(OJO) - A Stationary Schrödinger-Poisson System Arising From Modelling of Electronic Devices PDF

Forum Math.
2 (1990), 489-510
Forum
Mathematicum
de Gruyter 1990
A Stationary Schrdinger-Poisson System Arising from

the Modelling of Electronic Devices
Francis Nier
(Communicated by Pierre-Arnaud Raviart)
Abstract. This paper is devoted to the study of a Schrdinger-Poisson System in a bounded onedimensional domain. These equations describe the confmement of electrons in the quantum
well of a heterostructure electronic de vice. Existence and uniqueness of a solution are proved
for such a System. The paper ends with an introduction to numerical methods for solving this
System.
1980 Mathematics Subject Classification (1985 Revision): 35J05, 35J10, 35J55, 82A55.
Introduction
A heterojunction ([!]) is a perfect plane junction between two semi-conductor

crystals of different electronic structures. Because of this difference, a potential well
appears near the interface which confines the electrons. The model which we present
in this paper has been proposed (with various modifications) by several authors ([l 6],
[15], [4]). We assume that the problem is translationally invariant parallel to the
heterojunction interface. Thus, it reduces to a one-dimensional problem posed in a
bounded domain [0, L], where 0 and L are the boundaries of the device.
The equations describe in a self-consistent way the equilibrium between the
confining potential and the repulsive interaction of electrons. At the point in [0, L]
the potential (here "potential" means "potential energy" for electrons), is split in two
terms: V0(x) + V(x). The first term V0 is a given function of and contains the
electronic characteristics of the materials, the positive background Charge and
possibly the applied voltage. The second term Fis determined by the electron density
n (x) via the Poisson equation t
(o.i)
- T ( * ) = -(*)
in
(o,L)
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490
F. Nier
with boundary conditions
(0.2)
F(0) = 0,
F(L) = 0.
In (0.1), the constant q is the elementary electric Charge and the permittivity of the
material.
The density n(x) depends on the repartition of the electrons in a discrete set of
quantized energy levels, (,)*= i ... These levels are the eigenvalues of the stationary
Schr dinger equation
(0-3)
- ^ ^ + (K0 + V)yt =
(0.4)
V(0)
= 0,
Vj (L)
= 0.
The efFective mass of electrons in the crystal is m and denotes the Planck constant.
The eigenfunction \pi is supposed to be normalized by
(0.5)
To each eigenvalue ef of equation (0.3), also called energy level, is associated an
occupation factor nt. This occupation factor is equal to the number of electrons in the
state i at thermodynamical equilibrium. Its expression is derived from statistical
physics ([1], [5]) and is, for a given temperature ,
(0.6)
^^
where kB is the Boltzmann constant and SF the Fermi level. The model usually neglects
the effect of the highest energy levels which are hardly occupied by electrons because
of the exponential decay of the occupation factor with respect to the energy.
Therefore, we introduce the number N of levels taken into account s a parameter of
the model which is infinite when describing the whole spectrum. The total density of
electrons at a point is the combination of the total density of each state nh weighted
by the probability |() 2 of presence at point of an electron in the state i. This
leads to
(0.7)
2
(*)= i
,,
=l
The Fermi level eF, which is an unknown in this problem, is determined by the
equation which ensures the neutrality of the total electric Charge. In heterojunctions
the positive Charge is localized in a zone with length L+, which is called in semiconductor physics the doped zone, and its density n+ is a specific value of the device.
Then the total positive Charge is L+. n+ and the electric neutrality reads
L
f n(x)dx = L+n+.
A Stationary Schrdinger-Poisson System
491
Because of the normalization of the eigenfunctions this can be written with (0.7)
(0.8)
i=l
i = + +
For the simplicity of the mathematical analysis, the description of the background
positive Charge is contained in the potential V0 s a data of the problem and one
remarks the additional equality
The quantities involved in this problem are lengths, energies and densities.
Therefore we introduce the following scaling units: the length of the device L, the
thermal energy kBT and the density n+. With these units we get the following
dimensionless variables and functions
- lengths:
X LJ
Lt _j_ LJ
Mi _j_
- energies:
V(x) = (kBTYl V(xY V0(x) = (kBTYl V0(x)
f = (kB TY 1 ef , = (kB T)' 1 SF
- normalized eigenfunctions:
- densities:
n(x) = (n+Yln(x), n{ = (Ln+Y1^.
With this scaling the Schrdinger equation comes out in the form
(0.10)
tpf(0) = 0, v5 f (l) = 0,
where the length Ith is the scaled thermal wavelength, given by

