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A direct calculation of the tunnelling current. II. Free electron description

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1971 J. Phys. C: Solid State Phys. 4 2598
(http://iopscience.iop.org/0022-3719/4/16/025)
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J. Phys. C : Solid St. Phys., 1971, Vol. 4. Printed in Great Britain

A direct calculation of the tunnelling current

11. Free electron description
C. CAROLI, R. COMRESCOT, D. LEDERER, P. NOZIERES and
D. SAINT-JAMES
Groupe de Physique des Solides de 1'Ecole Normale Superieuret.
Faculte des Sciences de Paris 9. Quai Saint-Bernard, Paris (5")
M S . receiued 12th June 1971

Abstract. The theory of tunnelling introduced in a preceding paper is reformulated in

the case of free electrons subjected to an arbitrary one-electron potential. An exact
expression for the current is obtained, using Keldysh's generalization of perturbation
theory. This result is particularly suited to an exact field theoretical treatment of manybody effects in the tunnelling junction. This paper complements our original work
based on a discrete representation in terms of localized Wannier orbitals. and avoids
the corresponding approximations.

1. Introduction
In a recent paper (Caroli et al. 1971. to be referred to as I) a new method for calculating
the tunnelling current in metal-insulator-metal (MIM) junctions was proposed, based on
Keldysh's nonequilibrium perturbation formalism (Keldysh 1965). This method does not
rely on any effective Hamiltonian approximation and gives an exact expression for the
current. It rests on the description of the MIM system in terms of localized electron wave
functions (analogous to the Wannier functions of an infinite homogeneous system). Each
of these localized functions (for a given energy band) is associated with a definite atomic
site. The use of such a 'discrete' representation permits the separation of the system into
three parts (two electrodes and the barrier) to appear in the formalism naturally and
without any ambiguity.
Neglecting many-body effects and taking, for the sake of simplicity, a onedimensional
model, the Hamiltonian reads

T,,C'Cj.

=
ij

The coupling between, for example, one electrode (M) and the barrier (I) is provided by
those T j terms for which i(j) belongs to (M) andj(i) to I.
This model stems from a point of view which is rather different from the usual one.
Since the free electron model is, in most cases, the simplest representation of a metal, it has
been-quite naturally-assumed that the most simple model of a tunnel junction consists
in a free-electron gas submitted to a square-barrier potential. In the absence of any atomic
potential, it is impossible to define a discrete representation, since there are no atomic
sites$. The Hamiltonian must be written (in the real space representation) as

i Laboratory associated with Centre National de la Recherche Scientifique.

$ This problem also arises when the periodic potential is small: in that case one can still define
localized pseudo-Wannier functions. but. due to the smallness of the potential. a great number of
energy bands have to be retained in the calculation. so that the continuous representation becomes
more adequate.

2598

A direct calculation of the tunnelling current: II

2599

where V(x) is the barrier potential. This can be understood as the limiting form of equation
(1) when the intersite distance (xi+ - xi) = a -+ 0. In that limit, the pseudo-Wannier
function aicorresponding to C [ becomes a delta function.
As long as the intersite distance a remains finite, it is always possible to decide unambiguously whether a given site belongs to M, I or M, and one can express all properties
of the system in terms of the properties of its separate parts. On the contrary, in the square
barrier problem (figure l), since we have to use the continuous representation of equation (2)

