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Quantum wells submitted an electric field (the stark effect)

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Oussama Zaoui Noua Abdelouahab

Université Tahri Mohammed Béchar Université Larbi Ben Mhidi
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THE MINISTRYY OF HIGH EDUCATION

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‫ ﺍﻟﻌﻠﻭﻭﻡ‬:‫ـــــﻡ‬
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Department: Sciences
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Mem
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s s of mattter

Qu
uantum
m wells submitte
s ed an electric
e ffield
The
e Stark effect
e

Pre
esented by:
b
• Zaoui
Z Ous
ssama
• Noua
N Abde
elouahab

Su
upervised by:
• Dr.
D Talhi abdelkrim
a
• Dr.
D Khacha ab hamid

Su
ustained to
o jury:

Ex D Dahbi. M
xaminer: Dr.

Sesssion Jun 20
011
 ACKNOWLEDGMENT

This work would not have been possible without the great help and guidance from
ALLAH.

We would first like to thank our advisors masters Talhi Abdelkarim and Khachab
Abdelhamid; they gave us the opportunity to work under theme supervision, and the
colleagues who have helped in one way or another.

TO ALL OF YOU (professors) THANKS

“Special thanks to my family from which I could not have asked for anything
more, for their support and encouragement, and for making me the person I am
today”.
 DEDICATIONS

This dissertation is dedicated to the prophet Mohamed and his entire nation.

From Oussama Zaoui:

From me to my parents, and my brothers and sisters, and to all my big Family, and
my friends, my professors, my university, my country.

From Abdelouahab noua:

To my parents, my brothers “Abdessamed and Mohammed”, and sisters, to my big

Family.

To my friends specially: Oussama, Tadj, Ghanou ,Med and Dr Fawzi .

To my professors and my university

To all of the physic’s students in the whole world.

 In semiconductors physics there are many important things such as the influence of stark effect
in quantum wells, the studies about things like that grants us the opportunity to explain and solve
many difficult problems in the high technology of electrical devices which are relevant to energetic
physics.

Our work is a little study trying to explain the influence of stark effect in quantum well by using
the Schrödinger equation.

This work contains two chapters; first chapter is about basic notions like the definition of
quantum well, Schrödinger equation, Particle in potential well, Electronic band structure, and
STARK Effect.

In The second chapter we will discuss the resolution of Schrödinger equation (using
Schrödinger equation at potential well) by numerical ways such as “finite deferent method”, and
we will use MATLAB software for the simulation of the resolution of Schrödinger equation
(waves’s functions, the values of energies).
 List of figures and tables

List of Figures:

FigI.1: potential well--------------------------------------------------------------------------------------1

FigI.2: square well----------------------------------------------------------------------------------------7
FigI.3: Electronic band structure’s schema E (k) --------------------------------------------------10
FigII.1: sampling of a continuous function into discrete values----------------------------------15
Fig II.2: Initial wave functions for the first four states---------------------------------------------16
FigII.3 to FigII.10: the waves’s functions of tied state in QW-----------------------------19 to 26
FigII.11: deferent wave’s function of tied state in QW with deferent E strength---------------28

FigII.12: deferent wave’s function of tied state in QW with deferent E strength---------------29

List of Tables:

TabII.1: values of energies for each well‘s width (electrons) -------------------------------------27

TabII.2: values of energies for each well‘s width (heavy holes) ----------------------------------27

TabII.3: values of energies’ variation with electric field’s variation (electrons) --------------29

TabII.4: values of energies’ variation with electric field’s variation (heavy holes) -----------30

iii
NOMENCLATURES :

Symbols Grandeurs Units

QW Quantum well Un/ / /its

Wave function /

Hamiltonian operator /

Planck’s Constant h , j/s‐1

h/2π

time s

Potential energy eV or j

The probability of ψ /

energy eV or j

Effective mass kg

Wave vector 2π/λ /

∆ mesh Å

L Well’s width Å

∆Ec Well’s depth in C.B eV or j

∆Ev Well’s depth in V.B eV or j

e Electric charge C

Electric field

iv
TABLE OF CONTENTS:

I. INTRODUCTION…………………………………………………………………………………………………………………………………2

CHAPTER I

I.1.Potential well…………………………………………………………………………………………………………………………………4

I.1.1.Quantum well: ……………………………………………………………………………………………………………………………4

I.2.Schrödinger equation: ………………………………………………………………………………………………..…………………4

I.2.1. Time Independent equation: ……………………………………………………….……………………………………………5

I.3. Approximations of Schrödinger equation’s resolution:…………………………………………………………………6

I.3.1.Born Oppenheimer Approximation: …………………………………………………………..………………………………6

I.3.2.Hartree Fock Approximation: …………………………………….……………………………….………………………………6

I.4. Particle in potential well: …………………………………….……………………………….…………….........….………………7

I.4.1.Particule in a box: …………………………………….……………………………….……………………………...................…7

I.4.2.One‐dimensional solution: …………………………………….……………………….....……….……………….………………7

I.4.3.Finite potential well: …………………………………….……………………………….….............……………..………………8

I.5.Electronic band structure: …………………………………….……………………………….........……….………………………8

I.5.1. Insulators: …………………………………….……………………………….………………..............................………………8

I.5.2.conductor: …………………………………….……………………………….………..............................………………………9

I.5.3.Semiconductor: …………………………………….……………………………....................….…………..……………………9

I.6. Presentation of Electronic band structure’ schema E (k): ……………………………….……….…………………10

I.7.Electron hole: …………………………………….……………………………….…………...............................………………11

I.8.Direct and indirect band gaps: …………………………………….……………………………….….…...……………….……11

I.8.1. Band gap: …………………………………….……………………………….………………...............................…………..11

I.9.Effective mass: …………………………………….…………………………........................…….….…………....……………12

I.9.1.Definition: …………………………………….……………………………….………..…………………...............................12

I.10. The Stark Effect: …………………………………….……………………………….…………....................……...…………13

v
CHAPTER II

II. 1. INTRODUCTION: …………………………………….……………………………….……………………..............…………15

Finite difference: …………………………………….……………………………….………………….....................……………15