1F
The Poisson equation becomes

(0.11)
-Jgl
(0.12)
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F. Nier
where ID denotes the scaled Debye length corresponding to the doped zone

r -1
- L!
The scaled occupation factor nt associated to the state /, l < < N, is equal to
l mkBT
Log [l + exp(F ^]
Ln+
T
l mg 2 kBTs
Log [l +exp( F -8 i )].
By introducing the scaled length
=L
T, we can write
mq2
/Z^-l-Ft -e,)
where the function F is defined by
F(w) = Log[l+exp(-w)].
Therefore the scaled density has the following expression
(0.13)
n(X) = ^- F(gt-)\{()\2
a t=i
and the Fermi level is the solution of the equation

(0.14)
( - 8F) =
ft T
The System of equations (0.9)... (0.14), with dimensionless quantities, is further

referred to s the Schr dinger-Poisson problem. The integer N is fixed and can be
infinite when the whole spectrum of the Schr dinger equation is taken into account.
The given potential F0 is assumed to belong to L (0,1). We note that the function F
in D = < u e C/\ Im(w) l < > and satisfies for u e D,

is analytic in the complex domain
4J
Re(w) > MO,
(0.15)
|F( M )|<2exp[-Re(M)]
dF
' * <2exp[-Re(w)].
Moreover, .F is a positive decreasing function on the real line with

F(w) -+ + oo when u ~> oo
and
493
F() - 0 when u -> + oo .

These properties of the function F are the only ones that we need in our analysis.
Especially, they ensure the existence and uniqueness of the Fermi level SF s a solution
of equation (0.14): The first member of this equation is obviously a continuous
decreasing function which takes all positive real values when varies.
For simplicity, we will drop the notation ~ used for the scaled quantities which
appear in the Schrdinger-Poisson System. Since we usually consider real-valued
functions, the Sobolev spaces L p (0,l; IR) and Wm'p(0,l; IR) are actually denoted by
L p (0,l) and FF1"* (0,1). We only precise L* (0,1; C) and fFm'p(0,l; C) in the complex
case.
Our main concern in this paper is the mathematical analysis of the SchrdingerPoisson System. In Section l, we use the Schauder fixed point theorem to prove
existence of Solutions for this problem. Section 2 is concerned with a non-local
monotony property of the electron density with respect to the potential V.
Consequences of this property are first the uniqueness of the solution, and secondly
the convexity of a functional, derived from thermodynamical considerations, which
takes its minimum value at the solution of the Schrdinger-Poisson System. The last
part (Section 3) is devoted to the numerical approximation of the solution. First, we
prove the convergence of the solution of the model with finite N, towards the solution
of the model with N = oo, s N -> oo. We end with a brief presentation of algorithms
used in numerical computations.
l Existence for the Schrdinger-Poisson System
In this Section, the number Nof eigenvalues of the Schrdinger equation involved
in the System (0.9) . . . (0.14) is fixed. To each potential Fin L (0,1) is associated the
electron density n(V) derived from eigenstates of the Schrdinger equation via
relations (0.13) and (0.14). A potential denoted by S(V) corresponds to this Charge
density by solving the Poisson equation (0.11). Next we prove existence of Solutions
of the whole Schrdinger-Poisson System by applying the Schauder fixed point
theorem to the mapping 5 s it is done in [7].
Before developing these arguments and s a first step in this analysis, it is natural to
look at the stationary Schrdinger equation for a given potential V in L 00 (0,1).
1.1 The stationary Schrdinger equation
This part recalls some classical results while going into details and introducing
notations. Here we are interested in the eigenvalue problem for the operator H (V)
definedinL 2 (0,l)by
where
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F. Nier
H =-2
The potentials F0 and V are supposed to be real functions which belong to L (0,1)
and the domains of these operators are the same:
D(H(V)) = D(H0) = H2 (0,1) n H (0,1).
For this operator H (V), the theory of self-adjoint Sturm-Liouville operators
([8], [13]) applies. The space L2(0,1) admits an orthonormal basis (t/\-)i=i...oo of
real-valued eigenfunctions of the operator H (V) and each eigenvalue is real and
simple. In the sequel, the real number e f (F) is the /-th eigenvalue of the operator
H (V) and { (F) denotes the corresponding normalized eigenfunction defined up to a
sign. At the moment, we don't have to precise the sign of \pt(F) since it appears only
via its modulus in the equations.
The regularity of the eigenvalues ef (F) with respect to the potential is a well known
problem of inverse spectral theory ([13]) when the potential Fis taken in the space
L2(0,1). In this framework, the mapping e f ( ) : L2(0,1) - IRis proved to be a real
analytic function of the potential whose gradient is given by
(1.1)
f|(F) = |'
As a consequence, this gradient |ip f (-)| 2 : L 2 (0,l) -> L2(0,1) is also a real analytic
function of the potential V. Moreover, concerning the analytic continuation in a
complex domain, we know ([13]) that, for every real valued potential VE L2(0,1),
there exists a neighborhood t/of K in L 2 (0,1; C), where all the eigenvalues st extend
analytically. This neighborhood U is defined uniformly with respect to the
eigenvalues 5 and the gradients are still given by (1.1).
The continuity of the imbeddings L00(0,1) -> L2(0,1) and L2(0,1) - L 1 (0,1)
yields the following result
Proposition 1.1 For any fixed integer i, the mapping
|(): KeL(0,l) ->
and its derivative
are two real analytic functions. Moreover, for any given real potential V, there exists a
neighborhood U (V} cz L (0,1; C), where the eigenvalues , are analytic functions with
derivatives still given by (1.1).
Indeed, this proposition just replaces the scalar product and the hilbertian structure
of the space L 2 (0,1) by the duality between L 00 (0,1) and L 1 (0,1).
495
Because of the normalization of the wave function
we have
L1
Let F be a real potential which belongs to L00(0,1). If V is taken in the complex