Figure 1

if we want to separate the system into its subparts, we must be able to define each point
of the x axis as belonging to a given subpart. This is obviously impossible to do for the
two discontinuity points A and B: point A, for instance, belongs to both M and I. We
believe that the difficulties one faces when trying to solve the square barrier model, and
which are usually avoided by means of an effective Hamiltonian, stem from this boundary
problem, and are of a mathematical and not of a physical nature.
These difficulties can be completely avoided in the following way: we replace the
Schrodinger equation by an (approximate) difference equation. By this procedure, the
initial continuous problem becomes formally equivalent to the discrete problem of I, the
role of the intersite distance being now played by the spacing E of the difference equation.
Using the results of I, we can solve this ad hoc discrete model? exactly. The continuous
model is obtained at its E = 0 limit.
In this way, we may unambiguously divide the system into two parts. left and right, and
express the full propagator in terms of the individual propagators on each side of the cut.
The current across the cut at finite bias may then be evaluated using Keldyshs method,
the transfer term between the two halves being treated to all orders of perturbation theory.
This approach is somewhat simpler than the one used in I, where the system was divided
into three parts, rather than two (namely the electrodes and the barrier). While this could
be done easily in the language of this paper, it leads to unnecessary complications : a single
cut is enough to isolate the two regions with different chemical potentials, which is all that
we need in order to take advantage of Keldyshs method.
In 4 2, we show that, with the help of this method, one obtains an exact formal expression
for the current, which is valid whatever the shape of the potential in the electrodes as well
as in the barrier. In 0 3 this formal result is applied to the square barrier model.

2. Expression of the current in the continuous representation

2.1. T h e Green function at zero bias
Let us consider a one dimensional MIM system, in the independent electron approximation, and let us call I(x) the complete one-electron potential: that is V contains the
periodic (pseudo) potentials of the two metallic electrodes, as well as the barrier potential.
Let @(x)be an electron eigenfunction for this system. The Schrodinger equation may be
written
SEI(., x) @(x)dx = E@(x)
(3)
i. Note that the discrete model that we introduce here is completely different in nature from the
one used in I : while the discrete representation of I is attached to the existence of atomic sites, the
one we use here is a purely mathematical construction, which has nothing to do with the Wannier
representation.

2600

C. Caroli, R. Combescot, D.Lederer, P. Nozieres and D.Saint-James

where
ii2

H(x, x)= - -6(x - x)+ V ( x )6(x - x).

2m

(4)

We choose to use the integral representation of the Schrodinger equation in order to

make the comparison easier with the discrete representation of I In the same way, the
equation of motion of the electron Green function reads

dx {06(x - x) - H ( x , x)) G,(x, x) = 6(x - x).

(5)

The essential difference between H ( x , x)and the corresponding term TJ of the discrete
representation lies in the local (zero space range) character of H(x, x).
If we choose to cut the system described by equation (5) into two subparts x < a and
x > a, the coupling between these subparts does not appear as a transfer term between
the two sides of the x = a plane (as it would be in the discrete case), but comes in only. due
to the local character of H,via a 6(x - a)6(a - x) term in H(x, x),ie via boundary conditions.
Theretore. in order to make the separation process clear. one is directly led to consider the
Hamiltonian (4) as the limit of a Hamiltonian with a finite range E in x - x.We choose

H(x,
x)=

h2
~

2me2

{S(x - x - E )

26(x

x)+ 6(x

x+ E ) }

+ V ( x )6(x

x),

(6)
It is clear that

H(x,x)= lim H@(x,x).

-+I3

(7)

The Schrodinger equation becomes

h2
2me2

- _ _{@(x

+ E ) - 2 W ( x ) + W ( x - E ) ) + V ( x )W ( x ) = E @(E)(x).

(8)

Therefore the introduction of a nonlocal character in H simply amounts to the transformation of the exact Schrodinger equation into a difference equation, as is classical in
all methods of numerical integration.
Let us divide the x axis into intervals of width E . From equation (8) it follows that, when
@](x) is known in any two intervals (eg (xo - E . xo) and (xo.xo + E ) ) , it is determined on
in the two initial intervals is
the entire x axis. Up to that point the precise shape of
arbitrary. The only condition on the set {@(I} is that the lims+,,{O()(x)}= @(x), where @(x)
is the solution of equation (3). This amounts to defining @(x) by means of a limiting process similar to the one used in the theory of integration. It is known that a good {@)}
set consists of stair-like function (constant in each interval) : this corresponds to the Riemann integral (see figure 2).

2601

A direct calculation of the tunnelling current: 11

Let us call 0;)

the value of

@()

in the pth interval. Equation (8) now becomes

k2

- 2@;
2mc2 (@.fi

-__

+ @E,

1>

+ V, 0.f)= E

(9)

@
);

where Vp is a stair-like approximation of V(x)t.

