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PHY3102 Solid State Physics I

Dr A P Hibbins
Slide 63
Blochs Theorem and Bloch Wavefunctions
One of the most important formal results in all of solid state physics: it tells us the
mathematical form of an electron wavefunction in the presence of a periodic potential
energy. We will prove the 1-D version, which is known as Floquets theorem.
What exactly did Felix Bloch prove in 1928? In the
independent-electron approximation, the time-
independent Schrdinger equation (SE) for an
electron in a periodic potential is:
=

+ ) (
2
2
2
r U
m

) ( ) ( r R r U U = +
where the potential energy
is invariant under a lattice
translation vector :
R
Bloch showed that the
solutions to the SE are the
product of a plane wave and
a function with the
periodicity of the lattice:
r k
k k
r r

=
i
e u ) ( ) (
Bloch functions
) ( ) ( r R r
k k
u u = +
where
c b a R w v u + + =
where
PHY3102 Solid State Physics I
Dr A P Hibbins
Slide 64
Proof of Blochs Theorem in 1-D
1. First notice that Blochs theorem implies:
It is easy to show that this equation formally
implies Blochs theorem, so if we can prove it
we will have proven Blochs theorem.
R k r k
k k
R r R r

+ = +
i i
e e u ) ( ) (
R k r k
k
r

=
i i
e e u ) (
R k
k
r

=
i
e ) (
Or just:
R k
k k
r R r

= +
i
e ) ( ) (
2. Prove the statement shown above in 1-D:
Consider N identical lattice points around a circular ring,
each separated by a distance a. Our task is to prove:
ika
e x a x ) ( ) ( = +
1
2 N
3
) ( ) ( x Na x = +
Built into the ring model is the
periodic boundary condition:
The symmetry of the ring
implies that we can find a
solution to the wave equation:
) ( ) ( x C a x = +
PHY3102 Solid State Physics I
Dr A P Hibbins
Slide 65
Proof of Blochs Theorem in 1-D
If we apply this translation N times we will
return to the initial atom position:
Now that we know C we can rewrite
) ( ) ( ) ( x x C Na x
N
= = +
This requires
1 =
N
C
And has the most
general solution:
,... 2 , 1 , 0
2
= = p e C
pi N
ika N pi
e e C = =
/ 2
Or: Where we define the Bloch wavevector:
Na
p
k
2
=
. . . ) ( ) ( ) ( D E Q x e x C a x
ika
= = +
It is not hard to generalize this to 3-D:
R k
k k
r R r

= +
i
e ) ( ) (
But what do these functions look like?
r k
k k
r r

=
i
e u ) ( ) (
PHY3102 Solid State Physics I
Dr A P Hibbins
Slide 66
Blochs theorem
The Bloch function. The sinusoidal envelope represents the wave e
ik.r
(a travelling
plane wave implying that the electron travels through the crystal like a free particle).
The effect of the function u
k
(r) is to modulate this wave. However its still essentially a
plane-wave and hence FEG is often a good approximation.
Blochs theorem, along with the use of periodic boundary conditions, allows us to
calculate (in principle) the energy bands of electrons in a crystal if we know the
potential energy function experienced by the electron. This was first done for a simple
finite square well potential model by Krnig and Penney in 1931
PHY3102 Solid State Physics I
Dr A P Hibbins
Slide 67
Assume periodic potential:
Wave equation (1D) is
Solve in each region of space:
In region I: 0 < x < a (U = 0), the eigenfunction is a combination of counter
propagating plane waves:
with energy,
In region II: b < x < 0, (within barrier), solution has form
with
Kronig-Penney Model (using Bloch electrons)
iKx iKx
I
Be Ae + =

= + ) (
2
2
2 2
x U
dx
d
m

m K 2
2 2
=
Qx Qx
II
De Ce

+ = m Q U 2
2 2
0
=
(1)
(2)
PHY3102 Solid State Physics I
Dr A P Hibbins
Slide 68
Kronig-Penney Model (using Bloch electrons)
x = 0
The solutions of the SE require that the wavefunction
and its derivative be continuous across the potential
boundaries. Thus, at the two boundaries (which are
infinitely repeated):
iKx iKx
I
Be Ae x

+ = ) (
Qx Qx
II
De Ce x

+ = ) (
Now using Blochs theorem for a
periodic potential with period a+b:
x = a ) (a Be Ae
II
iKa iKa
= +

D C B A + = + (1) ) ( ) ( D C Q B A iK =
(2)
) (
) ( ) (
b a ik
II II
e b a
+
=
k = wavevector: it
labels the Bloch
electron
Now we can write the boundary conditions at x = a:
) (
) (
b a ik Qb Qb iKa iKa
e De Ce Be Ae
+
+ = +
(3)
) (
) ( ) (
b a ik Qb Qb iKa iKa
e De Ce Q Be Ae iK
+
=
(4)
Use matrices to find the
solutions to these 4 equations
by setting determinant = 0
NB wavevector k labels solution, K is related to energy in (1) on previous slide
PHY3102 Solid State Physics I
Dr A P Hibbins
Slide 69
Kronig-Penney Model (using Bloch electrons)
( ) [ ] ) ( cos cos cosh sin sinh 2
2 2
b a k Ka Qb Ka Qb QK K Q + = +
Since the values of a and b are inputs to the model, and Q depends on U
0
and
the energy , we can solve this system of equations to find the energy at any
specified value of the Bloch wavevector k.
Use matrices to find the solutions to these 4 equations by setting the
determinant equal to zero
And if we make the simplification by representing U(x) by periodic delta
function (i.e. b = 0 and U
0
= ) in such a way that Q
2
ba/2 = P (a finite
quantity).
In this limit Q >> K and Qb << 1
( ) ka Ka Ka Ka P cos cos sin = +

PHY3102 Solid State Physics I


Dr A P Hibbins
Slide 70
Kronig-Penney Model (using Bloch electrons)
( ) ka Ka Ka Ka P cos cos sin = +
Plot lhs of this equation as a function of Ka with P = 3/2:
Ka
(P/Ka) sin Ka + cos Ka
Allowed values of energy
are given by those ranges
of Ka for which the
function lies between -1
and +1.
-1
+1
The allowed values of the energy are given by those ranges of Ka = (2m/
2
)
1/2
a
for which the function lies between -1 and +1. For other values of the energy
there are no traveling or Bloch-like solutions so that forbidden gaps in the energy
spectrum are formed.
PHY3102 Solid State Physics I
Dr A P Hibbins
Slide 71
energy gaps at
ka = , 2, 3,
wavenumber, ka
E
n
e
r
g
y
Kronig-Penney Model (using Bloch electrons)
KP Model
FEG

0
group velocity = v
g
= d/dk = d/dk
PHY3102 Solid State Physics I
Dr A P Hibbins
Slide 72
The significance of k
exp(ik.R) is the phase factor by which a Bloch function is multiplied when
we make a crystal lattice translation r r + R:
When the lattice potential vanishes, u
k
(r) is constant (not proved here) and
we have a free electron: exp(ik.r)
The quantity k enters in the conservation laws that govern collision
processes in crystals: k is called the crystal momentumof the electron. If
an electron k absorbs a phonon of wavevector q, the selection rule is
k + q = k + G
i.e. electron is scattered from state k to k
) ( ) ( ) ( r R r R r
k
R k
k
r k R k
k


= + = +
i i i
e u e e
= u
k
(r)