neighborhood U( F), defined s in Proposition 1.1, then the previous equality leads to
the estimate
which is uniform with respect to i. We notice that this result holds for any pair of
Potentials, F and F', when they are taken in the real space L00(0,1). In this case,
estimate (l .2) is also given by a much simpler analysis based on the min-max principle
for self-adjoint operators ([3]). By taking V = F0, this implies the following
asymptotic behaviour of the eigenvalues sequence e^F), = l ... oo,
which is also given in [13].
Next we precise the derivative of the mapping
FeL(0,l) -> Iv^F^eL^O,!)
which we will need further when differentiating the electron density with respect to
the potential. For this, let FeL(0,l) be a fixed potential and FeL(0,l) a
direction for Computing the directional derivative. For any complex number ,h()
denotes the operator:
h() = H(V + A V) =
+ (Vo + K) + * V.
Lemma 1.1 Let i denote a fixed integer. There exist a positive number R > 0 and a
unique pair ( , ) of analytic functions
s:e{zeC/\z\<R} -* e ( ) e C
and
ip:e{zeC/\z\<R}
-+
v()eL
(09l;C)
such that ( ) is a simple eigenvalue ofthe operator h() and\p() the corresponding
normalized eigenfunction, which both satisfy
with
(1.4)
496
F. Nier
Moreover, we have
Proof. This local regularity result for eigenfunctions is a consequence of the

perturbation theory of linear operators ([14], [10]). The family (A(/0)> eC,
satisfies the properties:
(i) For each complex /?, h() is a closed operator with the domain D(HQ)
independent of .
(ii) For each vector
e D(/f0), h() -
is an analytic function of .
(iii) If is real then the operator h() is self-adjoint.