In the same way, we define a discrete Green function GEj,(u).which is given by

where

In order to avoid normalization complications, we also introduce the normalized

Green function G = EG().
We are now left with a problem formally identical to the discrete one of I (with nearest
neighbour transfer only), the role of the site indices of the discrete case is played here by
1.
the interval indices p. The transfer term has a strength ! h2/2tn~2
Let us now cut the system at a point xo that we choose as the end of interval i-(figure 3).

Figure 3

We want to express the Green function G of the entire system in terms of the Green
functions g and of respectively the right and left parts, and of the transfer terms between
these two parts. The (normalized) propagator of the right part gppr(pand p > i 1) is the
solution of

C (OJ~,,,,- hPP,,)g p , , p ,= 6 P P <

(12)

with

hpp<#
= Hppfj

=o

if p and p 3 i
if p or p < i

+1
+ 1.

g p p ris zero if either of the two indices p and p belongs to the left part. A similar definition
holds for the left part propagator (with p , p < i).
The coupling term is provided by ( H i ,i +
Hi+l,i ) : as already mentioned, this coupling
is exactly a nearest neighbour transfer (such a type of coupling was used in I : in the discrete
problem, this is only an approximation, as the real transfer may have a longer range).

t Note that if V ( x )has a discontinuity at some point x,,, this point must be taken as the origin of
one of the intervals.

L16

2602

C. Caroli, R. Combescot, D.Lederer, P. Nozieres and I ) . Saint-James

Proceeding as in I, and setting T = - h2/21m2.we obtain

forl<iandk>i+l

and particularly

with D = 1 - T2$jl,gl+ 1, ,+ 1.
When one goes to the continuous limit E -+0, 7 - 35, Cr") must be finite. Consequently we have to study in more detail the behaviour of g and g"when E -+ 0
For that purpose, we introduce a more general propagator: g , ( w n), which is the Green
function of the semi-infinite medium p 2 1 (ie where a cut has been made between intervals
1 - 1 and 1), g,(m, n) is, similarly, the propagator of the semi-infinite medium p < 1 (cut
between 1 and 1 1).
Let us now cut the system between intervals 1 and 1 + 1 (figure 4). Using the same method

Figure 4

that led to equation (13), we express the right-hand side quantity gl (21) gl in terms of
the propagators of the two sides of the cut: gl+ for the right side, gp for the left one, which
simply consists of the isolated 2th interval.
SF = O

1
+ 2T -

(14)

We obtain

which can be rewritten as

We will now prove, using equation (16) that when E 4 0 , the behaviour of g, is of the following form :

'i +

g1 = T 1

+0(3)}

A direct calculation of the tunnelling current: 11

2603

where yr and 6, have finite limits y(x). 6(x) when E -+ 0. Indeed, when equation (17) is inserted
into equation (16), the T ( E-') terms cancel and we obtain
T { - piI

+ +:- 6,))= 0 - 6 - q E Y I + + E26,+ +

(18)
When E -+ 0, y I + - y r --f E dy(x)/dx. Identifying the zeroth-order terms in equation (18),
and going to the E = 0 limit, we obtain the equation of definition of the,continuous function y(x)
0(3).

A more explicit expression for y(xo)-which is connected with the propagator in the semiinfinite medium x > xo-will be given later?. In exactly the same way, we obtain for g I

and lim ij,

v(x), where y(x) is the solution of

E'O

Inserting these results in equation (13), we obtain

G(xo, xo), a propagator of the entire system, is now expressed in terms of the two functions
y(x0), 7(xo),each of which is directly related to the Green function of one of the subparts.