II.2.Finite difference methods: …………………………………….……………………………….……….………….…………15

II.3.Schrodinger Equation: …………………………………….……………………………….………………….......……………16

II.3.1.Schrödinger equation in QW: …………………………………….……………………….………………….……………16

II.3.2.Schrödinger equation: Finite Difference Method: ………………………….……………….……………….…17

II.4.THE WORK PROGRAM: …………………………………….……………………………….….………….…........……………18

II.4.1‐First case: without electrical field…………………………………….………………….…………....….………………19

II.4.1.1.Conduction band (electrons): …………………………………….…………………….………..…..…….……………19

II.4.1.2.Valence band (heavy holes): …………………………………….…………………………………...….………………23

II.4.2.Variation of well’s width: …………………………………….……………………………….…………...……...…………27

II.4.2.1.Conduction band : …………………………………….……………………………….…………….….…............………27

II.4.2.2.Valence band : …………………………………….……………………………….…………………...................………27

II.4.3.Second case: with electrical field: ………………………….…………………….……….….…………...…..……….28

II.4.3.1.Conduction band: …………………………………….……………………………….………………..…...........………28

II.4.3.1.Valence band: …………………………………….……………………………….….……………….................………29

II.5. DISCUSSION: …………………………………….……………………………….……………...........................…………30

CONCLUSION

III. CONCLUSION…………………………………….…………...............…………......………......….…………………………32

vi
 INTRODUCTION

In the evolution of physics we face many problems that why should we find innovated ways to
solve those problems, in our research we deal with Quantum-confined Stark effect.

The beginning of this work we focus at basic notions those related to the research like Particle in
potential well, Schrödinger equation and stark effect…because the good knowledge makes things
easy to understand.

The important part of the work contains a simulation and results. First we define the regions at
the potential well (Boundary Conditions) then we calculate the wave’s functions with the values of
energies and that by using the numerical solution of Schrödinger’s Equation (finite-difference
methods), for that we have to use MATLAB software to calculate matrices’ elements (ai-1, ai, ai+1)
and trace the wave’s functions with the values of energies.

Second we study and discuss the variations of the potential well’s characteristics (width and
depth), for Conduction band (electrons) then Valence band (heavy holes):

• For Conduction band (electrons), we fix the potential Well’s width (L), and change the
potential Well’s depth (∆Ec), then We fix the Well’s depth (∆Ec), and change the Well’s
width(L)
• For Valence band (heavy holes), we fix the potential Well’s width (L), and change the
potential Well’s depth (∆Ev), then We fix the Well’s depth (∆Ev), and change the Well’s
width(L)

Third we study and discuss the variations of the potential well’s characteristics but we apply
external electric field (Stark effect) at the potential well, for Conduction band then Valence band.

We fix the potential Well’s characteristics and change electric field’s strength and discuss the
phenomenon.

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 Chapter 1 Generality

I.1.Pottential weell
A potenntial well is the region surrounding a local minimum
m of potential ennergy (Fig.0
01). Energyy
captured inn a potentiall well is unaable to convvert to anoth
her type of energy (kinnetic energy
y in the casee
of a gravittational pottential well)) because itt is captured in the loccal minimuum of a potential well..
Therefore, a body mayy not proceed to the gllobal minim mum of potential energyy, as it would naturallyy
[1]
tend to duee to entropyy.

FiggI.1: potentia
al well

I.1.1.Q
Quantum well:
w
A quantum well iss a potential well with only discreete energy values. Onee technolog gy to createe
quantizatioon is to connfine particlees, which were
w originaally free to move
m in thrree dimensiions, to twoo
dimensionss, forcing thhem to occuupy a planarr region. Th he effects off quantum cconfinementt take placee
when the quantum
q weell thicknesss becomes comparable
c e to the de Broglie
B wavvelength of the carrierss
(generally electrons annd holes), leading
l to energy levells called "ennergy sub bands", i.e., the carrierss
[2]
can only haave discretee energy vallues.

I.2.Sch
hrödingerr equation
n:
In physics, specificcally quantuum mechannics, the Schhrödinger equation, fformulated in 1926 byy
Austrian physicist
p Errwin Schröddinger, is ana equation that descriibes how thhe quantum
m state of a
physical syystem channges in timee. It is as central
c to quantum
q meechanics as Newton's laws
l are too
classical mechanics.
m
Time-deependent Scchrödinger equation:
e

01
Time-iindependennt Schrödingger equationn
02
In the standard innterpretationn of quantuum mechan nics, the quuantum statte, also callled a wavee
function orr state vecttor, is the most
m compleete descripttion that caan be givenn to a physical system..
Solutions to
t Schrödinger's equatiion describee not only molecular,
m attomic and ssubatomic systems, butt
[3]
also macrooscopic systtems, possibbly even thee whole univ
verse.
The moost general form
f is the time-depend
t dent Schröddinger equaation, whichh gives a description off
a system evolving
e wiith time. Foor systems in
i a station
nary state, (ii.e. where tthe Hamilto
onian is nott

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 Chapter 1 Generality

explicitly dependent on time) the time-independent Schrödinger equation is sufficient. Approximate

solutions to the time-independent Schrödinger equation are commonly used to calculate the energy
levels and other properties of atoms and molecules.
Schrödinger's equation can be mathematically transformed into Werner Heisenberg's matrix
mechanics, and into Richard Feynman's path integral formulation. The Schrödinger equation
describes time in a way that is inconvenient for relativistic theories, a problem which is not as
severe in matrix mechanics and completely absent in the path integral formulation.

I.2.1. Time Independent equation:

This is the equation for the standing waves, the Eigen value equation for H. The time
independent Schrödinger equation can be obtained from the time dependent version by assuming a
trivial time dependence of the wave function of the form:

, 03
This is possible only if the Hamiltonian is not an explicit function of time, as otherwise the
equation is not separable into its spatial and temporal parts. The operator ħ can then be

replaced by E. In abstract form, for a general quantum system, it is written: [5]

For a particle in one dimension:

04
2
But there is a further restriction—the solution must not grow at infinity, so that it has either a
finite L2-norm (if it is a bound state) or a slowly diverging norm (if it is part of a continuum):

Ψ |Ψ x | 05

For example, when there is no potential, the equation reads:[6]

06
2
This has oscillatory solutions for E > 0 (the Cn are arbitrary constants):

⁄ ⁄

And exponential solutions for E < 0

| |⁄ | |⁄
| |

The exponentially growing solutions have an infinite norm, and are not physical. They are not
allowed in a finite volume with periodic or fixed boundary conditions.