With these three conditions and because ef ( F) is a simple eigenvalue isolated from the
rest of the spectrum of H(V) = A(0), the Kato-Rellich theorem ([14], [10]) applies
and states the existence and uniqueness of the locally defined pair ( , ) of analytic
functions of (\ \ < R). Thanks to the uniquenes, one can identify, for e IR and
\\ < R, ( ) with e f (F+ A V) and \p() with ( +
V\ while noticing that
condition (1.4) specifies (at least locally) the sign of the eigenfunction \pi(V+ A V}.
Then equality (1.1) yields
For simplicity, we introduce the following notations
= (0),
For
0, the function tp(/J) e L 2 (0,1) is an eigenfunction of h() and this implies
the equality
By taking the limit of these expressions when -* 0 we get, since A(0) is a closed
operator,
1
e/>(A(0)) = H2 (0,1)0^(0, 1)
and
(1.6)
A Stationary Schr dinger-Poisson System
497
The derivative (0) = 1 is obtained via its components on the orthonormal basis
d
in L 2 (0,1) of eigenfunctions of the operator A(0) = H (V) : (ipj(VJ),j = l . . . oo. For
this we take the scalar product of equality (1.6) with each vector v^(F), j ,
(x)dx =
The component oft/; 1 with respect to the direction t/;f(F) is proved to be equal to zero
by differentiating the normalization condition
As a remark, taking the scalar product of (1.6) with the vector gives again the
ds
expression of the derivative (0). G
d
Since the two functions -> ipi(V+ AV) and -> ( ) can be identified locally
for on the real axis, we have immediately the derivative with respect to V of the
analytic function |tM')l 2 : (0,1) -> L1^,!).
Proposition 1.2 Lei Vbelong toL(0,l). The derivative -~- (V) at thepoint Visa
mapping: FeL(0,l)
oV
(1.7)
j= l
From the physical point of view, the expressions (1.1) and (1.5) are in fact the basic
formulas of the first order perturbation theory developed in quantum mechanics.
Here we have just specified the spaces in which the mappings are defined so that we
can use further the classical tools of functional analysis.
1.2 Existence for the Schr dinger-Poisson System
Now, we consider the whole coupled Schr dinger-Poisson System (0.9) . . . (0.14)
and we establish in this section the following result
Theorem 1.1 There exists a solution in L00^,!) of the Schr dinger-Poisson system.
498
F. Nier
In the previous section, we have defined the functions V -+ e f (F), i = l ... oo. Then,
by taking Neigenvalues, we know that equation (0.14) determines uniquely the Fermi
level referred to s 6F(F), thanks to the properties of the function F. Thus we can
define the density s a function of the potential
:FeL(0,l) ->
n(V)eLl(Q9l)
n(V)(x) = & J;
F(si(V)-sF(V))\ipi(V)(x)\2.
by
(1.8)
Definition 1.1 We define the map S: L (0,1) -> L (0,1) so that S(F) is the solution
of the Poisson equation
_ ;2
(\
Q^
\JL .yJ
Ajp
(1.10)
S(F)(0) = i
Indeed, a solution of the System (0.9)... (0.14) is a fixed point of the mapping S. We
demonstrate the existence of such a solution by proving that the Schauder fixed point
theorem ([9]) applies. Equations (0.13) and (0.14) yield the equalities
12 |U
"H
5(F)
dx2
Therefore we introduce the set K defined s the closure in L00(0,1) of the convex
subset
d2
V
dx2
F(0)=
D
Thanks to the boundary conditions (1.10), the Poincare inequality gives the uniform
boundedness of the norm ||5(K) 11^2,1. Thus, the compactness of the imbedding
FF2'1 (0,1) c L00(0,1) leads to the following result
Proposition 1.3 The set K is a compact convex subset in L (0,1) such that S(K) c: K.
The last ingredient in order to use the Schauder fixed point theorem is the
continuity of the mapping 5 which is an immediate consequence of the continuity of
the density with respect to the potential. Because we already know that 8 f (F) and
|t/>i(F)|2 are analytic functions of the potential, this continuity relies only on the
regularity of the Fermi level 6F(F). Indeed we have much more regularity for the
Fermi level:
Proposition 1.4 The mapping BF : L00(0,1) -> R is a real analytic function of the
potential and its derivative is given by
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; denotes the negative real number

(1.12)
a,(K) =
Proof. Let J7(F) c L (0,1; C) be a bounded complex neighborhood of Fin which all
the eigenvalues , are analytic and satisfy
VK'etf(F),
where the constant C depends only on F and on the diameter of U (V}. Such a
neighborhood can be found thanks to the estimates (1.3) and (1.4) and because the
domain of analytic extension of the eigenvalues ef can be chosen uniformly with
respect to the integer i (Proposition 1.1).
Next, let W denote the complex domain
W=\zeC/\z-sF(V)\< ~
l
o
We consider the function C~ defined in W U (V) by
5}
The analyticity of F in the domain D = < u e C/\ Im (M) | < > ensures that each term
of the sum which defines C~ is an analytic function with respect to
(z, Vf)eW* U (V). Moreover, the exponential decay of F( ) when Re(w) -> + oo
given by (0.15) associated with (1.14) yields the normal convergence of the series for
N = oo. In this case, C ~ is the uniform limit of a sequence of analytic functions and
therefore is analytic in W U (V} ([13], [12]) s well s for a finite N. At the point
(eF, F), we have
C - (eF9 F) = F(*t(V) ~ *F) =
and
8C~
8F
dF
because the eigenvalues ;(F) are real and -r is negative on the real line.