With the help of equation (20), we can also calculate

G(xo-, xO+)= lim G$t)i+l= G(xo-, xo+),
E'O

As it should be, the propagators of the entire system are continuous across the cut.
Finally, and in order to be able to express G(x, x') for x, x' f xo, we need to study the
behavior of gi(ir) and gi('jk) in the E = 0 limit. This is done in the Appendix.
In particular, it is found that$
gi(il)

+ - exp
E-+O

and in the same way

s"

y(t)dt

(24)

xi

(25)
Making use of equations (24), (25) and (13), we obtain, for the full propagator G(x,, x2)
connecting two points belonging to different subparts (xl < xo < x2)

1- The boundary conditions to be applied on y and Ij are discussed in 3. Note that equations (19)
and (21) are the conventional Riccati equations associated with the Schrodinger equations.
$ Note that in equation (24) g i gi(ii) is the limit of gi(il) for 1 + i,' which will be of help when we
want to calculate y , (ie gi)explicitly for a given shape of the potential.

2604

C . Caroli, R. Combescot, D.Lederer, P. Nozieres and D.Sairit-James

Therefore the use of the above limiting process enables us to express all the propagators
of the entire system in terms of quantities (9. S; y and I)
which describe its separate subparts.
without any ambiguity. g and 5 are ordinary Green functions for semi-infinite media.
y and .i; are solutions of the nonlinear differential equations (19) and (21).
Since nonlinear equations are in general rather difficult to solve, we would like to have
some alternative simpler expression of y and 7 . This can be obtained in the following way :
let us call Y,(x) the eigenfunction of the right-hand semi-infinite medium x > x, with
energy E,. By definition Y,(x,) = 0, and
(28)
On the other hand. y has been initially defined from g,(ii) (equation (17)). When we go to
the continuous limit E -+ 0,
gl" (ii)

= g(x, + E , xo + E ) 2.

2m~

ti2 { 1 + E Y ( X O ) ) .

(29)

There may seem to be a contradiction between equations (28) and (29): since Y,(xo) = 0,
we can write Y z ( x o E ) N EY,(O), and from equation (23), we then expect g(x, E , x , E )
to be of order E', and not E . It is shown in the Appendix that, for reasons of convergence
of the cx sum at high energy, one must first perform the M sum in equation (28) before expanding the Yz around x , = x .One then checks that the leading term in g(xo E, xo E )
is effectively equal to - 21n~,h9. whatever the potential V ( x ) ,and that

A similar definition holds for .i;. y and are therefore determined as soon as g and @are
known. We thus see that the properties of the entire system are completely expressible in
terms of those of its two subparts.
2.2 Formal expression of the current
In the continuous representation, the current density at point xo is given (for a single
spin direction) by

where we use Keldysh's definition of G+ :

G+(xt,x't') = i (Y'(x't')''(xt)).

(32)
As in Q 2.1, we transform the differential definition (31) of ( J ) into a difference relation.
The current at a point x , lying between 'sites' 0 and 1 is equal to

eh { G;(')(x, E, x,) - G ~ ( " ( x , ,xo E ) ) d o

E
2n
2m
(33)
eT d o
h 2n ( G o - G I )
where, as above, T = - h2/2m E' and Gip, = E Gp"'.
As expected, the expression of ( J ) is formally identical to what was obtained in I for
(J)

=-

--J-

2605

A direct calculation of the tunnellirig current: 11

the discrete representation. Note that the cutting point x may be chosen anywhere in the
medium. However, since we want to compute the response to a finite bias, it is more convenient in practice to take x inside the insulator or at one of its edges.
We are left with the problem of expressing G,: and G;, in terms of the right-hand and
left-hand side propagators in an out of equilibrium system. As in I this is done in the frame
of Keldysh's extended perturbation theory (for more detail about this method see Keldysh
(1965) and I). The perturbation is provided by the transfer coupling between the two
sides of the cut-which have different chemical potential-and we calculate the current
to all orders in that coupling. Following Keldysh. we introduce Green functions and
self-energy matrices :

(34)
(where p and q are interval indices) and the advanced and retarded functions

C'

CC

+ c- = -

(CC

+ E+).