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 Chapter 1 Generality

For a constant potential V the solution is oscillatory for E > V and exponential for E < V,
corresponding to energies which are allowed or disallowed in classical mechanics. Oscillatory
solutions have a classically allowed energy and correspond to actual classical motions, while the
exponential solutions have a disallowed energy and describe a small amount of quantum bleeding
into the classically disallowed region, due to quantum tunneling. If the potential V grows at infinity,
the motion is classically confined to a finite region, which means that in quantum mechanics every
solution becomes an exponential far enough away. The condition that the exponential is decreasing
restricts the energy levels to a discrete set, called the allowed energies.

I.3. Approximations of Schrödinger equation’s resolution:

I.3.1.Born Oppenheimer Approximation:

The first important simplifying assumption employed by the Hartree Fock Approach is the Born
Oppenheimer Approximation. Ordinary materials are made of atoms that are in turn made up of
nuclei and electrons. Nuclei are made of protons and neutrons which are many times more massive
than electrons.
The nuclei move much more slowly than the electrons because they are so much heavier. When
computing the electronic structure of a material, the simplifying assumption that the electrons are
moving in a field of fixed (unmoving) nuclei is often made. This is known as the Born
Oppenheimer Approximation. [7]
This simple assumption has important computational consequences. The kinetic energy part of
Hamiltonian of the nuclei is completely neglected because the nuclei are assumed to be fixed. The
nuclei-nuclei interaction energy is simply a constant determined by the relative positions and
charges of the nuclei and need only are computed once.

I.3.2.Hartree Fock Approximation:

The Hartree Fock Approximation underlies many modern Electronic Structure Computation
techniques. In a typical system there are many (more than two) electrons interacting. Under the
Hartree Fock. Approximation, when computing the wave function of an electron in a system of N
electrons, the effect of the remaining N-1 electrons is replaced by an average field which depends
only on the coordinates of the electron whose wave function is being computed. [7]
This assumption turns out to be equivalent to the molecular orbital approximation which assumes
that electrons occupy orbitals. This idea should be familiar to anyone who has taken a general
chemistry course where the molecular orbital approximation is often taught not as an approximation
but rather as the basic way which electrons behave. To better understand this approximation's
origins, usefulness and limitations, as well as how it is used in Electronic Structure Computation,
familiarity with a few basic concepts is necessary.

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 Chapter 1 Generality

I.4. Paarticle in potential

p w
well:

I.4.1.P
Particule in
i a box:
In quanntum mechaanics, the paarticle in a box b model (also know wn as the inffinite poten ntial well orr
the infinitte square well)
w describes a partticle free to t move inn a small space surrrounded byy
impenetrabble barrierss. The moddel is mainnly used as a a hypothhetical exam mple to illlustrate thee
differencess between classical
c andd quantum systems.
s In classical syystems, for eexample a ball
b trappedd
inside a heeavy box, thhe particle can
c move att any speed within the box and it iis no more likely to bee
found at onne position than anotheer. Howeverr, when the well becom mes very naarrow (on th he scale of a
few nanom meters), quanntum effectts become im mportant. The
T particle may only ooccupy certaain positivee
energy levvels. Likewiise, it can never havee zero energ gy, meaningg that the pparticle can n never "sitt
still". Addiitionally, it is more likkely to be foound at certaain positionns than at otthers, depen
nding on itss
energy level.

Fig I.2: square

e well

The parrticle may never be deteected at certtain position a spatial noodes. [8]
ns, known as
The parrticle in a boox model prrovides onee of the very y few probleems in quanntum mechaanics whichh
can be solvved analyticcally, withouut approxim
mations. Thiis means thaat the obserrvable propeerties of thee
particle (suuch as its ennergy and position)
p aree related to the mass off the particlle and the width
w of thee
well by siimple mathhematical exxpressions. Due to itss simplicityy, the moddel allows insight i intoo
quantum effects
e withhout the neeed for commplicated mathematics
m s. It is one of the firsst quantum m
mechanics problems taught in undergraduuate physicss courses, and it is ccommonly used u as ann
[8]
approximaation for moore complicaated quantum m systems.

I.4.2.O
One-dimen
nsional soolution:
The barrriers outsidde a one-dimmensional box
b have in nfinitely largge potentiall, while thee interior off
the box haas a constannt, zero poteential. The simplest
s forrm of the paarticle in a bbox model considers a
one-dimennsional systeem. Here, thhe particle may
m only move m backwaards and forrwards alon ng a straightt
line with im
mpenetrablee barriers att either end.. The wallss of a one-diimensional box may bee visualizedd
as regions of space wiith an infiniitely large potential.
p

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 Chapter 1 Generality

Conversely, the interior of the box has a constant, zero potential. This means that no forces act
upon the particle inside the box and it can move freely in that region. However, infinitely large
forces repel the particle if it touches the walls of the box, preventing it from escaping. [8] The
potential in this model is given as:
0, 0 ,
07
∞, ,
Where L is the length of the box and x is the position of the particle within the box.

I.4.3.Finite potential well:

The finite potential well (also known as the finite square well) is a difficult problem from
quantum mechanics. It is an extension of the infinite potential well, in which a particle is confined
to a box, but one which has finite - not infinite - potential walls. Unlike the infinite potential well,
there is a probability associated with the particle being found outside the box. The quantum
mechanical interpretation is unlike the classical interpretation, where if the total energy of the
particle is less than potential energy barrier of the walls it cannot be found outside the box. In the
quantum interpretation, there is a non-zero probability of the particle being outside the box even
when the energy of the particle is less than the potential energy barrier of the walls (cf quantum
tunneling). [9]

I.5.Electronic band structure:

In solid-state physics, the electronic band structure (or simply band structure) of a solid
describes those ranges of energy an electron is "forbidden" or "allowed" to have. Band structure
derives from the diffraction of the quantum mechanical electron waves in a periodic crystal lattice
with a specific crystal system and Bravais lattice. The band structure of a material determines
several characteristics, in particular the material's electronic and optical properties.