500
F. Nier
Then, the implicit function theorem ([13], [12]) applies and yields the analyticity
of the mapping V -* F(V) in the domain of real potentials. Using the notation
(1.12), the derivative of SF with respect to V is then given by
,( ' =1
From this result concerning the Fermi level eF, we get the analyticity with respect to
the potential of each term of the sum which defines the density in (l .8). Therefore the
mapping n : L (0,1) -> L1 (0,1), defined for a finite number N of eigenvalues, is real
analytic. In the case N = oo, the same argument of normal convergence s in the
previous demonstration applies this time for L1-valued series, thanks to the
normalization of the eigenfunctions. Thus the mapping n is also analytic in this case.
Since the mapping S is the composition of n with a bounded linear operator, given by
solving the Poisson equation (1.9), S is also a real analytic function of the potential.
Proposition 1.5 Themappings n : L 00 (0,1) -> L1 (0,1) and S: L(0,l) -> L>(Q,l)are
real analytic functions.
The mapping S: L00(0,1) -> L00(0,1) is continuous and sends L00(0,1) to the
compact convex subset K. Then the Schauder fixed point theorem applies and this
ends the proof of Theorem 1.1.
Remark 1.1 This analysis actually needs much less regularity than we have for the
mapping S: we only used continuity. Therefore, it can be extended to more involved
models which describe heterojunctions. As an example, Theorem 1.1 is still valid if
the ion density is a nonlinear continuous function of the potential. Such a model is
proposed in [15] and takes into account the effects of the potential on the ionization
of atoms.
2 Monotony for the density n (V) and applications:

Uniqueness and equivalence with a minimization problem
2.1 Monotony and uniqueness
The previous analysis proves the analyticity of the density n (V) with respect to the
potential Ftaken in L (0,1). Moreover, using relations (1.1), (l .7) and (1.11), we are
able to compute the derivative of the density with respect to the potential. This leads
to a monotony property of the density which yields uniqueness for the Schr dingerPoisson system.
501
Proposition 2.1 Lei V and A V be in L (0,1); we have

(2.1)
f [n(V+ A V)- w(K)](jc) V(x)dx < 0.
Proof. By Proposition 1.5 we know that the density is a real-analytic function of the
Potential. Let us prove that
from which (2.1) follows at once. The derivative of the density is the sum of two terms
where
and
dn
1,
= F(e,-eF
Let Fe L10 (0,1) denote a fixed potential and Fe L 00 (0,1) be the direction along
p
^ P.
oV
oV
which we differentiate. Replacing -^ and 7 by their expressions (1.11) and (1.1)

gives for the first term
U*
where the real number af is defined by (1.12). This is an antisymmetric expression

which can be written
Since the real numbers af are negative, we have the estimate

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F. Nier
![(), H
WJKW
= ( ,) *
\j=l
l<i<j<N
< 0.
*i*j (IIP,
|_0
For the second term of the derivative of the density, the relation (1.7) yields
U=i i - j L o
C oo
= J*(fi, - eF) <

i=i
+2
2
fi
f ^ Vipwjdx
\ViVj
, EJ
Thus we have
l
=2
+2
-AV\(x)AV(x)dx
:
?sw
N<j<oo
Since F is a positive decreasing function, this yields the estimate
which ends the proof.
Remark 2.1 The density n(V) is the electron density at equilibrium in the given
Potential V. If the increment of potential A V(x) is a "localized" positive function
("localized" means that the support of Fis small compared to the interval [0,1]),
the electron density has to decrease globally in the support of Fso that the estimate
(2.1) is satisfied. Then, this monotony property appears s a mathematical translation
of the tendency of electrons to occupy low potential areas at equilibrium. We notice
that this result strongly relies on the decay of occupation numbers with respect to the
energy, which physically ensures the stability of equilibrium. Such a monotony
property holds for the System coupling stationary drift-diffusion with Poisson
equations ([l 1]). Despite the fact that this latter model, also used for semi-conductor
503
devices, does not take into account quantum mechanics, this inequality retains the
same physical meaning.
We are now able to state
Theorem 2.1 The Schrdinger-Poisson System has a unique solution V which belongs to
L (0,1).
Proof. Let us assume that Vl and F2 are two Solutions of the Schrdinger-Poisson
System. They are both in the compact subset K defined in Section l and satisfy the
Poisson equation
F(0) = F(l) = 0.
Estimate (2.1) applies with V = Vi and
J \n(V2)(x) - n(y1)(x)'](V2(X)
V = V2 - Vl
- V,(x))dx < 0
and gives
After integrating by parts, we obtain the following inequality
- a]1WA so
which implies V2 = FI . D
2.2 The Schrdinger-Poisson System s a minimization problem
In this part, we show that the solution of the whole Schrdinger-Poisson System is
the potential which minimizes an energy functional. Indeed, the physical problem
modelled by the Schrdinger-Poisson System describes the thermodynamical and
electrostatic equilibrium of electrons in a confining potential. Therefore the natural
energy associated with the population of electrons is their free energy. Such a
thermodynamical quantity is derived from the Fermi-Dirac statistics associated with
the initial three-dimensionnal problem, in a similar course of reasoning s that used
for the occupation numbers ([1], [5]). Let us introduce the scaled free energy
: Fe //o1 (0,1) - (V) 6 R defined by:
2 N
= -?
i-1L
Ffe - SF)SF -
J F(u)du .
*-eF
J

