as $`r_n^d2.9|\text{b}|`$ (there $`|\text{b}|`$ is the magnitude of the Burgers vector of the dislocation). On this point the authors of  left the semi-microscopical approach and used a strain of $`1\%`$ as the cut off between YBCO being superconducting and non-superconducting. This cut-off value was taken from macroscopic consideration: from the fact that, as it is noticed in , a $`1\%`$ strain causes YBCO to be tetragonal and so nonsuperconductive. This phenomenological criterion allows one to estimate the thickness of the non-superconducting layer enveloping the GB if the distribution of the strain in the vicinity of it is known. These type of estimates were used for low-angle grain boundaries within the dislocation model (see, for example, ).

A precise physical meaning of the phenomenological criterion of suppression of the superconductivity by strain is not well understood. Within the approach  the strain shifts the chemical potential of the Josephson junction (JJ) barrier at GB, and this may strongly affect the Josephson coupling, as long as the barrier is characterized by the proximity to the metal-insulator transition. Many properties of the low-angle GB JJ have been successfully explained by this model . It has been pointed out in , that small changes of the local structure, existing in the vicinity of the GB on the microscopic level, should induce large variations of the valence of the copper ions, which control the transport properties. This may give a plausible microscopic explanation for the exponential drop in the critical current with grain boundary misorientation .

We propose that the phenomenological criterion of suppression of the superconductivity by strain  is caused by the change of the bond lengths, valence of atoms, and the number of charge carriers present in the GB structure on the atomic level. Therefore we will try to relate directly the bond-valence-sum analysis to the phenomenological strain criterion of suppression of the superconductivity. We use a very simple model and assume that all the atomic bonds in the given point of the strained lattice experience the same change of length irrespective of their orientation. Let us now consider the strain of the interatomic bonds in the vicinity of the GB and corresponding change of valence caused by it. Each bond between atoms $`i`$ and $`j`$ is associated with the bond valence $`s_{ij}`$ that can be determined accordingly to  by the expression: $`s_{ij}=\mathrm{exp}[(r_0r_{ij})/B]`$, where $`r_{ij}`$ is the bond length, $`r_0`$ and $`B`$ are empirical constants. The oxidation state of atom $`i`$ (atom’s valence) can be written as $`V_i=_js_{ij}`$. If there is the average strain $`\epsilon `$ in the region of lattice in question, the bond length changes and can roughly be estimated as $`r_{ij}^sr_{ij}(1+\epsilon )`$. The atom valence also changes to $`V_i^s`$. It is easy to show that $`\epsilon `$, $`V_i`$, and $`V_i^s`$ are related by the following approximate relationship:

$$\epsilon \frac{B}{r_{ij}}\mathrm{ln}\frac{V_i^s}{V_i}$$
(1)
Now we can estimate $`\epsilon _{crit}`$. If we take according to  a valence corresponding to the superconducting state as $`V_i=2.2`$, and a valence corresponding to the non-superconducting state as $`V_i^s=1.8`$, according to  take $`B=0.37`$, and bond length between atoms Cu1 and O4 as $`r_{ij}1.96\AA `$, we will get the following approximate estimation $`\epsilon _{crit}0.038`$, that is, several times greater than the value of the phenomenological criterion derived in  from the macroscopical consideration. Nevertheless these two approaches become consistent if we will come back to the semi-microscopical level of consideration. The strain field of dislocation can be estimated accordingly to  as $`\epsilon \frac{|\text{b}|}{4\pi r}`$ where $`r`$ is a distance from geometrical center of dislocation. If we take $`r=r_n^d2.9|\text{b}|`$, we would get $`\epsilon _{crit}0.027`$. Thus we can deduce that the phenomenological criterion for the suppression of superconductivity by strain at lattice level in YBCO should be approximately $`3\%4\%`$. The approach described above can be used to estimate the nonsuperconducting region in the vicinity of any type of the crystal lattice defects whose strain field is known. Therefore it is important to know the precise number of the $`\epsilon _{crit}`$.

At the misorientations where the dislocation cores begin to overlap, the dislocation model of GBs becomes inapplicable (the concept of individual dislocations in the boundary becomes meaningless ). Attempts to use the dislocation models to describe large-angle regime are not justified . Therefore there is no analytical method that allows a consistent calculation of the strain field for the large-angle GBs and then to estimate analytically the thickness of the nonsuperconducting layer at GB.

In this work we apply the approach of Chisholm and Pennycook  for the most perfect large-angle GBs with smallest $`\mathrm{\Sigma }`$ ($`\mathrm{\Sigma }`$ is inverse of the density of coincident sites if lattices of neighboring grains are assumed to fill all space). Specifically, we get quantitative information about the atomic structure of these GBs by performing their computer simulation and determining the distribution of the strain in the vicinity of GBs. Then we use the phenomenological criterion to determine the thickness of the nonsuperconducting region enveloping large-angle GBs. The thickness of this region is estimated also by another method: determination of valences of atoms $`\mathrm{Cu1}`$ at the vicinity of GBs by analogy to ).