I.5.1. Insulators:
Electrical insulation is the absence of electrical conduction. Electronic band theory (a branch of
physics) says that a charge will flow if states are available into which electrons can be excited. This
allows electrons to gain energy and thereby move through a conductor such as a metal. If no such
states are available, the material is an insulator.
Most (though not all see Mott insulator) insulators have a large band gap. This occurs because
the "valence" band containing the highest energy electrons is full, and a large energy gap separates
this band from the next band above it. There is always some voltage (called the breakdown voltage)
that will give the electrons enough energy to be excited into this band. Once this voltage is
exceeded, the material ceases being an insulator, and charge will begin to pass through it. However,
it is usually accompanied by physical or chemical changes that permanently degrade the material's
insulating properties.

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 Chapter 1 Generality

Materials that lack electron conduction are insulators if they lack other mobile charges as well.
For example, if a liquid or gas contains ions, then the ions can be made to flow as an electric
current, and the material is a conductor. Electrolytes and plasmas contain ions and will act as
conductors whether or not electron flow is involved. [10]

I.5.2.conductor:
In physics and electrical engineering, a conductor is a material which contains movable electric
charges. In metallic conductors, such as copper or aluminum, the movable charged particles are
electrons (see electrical conduction). Positive charges may also be mobile in the form of atoms in a
lattice that are missing electrons (known as holes), or in the form of ions, such as in the electrolyte
of a battery. Insulators are non-conducting materials with fewer mobile charges, which resist the
flow of electric current. All conductors contain electric charges which will move when an electric
potential difference (measured in volts) is applied across separate points on the material. This flow
of charge (measured in amperes) is what is meant by electric current. In most materials, the direct
current is proportional to the voltage (as determined by Ohm's law), provided the temperature
remains constant and the material remains in the same shape and state. Most familiar conductors are
metallic. Copper is the most common material used for electrical wiring. Silver is the best
conductor, but is expensive. Because it does not corrode, gold is used for high-quality surface-to-
surface contacts. However, there are also many non-metallic conductors, including graphite,
solutions of salts, and all plasmas. There are even conductive polymers. See electrical conduction
for more information on the physical mechanism for charge flow in materials.
All non-superconducting materials offer some resistance and warm up when a current flows.
Thus, proper design of an electrical conductor takes into account the temperature that the conductor
needs to be able to endure without damage, as well as the quantity of electric current. The motion of
charges also creates an electromagnetic field around the conductor that exerts a mechanical radial
squeezing force on the conductor. A conductor of a given material and volume (length × cross-
sectional area) has no real limit to the current it can carry without being destroyed as long as the
heat generated by the resistive loss is removed and the conductor can withstand the radial forces.
This effect is especially critical in printed circuits, where conductors are relatively small and close
together, and inside an enclosure: the heat produced, if not properly removed, can cause fusing
(melting) of the tracks. [11]

I.5.3.Semiconductor:
A semiconductor is a material with electrical conductivity due to electron flow (as opposed to
ionic conductivity) intermediate in magnitude between that of a conductor and an insulator. This
means conductivity roughly in the range of 103 to 10−8 Siemens per centimeter. Semiconductor
materials are the foundation of modern electronics, including radio, computers, telephones, and
many other devices. Such devices include transistors, solar cells, many kinds of diodes including
the light-emitting diode, the silicon controlled rectifier, and digital and analog integrated circuits.
Similarly, semiconductor solar photovoltaic panels directly convert light energy into electrical
energy.

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 Chapter 1 Generality

In a metallic conductor, current is carried by the flow of electrons. In semiconductors, current is

often schematized as being carried either by the flow of electrons or by the flow of positively
charged "holes" in the electron structure of the material. Actually, however, in both cases only
electron movements are involved.
Common semiconducting materials are crystalline solids, but amorphous and liquid
semiconductors are known. These include hydrogenated amorphous silicon and mixtures of arsenic,
selenium and tellurium in a variety of proportions. Such compounds share with better known
semiconductors intermediate conductivity and a rapid variation of conductivity with temperature, as
well as occasional negative resistance. Such disordered materials lack the rigid crystalline structure
of conventional semiconductors such as silicon and are generally used in thin film structures, which
are less demanding for as concerns the electronic quality of the material and thus are relatively
insensitive to impurities and radiation damage. Organic semiconductors, that is, organic materials
with properties resembling conventional semiconductors, are also known.

Silicon is used to create most semiconductors commercially. Dozens of other materials are used,
including germanium, gallium arsenide, and silicon carbide. A pure semiconductor is often called
an “intrinsic” semiconductor. The electronic properties and the conductivity of a semiconductor can
be changed in a controlled manner by adding very small quantities of other elements, called
“dopants”, to the intrinsic material. In crystalline silicon typically this is achieved by adding
impurities of boron or phosphorus to the melt and then allowing the melt to solidify into the crystal.
This process is called "doping". [12]

I.6. Presentation of Electronic band structure’ schema E (k):

The electronic band structure (or simply band structure) of a solid describes those ranges of
energy an electron is "forbidden" or "allowed" to have. Fig3.

FigI.3: Electronic band structure’ schema E (k)

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 Chapter 1 Generality

I.7.Electron hole:
An electron hole is the conceptual and mathematical opposite of an electron, useful in the study
of physics, chemistry, and electrical engineering. The concept describes the lack of an electron at a
position where one could exist in an atom or atomic lattice. It is different from the positron, which
is the antimatter analogue of the electron.
The electron hole was introduced into calculations for the following two situations:
- If an electron is excited into a higher state it leaves a hole in its old state. This meaning is used
in Auger electron spectroscopy (and other x-ray techniques), in computational chemistry, and to
explain the low electron-electron scattering-rate in crystals (metals, semiconductors).
- In crystals, band structure calculations lead to an effective mass for the charge carriers, which
can be negative. Inspired by the Hall Effect, Newton's law is used to attach the negative sign onto
the charge.