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F. Nier
Because of the continuity of the imbedding HQ (0,1) <= L (0,1), this mapping is
also a real-analytic function of the potential V in HQ (0,1). With the previous results,
we can compute its derivative which belongs to H'1 (0,1),
By differentiating (0.14), we obtain
so that the first term vanishes. Moreover, the equality (1.1) which gives the derivatives
3
-1, still applies and leads to the result
(2,2)
(F) =
Now the estimate (2.1) appears s a convexity inequality which states the convexity of
the functional .
As we have seen in Section 1.1, the Schr dinger-Poisson System can be written:
lF(0)=F(l) = 0 '
As a consequence of relation (2.2), this equation is the Euler equation associated with
the unconstrained minimization problem ([2], [6])
;2 /2
(2.3)
Inf /(F); /(K) = - ^ M f _ J This function / is real-analytic and convex s the sum of two convex functionals.
Moreover since the first term is a coercive quadratic form in //o (0,1), the second
derivative of / is uniformly coercive which entails existence and uniqueness of the
solution of (2.3).
Theorem 2.2 The minimization problem (2.3) is equivalent to the Schr dinger-Poisson
System and has a unique solution in HQ (0,1).
Remark 2.2 Similar results can be easily obtained for another physical problem where
we assume only the electrostatic equilibrium of electrons without assuming the
thermodynamical equilibrium. This problem is modelled by a simpler Schr dingerPoisson System: In this case, the occupation factors are given numbers nh i = l ... N,
505
independent of the potential V and there is no equation similar to (0.14) for

determining the Fermi level. If the sequence (wf) is decreasing, then the whole analysis
concerning existence, uniqueness and monotony of the density still holds. Moreover,
this problem can be also viewed s a minimization problem (2.3) where the function
is replaced by the function 0 defined by
(*0=
i=l
and we have again
(2.2)
In this case where the free energy becomes meaningless, this quantity 00 is the
characteristie energy and describes the total energy of electrons.
3 Numerical resotution of the Schr dinger-Poisson System

Numerical computations cannot handle an infinite set of eigenvalues and
eigenfunctions. For numerical purpose, one uses a finite (and rather small) number of
energy levels. This is generally admitted to approximate the physically relevant model
which incorporates all the energy levels. In the sequel, we prove that the truncation of
the spectrum results in an error of the order e ~CN2 when the number N of energy levels
tends to infinity. Then we propose algorithms for solving numerically the model using
a finite number N of eigenstates.
3.1 Asymptotic behaviour of the solution when 7V goes to infinity

In this part VN denotes the unique solution of the System (0.9) ... (0.14) for a fixed
number N of eigenstates, possibly infinite. In the same way, the mappings sj and nN
are the one defined in the previous section but for a fixed N.
Theorem 3.1 There exists a positive constant C so that thefollowing estimate holds for
large N
(3-1)
\\K-VN\\L^Ce-^"2N2.
Proof. The map nN: V -> wN(F)satisfiesthemonotonyproperty(3.1).Thenwehave:

j [nN(V)(x) - MK)(*)][F(x) - Ktf
dx <
and consequently
F. Nier
506
Since the difference VN satisfies homogeneous Dirichlet boundary conditions,

we have the estimate
i\ vr N V
II
*,
L2
By combining the above inequalities, we obtain
This leads to
(3.2)
|| VN - % ||LOo < - i
L
- sf) - Ffr - s) |
where we have omitted the argument V^ in the expressions sh s^ and sj.