The causal and anticausal functions Gc and Gc, as well as G" and G'. are related to the dynamical properties of the system, while G+ and G- describe the occupation of respectively
the hole and particle states.
Since the one-body coupling is restricted to a transfer between intervals 0 and 1, gpq
takes the simple form (see Appendix of I) :

With these notations, the Dyson equation reads

Gpq

= Zpq

+1
i p l C,m
lm

(37)

hmq.

8 is the zero-order

Green matrix, that is, it describes the uncoupled right and left part of
the cut.
All the expressions that have been obtained in 6 2.1 for the equilibrium Green function
are transformed into matrix equations. After some simple but tedious algebra, we obtain

Since the isolated right and left semi-infinite media are separately at equilibrium,
Gll are directly obtained from the results of 9 2.1. For instance (see I)

goo
= 2i

!m

goo

2i Im
=0

goo

for o
for CO
for w
for o

io0
and

> pL
< pL
> pL
> pL

where pL is the chemical potential of the left electrode. Similar relations (with

(39)

Boo

-+ gll

2606

C . Caroli, R. Combescot, D.Lederer, P. Nozieres and D.Saint-James

and ,uL + PUR) hold for GI Going to the

obtain, for both spin directions

E =

0 limit, and using equations (17) and (20), we

- PL)]

(40)
where 0 is the ordinary step function, and the right and left y functions are defined by
equation (30).
One easily checks, with the help of equations (19) and (21) that
-

-i

- FR) - @ b R

d Imy(x) ImF(x)} = O
dx Iy(x) + Xx)
i.e. that expression (40)for the current is effectively independent of the position of the cutting
point xo.
If, for instance, we call p the chemical potential of the right electrode, and if the junction
is biased at potential V(yL = p eV > p), the current reads

l2

Equation (40) provides an exact expression of the current, in terms of the properties
of two isolated right and left semi-infinite media. As was already emphasized in Q 2.1. and
since the current is conserved along the x axis, the cutting point xo can be chosen anywhere
in the system. If we place it for instance at the M-I contact, we see from equation (30)
that y(xo),which is related to the properties of the I-M subsystem, is exponentially small.
The exponential dependence of the current in the insulator thickness, which appears
usually via a barrier transmission coefficient, is therefore included, in our formalism, in
y. or p, or in both, depending on whether xo is chosen to lie at one of the barrier4ectrode
contacts, or inside the barrier. As in I, since y and jj are functions of o,this transmission
coefficient is energy dependent.
Finally, it is important to note that, contrary to what was deduced from the transferHamiltonian type of approximations, the properties of the electrodes do not appear in
the current via the volume density of states of the isolated M and M. They come into
play by means of y functions: these are related to double derivatives of the propagators
of the isolated electrodes at the contact surfaces and cannot therefore be expressed directly
in terms of densities of states.
As it stands, the result (40) does not include many-body effects. Indeed, it may seem
worthless to build such an involved formalism in order to obtain the well known result of
elementary one-electron theories. Actually, the interest of our approach is that it can be
generalized to include many-body effects without any conceptual difficulty, in contrast to
the usual methods. The expression (40),being explicitly energy dependent, includes retardation effects, and is perfectly fit to describe inelastic phenomena. This will be studied in a
separate paper, where we shall show that many-body effects appear through a renormalization of g and y.

3. The current through a square barrier

In order to make our results clearer, we apply them to the oversimplified model of the
free-electron and square-barrier model. At zero bias, the potential profile is shown on
figure 5. We choose to cut the system at the point of symmetry x = 0. Clearly, we then have
y,(O) = y,(O).
For a finite bias, the potential profile becomes that shown by the heavy
line of figure 6. The height and shape of the barrier are modified by the bias, an effect which
gives rise to the so-called background current. Here we shall neglect this effect and we
shall assume that the height of the barrier remains equal to Vo in the presence of the bias V.

A direct calculation of the tunnelling current: 11

2607

Figure 5

The bias then acts as a mere shift of the energy scale on one side, and we may write

Y m=

7w+

(42)

e"(0).