Fig I.4: When an electron leaves a helium atom, it leaves an electron hole in
its place. This causes the helium atom to become positively charged.

In solid state physics, an electron hole (usually referred to simply as a hole) is the absence of an
electron from an otherwise full electron shell. A hole is essentially a way to conceptualize the
interactions of the electrons within a nearly full system, which is missing just a few electrons. In
some ways, the behavior of a hole within a semiconductor crystal lattice is comparable to that of the
bubble in an otherwise full bottle of water. [13]

I.8.Direct and indirect band gaps:

I.8.1. Band gap:

In solid state physics, a band gap, also called an energy gap or band gap, is an energy range in a
solid where no electron states can exist. In graphs of the electronic band structure of solids, the band
gap generally refers to the energy difference (in electron volts) between the top of the valence band
and the bottom of the conduction band in insulators and semiconductors.

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 Chapter 1 Generality

This is equivalent to the energy required to free an outer shell electron from its orbit about the
nucleus to become a mobile charge carrier, able to move freely within the solid material. So the
band gap is a major factor determining the electrical conductivity of a solid. Substances with large
band gaps are generally insulators, those with smaller band gaps are semiconductors, while
conductors either have very small band gaps or none, because the valence and conduction bands
overlap.
In semiconductor physics, the band gap of a semiconductor is always one of two types, a direct
band gap or an indirect band gap. The minimal-energy state in the conduction band, and the
maximal-energy state in the valence band, are each characterized by a certain k-vector in the
Brillouin zone. If the k-vectors are the same, it is called a "direct gap". If they are different, it is
called an "indirect gap".

I.9.Effective mass:
In solid state physics, a particle's effective mass is the mass it seems to carry in the semi classical
model of transport in a crystal. It can be shown that electrons and holes in a crystal respond to
electric and magnetic fields almost as if they were particles with a mass dependence in their
direction of travel, an effective mass tensor. In a simplified picture that ignores crystal anisotropies,
they behave as free particles in a vacuum, but with a different mass. This mass is usually stated in
units of the ordinary mass of an electron me (9.11×10−31 kg). In these units it is usually in the range
0.01 to 10, but can also be lower or higher, for example reaching 1000 in exotic heavy fermions
materials, and reaching 0 at the so-called Dirac points in graphene. [14]
The effective mass has important effects on the properties of a solid, including everything from
the efficiency of a solar cell to the speed of an integrated circuit.

I.9.1.Definition:
When an electron is moving inside a solid material, the force between other atoms will affect its
movement and it will not be described by Newton's law.
So we introduce the concept of effective mass to describe the movement of electron in Newton's
law. The effective mass can be negative or different due to circumstances. Generally, in the absence
of an electric or magnetic field, the concept of effective mass does not apply. A simplification can
be made, however, for electrons which have energy close to a minimum, and where the effective
mass is the same in all directions, the mass can be approximated as a scalar (m*) :

ħ . 08

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I.10. The Stark Effect:

The splitting of atomic spectral lines as a result of an externally applied electric field was
discovered by Stark, and is called the Stark effect.
The Stark effect originates from the interaction between a charge distribution (atom or molecule)
and an external electric field. Is also the electric analogue of the Zeeman Effect where a spectral
line is split into several components due to the presence of a magnetic field.
The Stark effect can be explained with fully quantum mechanical approaches, but it has also
been a fertile testing ground for semi classical methods. The Stark effect is the shifting and splitting
of the spectral lines in an atom’s emission or absorption spectrum due to the presence of an external
electric field. The measurement of the split or shift is called the Stark split or Stark shift. This
phenomenon was first discovered in1913 by Johannes Stark, but it wasn’t fully explained until
Erwin Schrodinger’s famous 1926 paper using perturbation theory. This was because classical
mechanics is an inadequate theory to describe this effect. Instead it required the theory of quantum
mechanics. [15]

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 Chapter 2 Starck effect : simulation

II. 1. INTRODUCTION:

The numerical solution of Schrödinger’s Equation for one or more particles is an important
problem in the field of Quantum Mechanics, and, in most cases, is the only method we can use to
obtain a usable solution. Scenarios involving such a solution generally involve some external
potential felt by the particles, and interactions between the particles. The aim of this project is to
derive Eigen values (E) and Eigen-vectors (ψ) for the one-dimensional Schrödinger Wave Equation
in a specified potential well. (e.g., an electron trapped in a semi-conductor of some kind). Some of
the cases will also have correlating analytical solutions, which will enable us to check our numerical
results.

Finite difference:
A finite difference is a mathematical expression of the form f(x + b) − f(x + a). If a finite
difference is divided by b − a, one gets a difference quotient. The approximation of derivatives by
finite differences plays a central role in finite difference methods for the numerical solution of
differential equations, especially boundary value problems.

II.2.Finite difference methods:

In mathematics, finite-difference methods are numerical methods for approximating the solutions
to differential equations using finite difference equations to approximate derivatives.
An important application of finite differences is in numerical analysis, especially in numerical
differential equations, which aim at the numerical solution of ordinary and partial differential
equations respectively. The idea is to replace the derivatives appearing in the differential equation
by finite differences that approximate them. The resulting methods are called finite difference
methods. [16]
One way to numerically solve this equation is to approximate all the derivatives by finite
differences. We partition the domain in space using a mesh x0,...,xJ. We assume a uniform partition
both in space, so the difference between two consecutive space points will be “∆”. [17]

Fig II.1: sampling of a continuous function into discrete values (1,2,… N)

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 Chapter 2 Starck effect : simulation

II.3.Schrodinger Equation:

II.3.1.Schrödinger equation in QW: this is the theory part of our work

Fig II.2: Initial wave functions for the first four states in a one-dimensional of QW
¾ P(x): probability density.

……... (9) ;

In quantum mechanics: is given by: = ħ

So =- +

* =0

(9) Becomes: .