Next we set
=
Using the asymptotic behaviour of st given by (l .3), there exists a constant C such that
< Ce~*2**2N2
for large N.
Let us prove
(3.3)
lFfe - ei?) - Ffa - e) i = ^ -
By definition, the two real numbers ej? and " are the Solutions of the following
equations
N
r*/_
_oo\
nj
"^ +
and
507

V
J7/
N\ _
^+
Since Fis a positive decreasing function, this implies that sj? is smaller than s* so that,
for every in {l ... N},
This yields identity (3.3). By combining (3.2) and (3.3), we obtain the desired bound
(3.1). D
3.2 A relaxation method

Let us study a classical relaxation method that physicists have already used in
numerical computations ([15]). This algorithm is written
(3.4)
F"+ 1 = (l - ) Vn + coS(Vn)
with the initial data F e K. The parameter belongs to the interval [0,1] and has to
be chosen properly in order to ensure the convergence of the method, s stated in the
following result:
Theorem 3.2 Let V denote the solution of the Schr dinger-Poisson system (0.9) ...
... (0.14). There exists a real number 0 6 ]0,1] so that for every , < < 0, the
sequence (F") defined by (3.4) converges to V with:
d
tic(
L2
and
Proof. With the notation F n+1/2 = S(F"), we have

(3.5)
F n+1 - V = (l - ) (K" - F) + (" +1/2 - F)
and
(3.6)
-(F+1-F)
By multiplying (3.5) by (3.6) and integrating over e [0, 1], we obtain

508
F. Nier
>"'-
_ J7)
ML2
(y- K)
+ 2
" (lsn+1/2
dx(y
F)
+ 2 (l - ) f - ^-2 (F" +1 /2 - F)l[F n - F]i/;c.

The Poisson equation gives
Combining the monotony property (2.1) with the previous equality gives
Therefore, we have
s^'-^L.
_,)= JL (r -
L2
Moreover, an Integration by parts yields

w+1 / 2
_:iLrF
(F w + 1/2_
-F)
L2
Since Vn+ 1/2 and F belong to the bounded subset KofL00 (0,1), and thanks to the
analyticity of the mapping n, there exists a constant C such that
||L2
II
Then, by the Poincare inequality, we have

/+1/2 _
i/JC
L2
<c
As a consequence, we get finally
dx
L2
^-(F"-F)
where
() = l/lBrought to you by | Heinrich Heine Universitt Dsseldorf

509
Note that () satisfies () < l when e ( 0,

The optimal convergence rate depends on the physical parameters Ath, and a
which appear in the dimensionless Schr dinger-Poisson System. Numerical computations show that the convergence rate is very sensitive to the variations of the
Parameter . Especially, for small values of , this relaxation method happens to be
unefficient because of an optimal convergence rate very close to l . This has motivated
the investigation of other algorithms.
3.3 Other algorithms
The formulation of the Schr dinger-Poisson system s a minimization problem
(Section 2.2) provides a wide variety of algorithms which have already been
developed in optimization theory ([2], [6]). As a remark, the relaxation method
studied in the previous part can be considered s a fixed step gradient method.
Actually, the gradient of the function / defined in the space ^(,), provided with
the usual scalar product (u, v) = \-r~T~^x^ *s easity seen to be given by
0 w X ClX
F/(F)= F-S(F)
so that the Iteration scheme (3.4) can indeed be written in the form
Actually, in order to minimize a convex functional there are much more efficient
algorithms than this one such s, for example, the conjuguate gradient method or
Newton method. The uniform coerciveness of the second derivative of the function /
ensures the theoretical convergence of these algorithms. But first attempts in using
these algorithms also failed for small values of the parameter AD. Indeed, for small ,
the minimization of the functional /is an ill-conditioned problem for which we need
more involved algorithms such s a preconditioned conjuguate gradient method or
continuation algorithm applied to the Newton method. A detailed study of these
algorithms and numerical comparisons between them will be reported in a
forthcoming paper.
References
[1]
[2]
[3]
[4]
Ando, Fowler, Stern: Electronic properties of 2D Systems. Rev. Mod. Phys. 54 (1982), 437
Cea, J.: Optimisation: Theorie et algorithmes. Dunod, Paris 1971
Courant, R., Hubert, D.: Methods of Mathematical Physics. Wiley 1962
Degond, P, Guyot-Delaurens, F., Mustieles, F.J., Nier, F.: Particle Simulation of a
bidimensional electron transport parallel to a heterojunction interface. Compel (to
appear)
[5] Feynman, R.P.: Statistical mechanics: a set of lectures. Frontiers in Physics. W. A.
Benjamin, London 1972
510
F. Nier
[6] Gill, P.E., Murray, P.E., Wright, M.H.: Practical Optimization. Academic Press, New
York 1981
[7] Greengard,C., Raviart,P.A.: A boundary value problem for the stationary VlasovPoisson equations: the plane diode. Comm. Pure and Appl. Math, (to appear)
[8] Hartman,P: Ordinary Differential Equations. Wiley 1964
[9] Itratescu, V.: Fixed Point Theory. D. Reidel Publishing Company, Dordrecht 1981
[10] Kato, T.: Perturbation Theory for Linear Operators. Springer-Verlag, New York 1966
[11] Mock, M. S.: On equations describing steady-state carrier density distribution in a semiconductor device. Comm. Pure and Appl. Math. 25 (1972), 781
[12] Nachbin, L.: Topology on Spaces of Holomorphic Mappings. Springer Verlag, New
York, Basel 1969
[13] Pschel, J., Trubowitz, E.: Inverse Spectral Theory. Academic Press, New York 1987
[14] Reed, M., Simon, B.: Method of Modern Mathematical Physics 4. Academic Press, New
York 1978
[15] Vinter, B.: Subbands and Charge control in a two-dimensionai electron gas field effect
transistor. Appl. Phys. Let. 44 (1984), 307
[16] Yokohama, K., Hess, K.: Intersubband phonon overlap integrals for AlGaAs/GaAs
single-well heterostructures. Phys. Rev. B 31 (1985), 6872
Received January 15, 1990. In final form February 22, 1990
Francis Nier, Centre de Mathematiques Appliquees, Ecole Polytechnique,
F-91128 Palaiseau Cedex, France