Strictly speaking, this relation would be exact if the potential profile in the barrier was that
shown by the broken line of figure 6. To the extent that we neglect the background current,

___---A

-0

I
1
_ _ _ _ _ -1
______
0

Figure 6

the shape of the barrier is irrelevant and equation (42) is valid. This approximation will
be correct if the bias eVis much smaller than the barrier height Vo.
We are thus left with the problem of calculating yw(0) on one side of the cut, that is of
solving

x>a
=w-Vo

x < a.

(43)

The general solution of this equation is

with

Moreover y must be continuous at x = a. We need one more boundary condition in order

to determine the two constants b, and b Z .We find it at once by noting that y(xo)determines
the propagator of the semi-infinite medium x > xo, and thus depends only on the potential
for x > xo. In particular, for x > a, y(x) is the same as for an infinite medium, with no
potential barrier : in that case y is independent of x,and equation (43) implies
y,(x)

= (-C)1'2

x>a

2608
(ie b ,

C . Caroli, R. Combescot, D.Lederer, P. Nozieres arid D.Sairit-James

=

z1.i The continuity condition at x

=a

determines b,

(Vo - 0 ) 1 2 t h{a(po - 0)12

+ bz} =

(-6)ll2

(44)

which is sufficient to determine y(0)

~ ( 0=
) (Po - 0) 2th bz
0)1,2

= (V,

(Po - 0) 2th {a(V, - 5) 2}

- (-6)l
( - 0 ) / 2 t h {u(Vo- o?)1/2} - (Po - ~ 5 ) ~ ~

(45)

Neglecting for simplicity the applied bias eV with respect to the chemical potential p of
the right electrode (rr 10 electron volts), that is setting y,(Oj = ym(0),we obtain for the current

In the usual tunnelling situation, 2a {2m(V0 - o)/h2} % 1 (i.e. the transmission coefficient of a plane wave with wave vector k (2mp/h2)li2is small). Therefore, to lowest
order, the final expression for ( J ) takes a very simple form

Therefore, as expected, the current varies exponentially with the barrier thickness.
4. Conclusion

In this paper, we have been able to extend formally the method of I to obtain an exact
expression for the tunnelling current. This expression is valid whatever the precise shape
of the one-electron potential in the electrodes. This extension has a conceptual advantage
over the discrete method of I : in I we had to make use of pseudo-Wannier localized
functions, which are not known precisely in the vicinity of the I-M and I-M contacts, and
which are not a convenient representation when the periodic potential becomes small.
These problems disappear completely in the continuous representation, where the
calculation of the current reduces to that of the two functions y and B. Many-body effects
can be included in this formalism as well as in the discrete one: actually, this is the main
advantage of the present approach, a feature which will be exploited in another publication.
Appendix
We want to study the behavior of the semi-infinite media propagators g,(il) and gi(jk).
Let us first recall the definition of gi(jk) ( j , k > i): gi(jk) is the propagator of an electron
from interval j to interval k, in the semi-infinite medium p 3 i (i.e. the one-dimensional
space has been cut between intervals i - 1 and i).
Let us first consider the behaviour of gl(i/).Since we are dealing with a one dimensional
system, all the paths going from i to 1 must go at least once through interval (1 - 1)(figure 7).
Let us singularize on each path (P) the last crossing of the (1 - 1) interval. (P) is thus cut
into two parts: (Pl)is any path starting from i and ending at (1 - 1) without ever going to
the left of i, i.e. it is one of the paths contributing to gii. 1 - 1). In the same way, (P2).which
never goes to the left of 1, is one of the paths contributing to g l ( l l ) , Therefore we can write
g , ( 4 = gXi, I - 1) Tg,(ll)

(All

+ Equation (43) can be extended to the range x < 0: quite generally. y(x)determines the propagator
for x > X. When x < - U , yw(x) =
th { x ( - - c ~ ) ~ b , } : b, is not infinite. in contrast to b,.
since in that case the propagators feel the effect of the insulating barrier.
We note t i a t for an arbitrary potential V ( x ) going to a given limit V , when x + x. one has
= /(V. - 6)12,
v

2609

A direct calculation of the turtrielling current: IZ

Figure 7

We see in equation (A2) that gi(il) is a continuous function of index i. Moreover. gi(ii) is
the limit of gi(il) for 1 -+ i, which will be of help where we want to calculate y (i.e. gi(ii))
explicitly for a given shape of the potential.
Going to the E = 0 limit, we obtain
1

gi(il)6yo
7exp

{I

(A3)

y ( t ) dt.