= = …………. (10)

The solution of equation (10) is given by:

cos Bsin ; =

0 …
™ If we apply the boundary conditions 0
…

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 Chapter 2 Starck effect : simulation

We find:

o In a , 0 ,must A=0 ,so Became , Bsin …(11)

o In b, sin =0 ;B 0

=0, , 2 , 3 ,…. , = 0, , ,… , = ; n=0,1,2,3,…

At n=0, wave function is absent so we take n=1, 2, 3…

= =

E= ………(12)

So energy takes discrete values ( ) and there is not energy value Equals zero because n=1, 2, 3...

From the dispersion relation E= we see =K ; K: wave vector = =

So: =L…….. (13)... ((13) Explain the different in number of peaks from level to another)

For n=1 , =L , For n=3 , =L

For n=2 , =L , For n=4 , 2 =L

We can see that in (fig II.2).

II.3.2.Schrödinger equation: Finite Difference Method:

Time independent in 1-D Schrodinger Equation.

13
There is analytical solution for particle in box condition by Numerical Solution. The approach to
solve numerically is transforming differential equation to matrix equation.
How can we describe a function as a vector?
We set up a lattice of discrete points and record the value of the function at each lattice point.
(Fig II.1) shows the discrete points. As it can be seen corresponding to each lattice point there is a
value for the wave function. This can also be viewed as sampling of a continuous function into
discrete values. Remember that in order to be able to perform a numerical method we have to a
have a finite number of equations so that we can solve them.
Now, how do we write the second derivative at a particular point?

Ψ Ψi Ψi 1 Ψi 1 2Ψi Ψi 1
Ψ 14
∆ ∆

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 Chapter 2 Starck effect : simulation

So the Schrödinger equation independent time in one dimension is given by:

ħ 1
15
2
From the definition of (10) and (11) we obtain:
1 1 1 1
ħ 1 2 1
16
2∆ 4 4

So we can write:
ai-1Ψi-1+aiΨi+ai+1Ψi+1=EΨi (17)
And:
1 1
ħ 1
2∆ 4

ħ 2
2∆
1 1
ħ 1
2∆ 4

.
So we can write equation (16) as a metrical form:
CΨ=EΨ
To solve this problem we use program (use MATLAB software) to calculate matrices’ elements
(ai-1, ai, ai+1).then we take the diagonals elements those Eigen values which they are the energies and
Eigen vectors which they are wave’s function at each i point.

II.4.THE WORK PROGRAM:

Generally a QW contains discrete energies values (Fig.II.2). Energies values are deferent from a
level to another. The number of peaks is deferent from a level to another, this deferent is because of
the deferent wave’s length, and this last is related by value of energy.

In this study we are interesting with the influence of the QW’s width (L) and, QW’s depth (∆E)
at the tied states without electric field, Then we apply external (Stark Effect) and study the
influence of its variation on QW.

The calculations of energies values and waves function are making by using MATLAB software
(simulation of Schrödinger’s Equation’s solution by finite-difference method).

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 Chapter 2 Sttarck effect : simulation

II.4.1-Firrst case: without

w ellectrical fiield
II.4.1.1.Co
onduction band (electrons):
¾ We fix the Welll’s width (L
L): L=150Å
Å and change the Well’ss depth:
*First depth:
d ∆Ec=
=140meV.
These grapphs are show wing the ressult of the siimulation in
n this case, and
a we havve three wav
ves functionn
with the vaalues of eneergies.

FigII.3
3: the wave
es’s function
ns of tied sta
ate in QW

This graphhs are representing the waves function in fun nction of thhe width, annd energies values too,,
we see thatt in the grapphs there is different nuumbers of peaks
p from graph to annother and th hat becausee
of the diffeerent in wavve’s length like
l we saidd before seee (13), and wew see that the waves function
f aree
absents ouutside the QW W’s width but availabble inside thhe QW’s width and thaat because of o boundaryy
conditions.

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 Chapter 2 Sttarck effect : simulation

*Secondd depth: ∆E
Ec=240meV
V
These grapphs are show wing the ressult of the siimulation in
n this case, and
a we havve four wavees function
with the vaalues of eneergies.

FigII..4: the wave

es’s functions of tied state in QW

This graphhs are repressenting the waves funcction in funcction of the width for eelectrons, an
nd energiess
values too, and we seee that the waves funcction are ab bsents outside the QW W’s width bu ut availablee
inside the QW’s
Q widthh and that because
b of boundary
b conditions.

™ Froom FigII.3 and

a FigII.4 wew see thatt the numbe t Well’s
er of waves function is depend to the
deppth. (if the Well’s
W deptth increase the
t numberr of waves function is in
ncrease duee too)

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 Chapter 2 Sttarck effect : simulation

¾ We fix the Welll’s depth (∆

∆Ec): ∆Ec=2240meV an
nd change thhe Well’s w
width:
*First width
w L=1000Å
These graphs
g are showing thhe result of the simulaation in thiss case, and we have th
hree wavess
function with
w the valuues of energies

FigII.5: the wavess’s functions

s of tied state in QW

This graphhs are repressenting the waves

w functtion in funcction of the width
w for ellectrons, and energies
values too,, and we seee that the waves functioon are absen nts outside the
t QW’s w width but av vailable
inside the QW’s
Q widthh and that because
b of boundary
b conditions.

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 Chapter 2 Sttarck effect : simulation

*Secondd width L=1150Å

These graphs
g are showing thhe result off the simulaation in this case, andd we have four wavess
w the valuues of energies
function with

FigII.6
6: the wavess’s functions of tied sta
ate in QW

This graphhs are repressenting the waves

w functtion in funcction of the width
w for ellectrons, and energies
values too,, and we seee that the waves functioon are absen nts outside the
t QW’s w width but av vailable
inside the QW’s
Q widthh and that because
b of boundary
b conditions.

