Quantum Theory

Msc. Tran Que Son

Thai Nguyen university of Technology

25/04/2017

Msc. Tran Que Son Quantum Theory

The Uncertainty Principle

The Heisenberg uncertainty principle, given in 1927, also applies

primarily to very small particles, and states that we cannot describe
with absolute accuracy the behavior of these subatomic particles.
The uncertainty principle describes a fundamental relationship be-
tween conjugate variables, including position and momentum and
also energy and time.

Msc. Tran Que Son Quantum Theory

The first statement of the uncertainty principle is that it is impossible
to simultaneously describe with absolute accuracy the position and
momentum of a particle. If the uncertainty in the momentum is
p and the uncertainty in the position is x, then the uncertainty
principle is stated as:
px > } (1)
where } is defined as } = h/2 = 1.054 1034 J-s and is called a
modified Plancks constant.

Msc. Tran Que Son Quantum Theory

The second statement of the uncertainty principle is that it is impos-
sible to simultaneously describe with absolute accuracy the energy
of a particle and the instant of time the particle has this energy.

E t > } (2)

One way to visualize the uncertainty principle is to consider the

simultaneous measurement of position and momentum, and the si-
multaneous measurement of energy and time. The uncertainty prin-
ciple implies that these simultaneous measurements are in error to
a certain extent. However, the modified Plancks constant } is very
small; the uncertainty principle is only significant for subatomic par-
ticles.

Msc. Tran Que Son Quantum Theory

The Uncertainty Principle

To conclusion:
the uncertainty principle states that the position and
velocity cannot both be measured,exactly, at the same
time (actually pairs of position, energy and time)
uncertainty principle derives from the measurement
problem, the intimate connection between the wave
and particle nature of quantum objects
the change in a velocity of a particle becomes more ill
defined as the wave function is confined to a smaller
region

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Introduction of Schrodingers wave equation

Schrodinger, in 1926. provided a formulation called wave mechanics,

which incorporated the principles of quanta introduced by Planck,
and the wave-particle duality principle introduced by de Broglie.
Based on the wave-particle duality principle. we will describe the
motion of electrons in a crystal by wave theory. This wave theory is
described by Schrodingers wave equation.

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Derivation of Schrodingers wave equation

It was discussed that the wave function of a particle of fixed energy

E could most naturally be written as a linear combination of wave
functions of the form: (x, t) = Aj(kxt) .
In which, k is the number of radians per unit distance, sometimes
termed the angular wavenumber or circular wavenumber, but more
often simply wavenumber, and we have k = 2/, is is the tem-
poral angular frequency of the wave, A is is the amplitude of the
wave.

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Derivation of Schrodingers wave equation
We have, the momentum of particle:
h h 2
p = mv = = = }k (3)
2
The energy of particle:
h
E = hf = (2f ) = } (4)
2
And, the kinetic energy

mv 2
KE = (5)
2
With p = mv => p 2 = (mv )2 , we obtain:

p2 }2 k 2
KE = = (6)
2m 2m
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Derivation of Schrodingers wave equation

The wave equation: (x, t) = Aj(kxt) . So we obtain:

(x, t)
= j(x, t) (7)
t
Using E = }, we have:

(x, t)
j} = }(x, t) = E (x, t) (8)
t

Msc. Tran Que Son Quantum Theory

Derivation of Schrodingers wave equation

Also:
(x, t)
= jk(x, t) (9)
x
So
2 (x, t)
= k 2 (x, t) (10)
x 2
p2 }2 k 2
In addition, with KE = = , we have:
2m 2m
}2 2 (x, t) p2
= (x, t) (11)
2m x 2 2m

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Derivation of Schrodingers wave equation

Follow the traditional mechanical energy: E = KE + V (x), (with

V(x) is potential energy), we have

p2
E (x, t) = (x, t) + V (x)(x, t) (12)
2m
Finally, we get the one-dimensional, nonrelativistic Schrodingers
wave equation is given by

}2 2 (x, t) (x, t)
+ V (x)(x, t) = j} (13)
2m x 2 t

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The Wave Equation

The one-dimensional, nonrelativistic Schrodingers wave equation is

given by

}2 2 (x, t) (x, t)
2
+ V (x)(x, t) = j} (14)
2m x t
where (x, t) is the wave function, V (x) is the potential function
assumed to he independent of time,
m is the mass of the particle,
and, j is the imaginary constant 1.