Let us now consider the propagator ydjk) ( j ,k 2 i l), with, for instance, j < k. The
i can be
set of paths going from j to k without going out of the semi-infinite medium, p
separated into two groups :
(i) The paths (P) which never go to the left of interval i 1. They contribute to gi+ ,(jk).
(ii) The paths (P') which go to the left of i 1 (ie to interval i). Making the first and last
i
1 -+ i and i -+ i 1 transfers appear explicitly in the contribution of these paths to the
propagator, we obtain

gAjk) = Si+ , ( j k ) + gi+ i(j,i + 1) Tgi(ii) Tgi+i(i + 1, k).

(A41
Let us now choosej and k to be both in the vicinity of i, so that we can expand the exponential
term in equation (A3). Then

and equation (A4) reads

Setting j

+ p (<k), we obtain, using equations (A5) and (A6)

If k < j , a similar operation leads to

gi(j, i

+ 4)

4+1
T

__

so that, f o r j and k not too far from i ( q ( j - i) and ~ y ( k- 1) < 1)

gi(j, k ) N { min(j: k ) - i

+ l}-.T1

('47)

We can now deduce from equation (A7) the behaviour of g(x, x') = lim gF'(jk) for small
E-+0

2610

C. Caroli, R. Combescot, D.Lederer, P. Nozieres arid D.Suirit-James

but finite x - xo and x - xo. Setting x - xo

=(j -

i) E and x - xo = (k - i)

g i j , k ) 2: - {min(x - xo, x - xo)

and finally

E, we

+ E} 2h2m ~

obtain

(A8)

-~

2m .
g(x, x)rr - h min (x - xo, x- xo).

(A9)

Note that equation (A9) is but the first term of the expansion of g(x,x) in powers of
(.U - xo) and (x - xo).that is it is valid only when x and x are close to the cutting point xo.
On the other hand, in the continuous representation, g(x, x) can be written as

where the Y, are the eigenstates of the semi-infinite system x > xo, with energy

Y,(x,) = 0.
From equations (A101 and ( A l l ) one would at first sight infer that, when x
x - xo are both small. g;s, x) behaves as (x - xo) (x - xo). This result is in fact not true,
and the behaviour of g in this case is given by equation (A9). This paradox stems from the
fact that, if the wave functions in (A10) are expanded around xo, one obtains the sum
C, { Y h ( x oYL(xo)}/(w
)
- E,), which diverges at high energy: this is obvious for instance in
the case of a free-electron semi-infinite medium, where Y g ( x o )= k, and E , = h2k212m,and
remains true in the presence of any one-electron potential. Therefore, one has to be somewhat cautious in studying the limit of expression (A10) for small (x - xo) and (x - xo),
Let us now consider this expression for finite x and x - xo = y -+ 0. We can write

since the sum which appears in equation (A12) is now convergent-this

immediately in the free electron case, where it takes the form

can be checked

k sin kx
h2k2/2m

O n the other hand, we obtain from equation (A2)

6

+ E, x)= y(x)g(x, + E, x).

Going to the x = xo limit, and noticing that lim g(x, + E: x)= ~ / T E
-q(xo

ax

x + xg

or finally
y(xo) = lim

lim

x,+xo+ x+xo+

ti2 a a
--gw(x,x).
2m axc?x

- -

References
CAROLI.
C.. COMBESCOT.
R . , NOZIERES,
P.. and SAINT-JAMES.
D.. 1971. J . Phys. C : Solid St. Phys..
4.916-29.
KELDYSH.L. V.. 1965. Sot.. Phys.-JETP, 20, 1018-26.