™ Froom FigII.5 and

a FigII.6 we
w see thatt the numbe t Well’s
er of waves function is depend to the
wiidth.(if the Well’s
W widthh increase the unction is in
t number of waves fu ncrease due too)

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 Chapter 2 Sttarck effect : simulation

II.4.1.2.Va
alence ban
nd (heavy holes):
h

¾ We fix the Well’s width (L): L=100Å

L an
nd change thhe Well’s deepth:

*First depth:
d ∆Ev=
=60meV
These graphs
g are showing thhe result of the simulaation in thiss case, and we have th
hree wavess
function with
w the valuues of energies

Fig II.7
7: the wavess’s function
ns of tied sta
ate in QW

This graaphs are representing the waves function in

n function of
o the widthh for heavyy holes, andd
energies values too, and
a we see that the waves
w functiion are abseents outsidee the QW’ss width butt
available innside the QW
W’s width and
a that beccause of bouundary condditions.

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 Chapter 2 Sttarck effect : simulation

*Secondd depth: ∆E
Ev=160meV
V
These graphs
g are showing thhe result off the simulaation in thiis case, andd we have five wavess
function with
w the valuues of energies, the wavve’s functio
ons with the values of eenergies are:

Fig
gII.8: the waves’s functiions of tied state in QW
W

This graaphs are representing the waves function in

n function of
o the widthh for heavyy holes, andd
energies values too, and
a we see that the waves
w functiion are abseents outsidee the QW’ss width butt
available innside the QW
W’s width and
a that beccause of bouundary condditions.
™ Froom FigII.7and FigII.8 we
w see that the number of waves function
f is d he Well’s
depend to th
deppth.(if the Well’s
W depthh increase th unction is in
he number of waves fu ncrease due too).

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 Chapter 2 Sttarck effect : simulation

The variaation in the Well’s deptth between electrons annd heavy hooles that the
e number off
waves fuunction is in ncrease fasst in heavy holes thann in electroons when we w increasee
Well’s deepth .

¾ We fixx the Well’s depth (∆Ecc): ∆Ec=1600meV and change

c the Well’s
W widthh:
*First width
w L=50Å
Å
These graphs
g are showing thhe result of the simulaation in thiss case, and we have th hree wavess
function with
w the valuues of energies, the wavve’s functio
ons with the values of eenergies are:

Fig II.
I.9: the wave
es’s functions of tied state in QW

This graaphs are representing the waves function in

n function of
o the widthh for heavyy holes, andd
energies values too, and
a we see that the waves
w functiion are abseents outsidee the QW’ss width butt
available innside the QW
W’s width and
a that beccause of bouundary condditions.

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 Chapter 2 Sttarck effect : simulation

*Secondd width L=1100Å

These graphs
g are showing thhe result off the simulaation in thiis case, andd we have five wavess
function with
w the valuues of energies, the wavve’s functio
ons with the values of eenergies are:

FigII.10: the
t waves’ss functions of
o tied state in QW

This graaphs are representing the waves function in

n function of
o the widthh for heavyy holes, andd
energies values too, and
a we see that the waves
w functiion are abseents outsidee the QW’ss width butt
available innside the QW
W’s width and
a that beccause of bouundary condditions.
™ From FigII.9and FigII.10,
F wee see that th
he number ofo waves fun nction is de e Well’s
epend to the
width..(if the Welll’s width inncrease the number
n of waves
w functtion is increase due too).
The vaariation in the
t Well’s widthw betweeen electronns and heavyy holes thatt the numbe er of wavess
on is increasse fast in heeavy holes than
functio t in electtrons when we increasee Well’s wid dth.

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 Chapter 2 Starck effect : simulation

II.4.2.Variation of well’s width:

We will determine the relation between the well’s width and energy levels of tied state for
electrons and heavy holes see (13):

II.4.2.1.Conduction band :
/ E1 E2 E3 E4 E5 E6 E7
(meV) (meV) (meV) (meV) (meV) (meV) (meV)
50 (Å) 86.961 238.510 / / / / /
100 (Å) 33.995 128.280 237.010 / / / /
150 (Å) 17.708 69.510 149.880 235.560 / / /
200 (Å) 10.810 42.870 94.860 163.260 234.290 / /
250 (Å) 7.273 28.963 64.619 113.240 172.430 233.23 /
300 (Å) 5.224 20.843 46.668 82.319 127.040 179.120 232.340

Tab II.1: values of energies for each well‘s width (electrons)

II.4.2.2.Valence band :
/ E1 E2 E3 E4 E5 E6 E7
(meV) (meV) (meV) (meV) (meV) (meV) (meV)
50 (Å) -18.938 -72.690 -145.74 / / / /
100 (Å) -6.018 -23.922 -53.180 -92.540 -138.52 / /
150 (Å) -2.910 -11.619 -26.050 -46.040 -71.330 -101.38 -134.93
200 (Å) -1.709 -6.832 -15.350 -27.220 -42.390 -60.760 -82.200
250 (Å) -1.123 -4.491 -10.100 -17.930 -27.970 -40.180 -54.540
300 (Å) -0.794 -3.175 -7.141 -12.690 -19.800 -28.480 -38.710

/ E8 E9 E10 E11 E12 E13 E14

(meV) (meV) (meV) (meV) (meV) (meV) (meV)
200 (Å) -106.42 -132.83 -158.6 / / / /
250 (Å) -70.980 -89.410 -109.67 -131.46 -153.66 / /
300 (Å) -50.460 -63.710 -78.420 -94.540 -111.96 -130.5 -149.61

Tab II.2: values of energies for each well‘s width (heavy holes).

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 Chapter 2 Sttarck effect : simulation

II.4.3.Seccond casee: with eleectrical fieeld:

We appply outside electric
e fieldd and the pootential at Schrödinger equation beecomes:

2
With . 18
After we
w used Finiite Differennce Method to solve Scchrödinger equation
e goot the wave’’s functionss
with the vaalues of eneergies.

II.4.3.1.Co
onduction band:
This grraph is show
wing the fiirst waves function
f in Conductionn band for each variaation on thee
electric fieeld's strengtth, we havee six variattions on thee electric field's
f strenggth are: ξ1 =0KV/cm,,
ξ2 =20KV//cm, ξ3=40K
KV/cm, ξ4 =60KV/cm,
= , ξ5=80KV//cm, ξ6=1000KV/cm.