Msc. Tran Que Son Quantum Theory

The Wave Equation

The wave function (x, t) will be used to describe the behavior

of the system and, mathematically, it can be a complex quantity
need to simplify it. We may determine the time-dependent portion of
the wave function and the position-dependent, or time-independent,
portion of the wave function by using the technique of separation
of variables. Assume that the wave function can he written in the
form:
(x, t) = (x)(t) (15)
where (x) is a function of the position x only, (t) is a function
of time t only.

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The Wave Equation

Substituting this form of the solution into Schrodingers wave equa-

tion, we obtain

}2 2 (x) (t)
(t) + V (x)(x)(t) = j}(x) (16)
2m x 2 t
If we divide by the total wave function. Equation (16) becomes:

}2 1 2 (x) 1 (t)
2
+ V (x) = j} (17)
2m (x) x (t) t

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The Wave Equation

Since the left side of Equation (17) is a function of position x only

and the right side of the equation is a function of time t only, each
side of this equation must be equal to a constant. We will denote
this separation of variables constant by .
The time-dependent portion of Equation (17) is then written as:

1 (t)
= j} (18)
(t) t

where again the parameter is called a separation constant. The

solution of Equation (18) can be written in the form:

(t) = e j(/})t (19)

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The Wave Equation

The form of this solution is the classical exponential form of a si-

nusoidal wave where /} is the radian frequency . We have that
E = h or E = h/2. Then = /} = E /} so that the separa-
tion constant is equal to the total energy E of the particle.
The time-independent portion of Schrodingers wave equation can
now he written from Equation 17 as:

}2 1 2 (x)
+ V (x) = E (20)
2m (x) x 2

where the separation constant is the total energy E of the particle.

Equation 20 may he written as:

2 (x) 2m
+ 2 (E V (x))(x) = 0 (21)
x 2 }

Msc. Tran Que Son Quantum Theory

The Wave Equation

We are ultimately trying to use the wave function (x, t) to describe

the behavior of an electron in a crystal. The function (x, t) is a
wave function, so it is reasonable to ask what the relation is between
the function and the electron. The total wave function is the product
of the position-dependent, or time-independent, function and the
time-dependent function. We have from Equation (4) that

(x, t) = (x)(t) = (x)e j(/})t (22)

Since the total wave function (x, t) is a complex function, it cannot

by itself represent a real physical quantity.

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The Wave Equation

Max Born postulated in 1926 that the function |(x, t)|2 dx is the
probability of finding the particle between x and x + dx at a given
time, or that |(x, t)|2 is a probability density function. We have
that:
|(x, t)|2 = (x, t) (x, t) (23)
where (x, t) is the complex conjugate function. Therefore:

|(x, t)|2 = (x, t) (x, t) (24)

(x, t) = (x)e j(/})t (25)

Then the product of the total wave function and its complex conju-
gate is given by:

(x, t) (x, t) = [(x)e j(/})t ][ (x)e j(/})t ] = (x) (x)

(26)

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The Wave Equation

Therefore, we have that:

|(x, t)|2 = (x) (x) = |(x)|2 (27)

is the probability density function and is independent of time. One

major difference between classical and quantum mechanics is that
in classical mechanics, the position of a particle or body can be
determined precisely, whereas in quantum mechanics, the position
of a particular is found in terms of a probability.

Msc. Tran Que Son Quantum Theory

Boundary Conditions

Since the function (x, t)2 represents the probability density func-
tion, then for a single particle. we must have that
Z
|(x)|2 = 1 (28)

The probability of finding the particle somewhere is certain. Equa-

tion (39) allows us to normalize the wave function and is one bound-
ary condition that is used to determine some wave function coeffi-
cients.

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Boundary Conditions

The remaining boundary conditions imposed on the wave function

and its derivative are postulates. However. we may state the bound-
ary conditions and present arguments that justify why they must be
imposed. The wave function and its first derivative must have the
following properties if the total energy E and the potential V(x) are
finite everywhere.
Condition 1. (x) must be finite, single-valued, and continuous.
Condition 2. (x)/x must be finite, single-valued, and continuous.

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APPLICATIONS OF SCHRODINGERS WAVE
EQUATION

We will now apply Schrodingers wave equation in several examples

using various potential functions. These examples will demonstrate
the techniques used in the solution of Schrodingers differential equa-
tion and the results of these examples will provide an indication of
the electron behavior under these various potentials. We will uti-
lize the resulting concepts later in the discussion of semiconductor
properties.