An inter-atomic potential for $`\mathrm{YBa}_2\mathrm{Cu}_3\mathrm{O}_7`$ based on an unscreened rigid-ion model has been developed in . This potential was used for computer simulation of twin boundary (TB)  and TB and GB  in $`\mathrm{YBa}_2\mathrm{Cu}_3\mathrm{O}_7`$. In , the empirical interatomic potential model for $`\mathrm{YBa}_2\mathrm{Cu}_3\mathrm{O}_{7\delta }`$ was proposed. We employ this potential  in this study as well as the Ewald method of calculation.

We will characterize GBs by the direction of the axis of misorientation, the angle of misorientation relatively to this axis and the geometrical plane of GB which is chosen coinciding with some simple crystal lattice plane. In this article we present results of the computer simulation of the atomic structures of the symmetrical large-angle tilt GBs with the misorientation axes : $`\mathrm{\Sigma }5`$ $`(310)_1/(310)_2`$, misorientation angle $`\theta =36.87^{}`$; $`\mathrm{\Sigma }5`$ $`(210)_1/(210)_2`$ $`\theta =53.13^{}`$; $`\mathrm{\Sigma }13`$ $`(510)_1/(510)_2`$ $`\theta =22.62^{}`$; $`\mathrm{\Sigma }13`$ $`(320)_1/(320)_2`$ $`\theta =67.38^{}`$; $`\mathrm{\Sigma }29`$ $`(520)_1/(520)_2`$ $`\theta =43.60^{}`$. Boundary planes common for the two grains are given in parenthesis. The indices 1 and 2 refer to the two neighboring crystals of bicrystal. In general, the plane which is shared by the two crystals can be described by specifying the planes in each of the two crystals which is parallel with the common boundary plane . The GBs $`\mathrm{\Sigma }5`$ and $`\mathrm{\Sigma }13`$ were chosen as the most perfect tilt GBs that cover wide range of misorientation angles and are experimentally observable . The $`\mathrm{\Sigma }29`$ GB is chosen as an example of GB close to the GBs of common type.

The configurations of models are following. The $`\mathrm{XOY}`$-plane coincides with the basal ab-plane of the lattice, the $`\mathrm{XOZ}`$-plane coincides with the geometrical plane of GBs. The $`\mathrm{X}`$-axis lies at the GBs geometrical planes. The $`\mathrm{Y}`$-axis is perpendicular to the GBs geometrical planes. The $`\mathrm{Z}`$-axis is directed along c-axis of crystal lattice and coincides with the misorientation axis. The extent of models along $`\mathrm{X}`$-axis in all cases are equal to one period of coincident-site-lattice of corresponding GBs. The total number of ions in model bicrystals for GBs $`\mathrm{\Sigma }5`$ $`\theta =36.87^{}`$, $`\mathrm{\Sigma }5`$ $`\theta =53.13^{}`$, $`\mathrm{\Sigma }13`$ $`\theta =67.38^{}`$ is 624. For GBs $`\mathrm{\Sigma }13`$ $`\theta =22.62^{}`$, $`\mathrm{\Sigma }29`$ $`\theta =43.60^{}`$ it is 650.

Periodic boundary conditions were applied at all the outer faces of the computational cell. The molecular dynamics method was used. The equations of motion were solved using the velocity form of the Verlet algorithm with the starting time step not greater than $`2,510^{15}\mathrm{s}`$. In each of cases of GBs simulation, we started with a sharp geometric initial configuration of the boundary. It took us 224 time steps to achieve relaxed configuration in the case of GB $`\mathrm{\Sigma }5`$ $`\theta =36.87^{}`$, 122 in the case of GB $`\mathrm{\Sigma }5`$ $`\theta =53.13^{}`$, 2471 time steps in the case of GB $`\mathrm{\Sigma }13`$ $`\theta =22.62^{}`$, 4331 time steps in the case of $`\mathrm{\Sigma }13`$ $`\theta =67.38^{}`$. In the case of GB $`\mathrm{\Sigma }29`$ $`\theta =43.60^{}`$ the system was far from equilibrium after 3691 time steps and there are serious doubts that the equilibrium is achievable with a sharp geometric initial configuration of the $`\mathrm{\Sigma }29`$ GB. This means that, for such a boundary, the equilibrium could be reached only if a concentration of vacancies exists at the GB.

Relaxed atomic structure of GB $`\mathrm{\Sigma }5`$, $`\theta =53.13^{}`$ is represented in the Fig. 1, GB $`\mathrm{\Sigma }13`$, $`\theta =22.62^{}`$ in the Fig. 2 (all distances are expressed in angstroms). The layer representation  of the YBCO lattice cell is used. All layers are parallel to the basal plane. The plane consisted of Y atoms is a reflection plane. Thus it is easy to imagine the atomic structure of rest lattice along Z-axis. Comparison of the initial and final (relaxed) configurations allowed to determine the atomic displacement vectors for the all atomic sites. They are shown as arrows in the figures. It was found that for all GBs, the z-components of the atomic diplacement vectors are significantly smaller than x- and y-components. The maximal displacements are in the atomic plane next to the geometric plane of the GB. Especially large displacements have oxygen atoms of types O4 and O3. The magnitude of displacements drastically drops with distance from the GB geometric plane.