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Forum Math.

A Stationary Schrdinger-Poisson System Arising from

A heterojunction ([!]) is a perfect plane junction between two semi-conductor

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with boundary conditions

with boundary conditions

A Stationary Schrdinger-Poisson System

n(x) = (n+Yln(x), n{ = (Ln+Y1^.

where the length Ith is the scaled thermal wavelength, given by

The Poisson equation becomes

Log [l +exp( F -8 i )].

By introducing the scaled length

and the Fermi level is the solution of the equation

The System of equations (0.9)... (0.14), with dimensionless quantities, is further

in D = < u e C/\ Im(w) l < > and satisfies for u e D,

Moreover, .F is a positive decreasing function on the real line with

A Stationary Schrdinger-Poisson System

F() - 0 when u -> + oo .

A Stationary Schrdinger-Poisson System

Because of the normalization of the wave function

Let F be a real potential which belongs to L00(0,1). If V is taken in the complex

Proof. This local regularity result for eigenfunctions is a consequence of the

(iii) If is real then the operator h() is self-adjoint.

For simplicity, we introduce the following notations

A Stationary Schr dinger-Poisson System

A Stationary Schr dinger-Poisson System

; denotes the negative real number

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2 Monotony for the density n (V) and applications:

A Stationary Schr dinger-Poisson System

Proposition 2.1 Lei V and A V be in L (0,1); we have

f [n(V+ A V)- w(K)](jc) V(x)dx < 0.

which we differentiate. Replacing -^ and 7 by their expressions (1.11) and (1.1)

where the real number af is defined by (1.12). This is an antisymmetric expression

Since the real numbers af are negative, we have the estimate

= J*(fi, - eF) <

Since F is a positive decreasing function, this yields the estimate

which ends the proof.

A Stationary Schrdinger-Poisson System

with boundary conditions

After integrating by parts, we obtain the following inequality

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By differentiating (0.14), we obtain

A Stationary Schr dinger-Poisson System

independent of the potential V and there is no equation similar to (0.14) for

and we have again

3 Numerical resotution of the Schr dinger-Poisson System

3.1 Asymptotic behaviour of the solution when 7V goes to infinity

Proof. The map nN: V -> wN(F)satisfiesthemonotonyproperty(3.1).Thenwehave:

Since the difference VN satisfies homogeneous Dirichlet boundary conditions,

By combining the above inequalities, we obtain

where we have omitted the argument V^ in the expressions sh s^ and sj.

lFfe - ei?) - Ffa - e) i = ^ -

A Stationary Schr dinger-Poisson System

3.2 A relaxation method

Proof. With the notation F n+1/2 = S(F"), we have

F n+1 - V = (l - ) (K" - F) + (" +1/2 - F)

By multiplying (3.5) by (3.6) and integrating over e [0, 1], we obtain

+ 2 (l - ) f - ^-2 (F" +1 /2 - F)l[F n - F]i/;c.

Moreover, an Integration by parts yields

Then, by the Poincare inequality, we have

As a consequence, we get finally