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Electron in Free Space

As a first example of applying the Schrodingers wave equation,

consider the motion of an electron in free space. If there is no
force acting on the particle, then the potential function V(x) will be
constant and we must have E > V (x). Assume, for simplicity, that
the potential function V(x) = 0 for all x. Then, the time-independent
wave equation can he written from Equation (21) as

2 (x) 2mE
+ 2 (x) = 0 (29)
x 2 }
The solution to this differential equation can be written in the form

jx 2mE jx 2mE
(x) = A exp[ ] + B exp[ ] (30)
} }

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Electron in Free Space

Recall that the time-dependent portion of the solution is

(x) = e j(/})t (31)

Then the total solution for the wave function is given by

j j
(x, t) = Aexp[ (x 2mE t)]+B exp[ (x 2mE t)] (32)
} }

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Electron in Free Space

Review about the traveling wave: The function of the traveling wave:
S(x, t) = Asin(kx t)
The function of the standing wave: S(x, t) = Asin(kx)sin(t)

Figure: The traveling wave

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Electron in Free Space
The Eulers equation: Is a mathematical formula in complex analysis
that establishes the fundamental relationship between the trigono-
metric functions and the complex exponential function. Eulers for-
mula states that, for any real number x:
e jx = cosx + jsinx (33)

Figure: Eulers formula

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Electron in Free Space

This wave function solution is a traveling wave, which means that

a particle moving in free space is represented by a traveling wave.
The first term, with the coefficient A is a wave traveling in the +x
direction, while the second term, with the coefficient B is a wave
traveling in the -x direction. The value of these coefficients will he
determined from boundary conditions.
Assume, for a moment, that we have a particle traveling in the +x
direction which will be described by the +x traveling wave. The
coefficient B = 0. We can write the traveling-wave solution in the
form
(x, t) = A exp[j(kx t] (34)

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Electron in Free Space

Where k is a wave number and is:

2
k= (35)

The parameter is the wavelength and, the wavelength is given by:
h
= (36)
2mE
From de Broglies wave-particle duality principle, the wavelength is
also given by:
h
= (37)
p

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The Infinite Potential Well
The problem of a particle in the infinite potential well is a classic
example of a bound particle. The potential V (x) as a function of
position for this problem is shown in Figure.

Figure: Potential function of the infinite potential well

The particle is assumed to exist in region II so the particle is con-

tained within a finite region of space.
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The Infinite Potential Well

The time-independent Schrodingers wave equation is again given

by Equation (21) as

2 (x) 2m
+ 2 (E V (x)(x)) = 0 (38)
x 2 }
where E is the total energy of the particle. If E is finite, the wave
function must be zero, or (x) = 0, in both regions I and III.
A particle cannot penetrate these infinite potential barriers, so the
probability of finding the particle in regions I and III is zero.

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The Infinite Potential Well

The time-independent Schrodingers wave equation in region II, where

V(x) = 0 becomes

2 (x) 2mE
+ 2 (x) = 0 (39)
x 2 }
A particular form of solution to this equation is given by

(x) = A1 cosKx + A2 sinKx (40)

where r
2mE
K= (41)
}2

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The Infinite Potential Well

One boundary condition is that the wave function (x) must be

continuous so that

(x = 0) = (x = a) = 0 (42)

Applying the boundary condition at x = 0, (x = 0) = 0 we must

have that A1 = 0. At x = a we have:

(x = a) = 0 = A2 sinKa (43)

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The Infinite Potential Well

This equation is valid if Ka = n where the parameter n is a positive

integer, or n = 1, 2, 3... The parameter n is referred to as a quantum
number. We can write
n
K= (44)
a
The coefficient
R A2 can be found from the normalization boundary

condition (x) (x)dx = 1. If we assume that the wave func-
tion solution (x) is a real function, then (x) = . Substituting
the wave function into Equation (28), we have:
Z a
A22 sin2 Kxdx = 1 (45)
0

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The Infinite Potential Well

r
2
Evaluating this integral gives: A2 =
a
Finally. the time-independent wave solution is given by:
r
2 nx
(x) = sin( ) (46)
a a
where n = 1, 2, 3... This solution represents the electron in the
infinite potential well and is a standing wave solution. The free
electron was represented by a traveling wave, and now the bound
particle is represented by a standing wave.

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The Infinite Potential Well

The parameter K in the wave solution was defined by Equations (41)

and (44). Equating these two expressions for K, we obtain:

2mE n2 2
= (47)
~2 a2
The total energy can then be written as:

~2 n2 2
E = En = (48)
2ma2
For the particle in the infinite potential well, the wave function is
now given by: r
2
(x) = sinKx (49)
a

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The Infinite Potential Well

where the constant K must have discrete values, implying that the
total energy of the particle can only have discrete values. This
result means that the energy of the particle is quantized. That is,
the energy of the particle can only have particular discrete values.
The quantization of the particle energy is contrary to results from
classical physics, which would allow the particle to have continuous
energy values.

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