In order to facilitate analysis of spatial displacement distribution the average atomic displacement vector u was found in the each atomic plane parallel to the geometric plane of GB. The components of this vector were found by averaging of corresponding components of all the atoms at this atomic plane. For GB $`\mathrm{\Sigma }5`$ $`\theta =36.87^{}`$, the magnitude of the average displacement vector $`u=|\text{u}|`$ at the plane of the GB is $`1.5410^1\mathrm{\AA }`$. At the adjacent to the GB plane, $`u=5.5310^1\mathrm{\AA }`$, at the distance from GB $`y=4.23\mathrm{\AA }`$ it drops by the order of magnitude, at the distance from GB $`y=6.64\mathrm{\AA }`$ it drops by the two orders of magnitude and so on. The same character of displacement distribution is occured for GBs $`\mathrm{\Sigma }5`$ $`\theta =53.13^{}`$ and $`\mathrm{\Sigma }13`$. The smallest displacements are in the vicinity of GB $`\mathrm{\Sigma }5`$ $`\theta =53.13^{}`$, the greatest in the vicinity of GB $`\mathrm{\Sigma }13`$ $`\theta =67.38^{}`$. In the case of GB $`\mathrm{\Sigma }29`$ the displacement of atoms $`\mathrm{O3}`$ and $`\mathrm{O4}`$ from sites adjacent to the geometrical plane of GB are extremely large $`3\mathrm{\AA }`$ and there is no evidence of their slowing down - configuration far from relaxed after 3691 time steps calculation. It seems that in relaxed configuration we would expect depletion of oxygen atoms at the GB.

Our results agree with experimental observations of the atomic structure GB $`\mathrm{\Sigma }5`$ $`\theta =36.87^{}`$  that the symmetric $`\mathrm{\Sigma }5`$ $`\theta =36.87^{}`$ GB demonstrates no detectable depletion zone and the lack of disordered region. The displacements of oxygen atoms outward of GBs and drastic increase of relaxation time for $`\mathrm{\Sigma }29`$ allows to suggest that the GBs with large $`\mathrm{\Sigma }`$ could exist only if the oxygen depletion zone is formed in the vicinity of GBs. A presence of these zones, as it have been experimentally shown in , may essentially influence the superconducting properties of the large-angle GBs.

Now we will try to relate atomic structure and transport properties of GBs estimating $`h_n`$ from computer simulation data. The results of the bond-valence-sum analysis applied to the relaxed atomic structures of the GBs obtained by the computer simulation are represented in the Table. The distance from the GB plane where bond-valence sum becomes close to the same in the “bulk” is denoted as $`r_n`$ ($`h_n`$ = $`2r_n`$). Then we will apply strain analysis . The effect does not significantly depends on the type and sign of strain . Therefore to facilitate analysis only the absolute value of the average atomic displacement $`|\text{u}|`$ in each atomic plane parallel to GB were used to construct approximate functions $`|\text{u}(r)|`$ ($`r`$ is the distance from the geometric plane of the GB). A measure of the lattice strain $`\epsilon `$ was estimated as the derivative of the approximate function with respect to $`r`$. The values of $`h_n`$ corresponding $`\epsilon _{crit}=3\%`$ are represented in the Table. Analysis of data shows for all cases that the smallest $`h_n`$ has GB $`\mathrm{\Sigma }5`$ $`\theta =53.13^{}`$. The GB $`\mathrm{\Sigma }5`$ $`\theta =36.87^{}`$ has slightly greater $`h_n`$ though its misorientation angle is smaller. The $`h_n`$ of other considered GBs increases with the increasing of misorientation angles. The width of non-superconducting zone $`h_n`$ can be used to estimate the expected tunneling current $`J_c`$ that exponentially decreases with $`h_n`$. One can expect that the more perfect special tilt GB $`\mathrm{\Sigma }5`$ $`\theta =53.13^{}`$ characterized by the smallest length of the periodicity along GB should demonstrate the larger $`J_c`$ across boundary. We can suppose that this GB has the best transport properties in comparison with other symmetrical tilt  GBs. The GB $`\mathrm{\Sigma }5`$ $`\theta =36.87^{}`$ should have smaller $`J_c`$ though its misorientation angle is smaller. The two symmetrical GBs, which are complementary to each other, are different on an atomic scale and therefore, as it was pointed out in , the electrical measurements need to be carried out on the whole range from $`0^{}`$ to $`90^{}`$. $`J_c`$ for the other analyzed GBs should decrease with the increasing of misorientation angle in agreement with the experiment. The results show that suggestion of suppression of superconductivity at GBs by strain leads to very sharp difference in $`J_c`$ through special GBs with small $`\mathrm{\Sigma }`$. We suggest that this prediction could be tested experimentally (these results are relevant only for unfaceted GBs) and could shed light on applicability of the mechanism of suppression superconductivity by strain at the GBs in high-$`T_c`$ superconductors.

Acknowledgement: We are grateful to A.B. Kuklov for useful discussions of our results. This work is supported by CUNY Research Foundation Grant (Project $`\mathrm{\#}625610031`$).