Fig
gII.11: the shifting of the first wave
es function related
r to a different ellectric field's
s
ngth, ∆EC=2
stren 240meV and d L=150Å(C Cb)

This graph is pressenting the first wavess function ;( E11=17.7708 (meV), E12 = 31.6 654 (meV),,
E13 = 44.174 (meV), E1 E 4 = 55.4881 (meV), E1 E 5 = - 31.502 (meV), E1
E 6 = - 105.59 (meV)) in functionn
of the widtth, we see inn this graphh there are six
s waves fu unction but in differentt places (shhifting) withh
different am
mplitudes and
a that beccause of thee electric fieeld’s variatiion affects fforcibly at QW.
Q

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 Chapter 2 Starck effect : simulation

First values of energies electrical field (ξ)

E1 = 17.708 (meV) 0 KV/cm
E1 = 31.654 (meV) 20 KV/cm
E1 = 44.174 (meV) 40 KV/cm
E1 = 55.481 (meV) 60 KV/cm
E1 = - 31.502 (meV) 80 KV/cm
E1 = - 105.59 (meV) 100 KV/cm

Tab.II.3: values of energies’s variation with electric field’s variation (electrons).

II.4.3.1.Valence band :
This graph is showing the first waves function in Valence band for each variation on the electric
field's strength, we have six variations on the electric field's strength are: ξ1 =0KV/cm,
ξ2 =20KV/cm, ξ3=40KV/cm, ξ4 =60KV/cm, ξ5=80KV/cm, ξ6=100KV/cm.

Fig12: the shifting of the first waves function related to a different electric field's strength,
∆EC=160meV and L=100Å(Vb)

This graph is presenting the first waves function ;( E11=-7.2284 (meV), E12 = 95.036 (meV),
E13 = 197.71 (meV), E14 = 409.45 (meV), E15 = 603.06 (meV), E16 = 797.21 (meV)) in function
of the width, we see in this graph there are six waves function but in different places (shifting) with
different amplitudes and , that because of the electric field’s variation affects forcibly at QW.

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 Chapter 2 Starck effect : simulation

First values of energies electrical field (ξ)

E1 = -7.2284 (meV) 0 KV/cm
E1 = 95.036 (meV) 20 KV/cm
E1 = 197.71 (meV) 40 KV/cm
E1 = 409.45 (meV) 60 KV/cm
E1 = 603.06 (meV) 80 KV/cm
E1 = 797.21 (meV) 100 KV/cm

Tab.II.4: values of energies’s variation with electric field’s variation (heavy holes).

II.5. DISCUSSION:

After we got the results we observed many of the important remarks.

Case one: we were simulating the QW phenomenon without external force and, studding the
variation on the QW’s characteristics (QW’s width (L) and, QW’s depth (∆E)) for valence band
and, conduction band. So:

1-we observed, there are different number of peaks in every graph (every graph is representing a
energetic level), this because of the wave’s length is related to the value of energy as we said before

2-we observed, that the number of the waves function is different from variation to another

Case two: we were simulating the QW phenomenon with external electric field and, studding the
variation on the electric field's strength for valence band and, conduction band. So:

1-we observed, that when we vary the electric field's strength (KV/cm), the number of the graphs is
different from variation to another

2-we observed, that when we vary the electric field's strength, the waves function are shifting

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 CONCLUSION

III.GENERAL CONCLUSION:

After our discussions the resultant of this work we found that in the case without external forces, at
the variation in quantum well’s width for Conduction band (electrons), and Valence band (heavy
holes):

• If we increase the width of the well we find that the tied states (waves’s functions, values of
energies) are increasing due to.
• If we decrease the width of the well we find that the tied states are decreasing due to.

At the variation in quantum well’s depth:

• If we increase the depth of the well we find that the tied states are increasing due to.
• If we decrease the depth of the well we find that the tied states are decreasing due to.

Then we apply an external electric field (Stark Effect) we find that for Conduction band (electrons),
and Valence band (heavy holes):

• If we increase the electric field’s strength we find that the tied states are decreasing due to.
• When we increase the electric field’s strength we see that the waves’s functions are shifting
from the origin.
• Electric field deforms the shape of the quantum well.

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 BIBLIOGRAPHY

References:

1. http://en.wikipedia.org/wiki/Quantum_well.

2. http://en.wikipedia.org/wiki/Potential_well.

3. Schrödinger, E. (1926). "An Undulatory Theory of the Mechanics of Atoms and Molecules".

4. Cohen-Tannoudji, Claude; Diu, Bernard; Laloe, Frank (2006). Quantum Mechanics, Vol. 1.
John Wiley and Sons.

5. Feynman, R.P.; Leighton, R.B.; Sand, M. (1964). "Operators". The Feynman Lectures on
Physics. 3. Addison-Wesley.

6. Shankar, R. (1994). Principles of Quantum Mechanics. Kluwer Academic/Plenum Publishers.

p. 151.

7. Szabo, A., & Ostlund, N. S. (1989). Modern quantum chemistry: introduction to advanced
electronic structure theory. New York: McGraw-Hill. P53 and P43

8. http://en.wikipedia.org/wiki/Particle_in_a_box

9. Griffiths, David J. (2005). Introduction to Quantum Mechanics (2nd ed.). Prentice-Hall.

10. http://en.wikipedia.org/wiki/Insulator_(electrical)

11. http://en.wikipedia.org/wiki/Electrical_conductor

12. IUPAC, Compendium of Chemical Terminology, 2nd ed. (the "Gold Book") (1997). Online
corrected version: (2006–) "semiconductor".

13. Weller, Paul F. (1967). "An analogy for elementary band theory concepts in solids". J. Chem.
Educ 44 (7): 391.

14. Charles Kittel (1996). Introduction to Solid State Physics (7th Edition ed.). Wiley. p. Eq. 29, p.
210.

15. J J Sakurai, Editor: San Fu Tuan,Modern Quantum Mechanics Revised Edition,Addison-

Wesley, 1994 .

16. http://en.wikipedia.org/wiki/Finite_difference

17. http://en.wikipedia.org/wiki/Finite_difference_method

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 UNIVERSITY OF BECHAR© 2011

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