Bloch’s 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 Floquet’s theorem.

What exactly did Felix Bloch prove in 1928? In the 2

independent-electron approximation, the time- − ∇ 2 + U (r ) ψ = εψ
independent Schrödinger equation (SE) for an 2m
electron in a periodic potential is:

where the potential energy

is invariant under a lattice U (r + R ) = U (r ) where R = ua + vb + wc
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:
ψ k (r ) = uk (r )eik ⋅r where uk (r + R ) = uk (r )
“Bloch functions”
PHY3102 Solid State Physics I
Dr A P Hibbins
Slide 63
Proof of Bloch’s Theorem in 1-D
1. First notice that Bloch’s theorem implies:

ψ k (r + R ) = uk (r + R )eik ⋅r eik ⋅R = uk (r )eik ⋅r eik ⋅R = ψ k (r )eik ⋅R

It is easy to show that this equation formally
Or just: ψ k (r + R ) = ψ k (r )eik ⋅R implies Bloch’s theorem, so if we can prove it
we will have proven Bloch’s theorem.
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: ψ ( x + a) = ψ ( x)eika
1
2 N
Built into the ring model is the ψ ( x + Na ) = ψ ( x)
periodic boundary condition:
3
The symmetry of the ring
implies that we can find a ψ ( x + a ) = Cψ ( x )
solution to the wave equation: PHY3102 Solid State Physics I
Dr A P Hibbins
Slide 64
Proof of Bloch’s Theorem in 1-D
If we apply this translation N times we will
return to the initial atom position:
ψ ( x + Na ) = C Nψ ( x) = ψ ( x)
And has the most
This requires C = 1 N
general solution: C N = e 2πpi p = 0, ± 1, ± 2,...

2πp
Or: C =e 2πpi / N
=e ika Where we define the Bloch wavevector: k =
Na

Now that we know C we can rewrite ψ ( x + a) = Cψ ( x) = eikaψ ( x) Q.E.D.

It is not hard to generalize this to 3-D: ψ k (r + R ) = ψ k (r )eik ⋅R

ψ k (r ) = uk (r )eik ⋅r
But what do these functions look like?
PHY3102 Solid State Physics I
Dr A P Hibbins
Slide 65
 Bloch’s theorem

The Bloch function. The sinusoidal envelope represents the wave eik.r (a travelling
plane wave implying that the electron travels through the crystal like a free particle).
The effect of the function uk(r) is to modulate this wave. However its still essentially a
plane-wave and hence FEG is often a good approximation.

Bloch’s 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 Krönig and Penney in 1931…

PHY3102 Solid State Physics I

Dr A P Hibbins
Slide 66
 Kronig-Penney Model (using Bloch electrons)

• Assume periodic potential:

• Wave equation (1D) is

2
d 2ψ
− 2
+ U ( x)ψ = εψ
2m dx
• Solve in each region of space:
– In region I: 0 < x < a (U = 0), the eigenfunction is a combination of counter
propagating plane waves:
ψ I = AeiKx + BeiKx with energy, ε = 2
K 2 2m (1)

– In region II: –b < x < 0, (within barrier), solution has form

ψ II = CeQx + De −Qx with U0 − ε = 2
Q 2 2m (2)

PHY3102 Solid State Physics I

Dr A P Hibbins
Slide 67
 Kronig-Penney Model (using Bloch electrons)
The solutions of the SE require that the wavefunction
and its derivative be continuous across the potential
ψ I ( x) = AeiKx + Be − iKx
boundaries. Thus, at the two boundaries (which are
ψ II ( x) = CeQx + De −Qx
infinitely repeated):

x=0 A + B = C + D (1) iK ( A − B ) = Q(C − D) (2)

x=a AeiKa + Be − iKa = ψ II (a)

Now using Bloch’s theorem for a k = wavevector: it

periodic potential with period a+b:
ψ II (a ) = ψ II (−b)e ik ( a + b )
labels the Bloch
electron
Now we can write the boundary conditions at x = a:

AeiKa + Be − iKa = (Ce −Qb + DeQb )e ik ( a +b ) (3) Use matrices to find the
solutions to these 4 equations
iK ( AeiKa − Be − iKa ) = Q (Ce −Qb − DeQb )e ik ( a +b ) (4) by setting determinant = 0…

PHY3102 Solid State Physics I

Dr A P Hibbins
NB wavevector k labels solution, K is related to energy in (1) on previous slide Slide 68
Kronig-Penney Model (using Bloch electrons)

Since the values of a and b are inputs to the model, and Q depends on U0 and
the energy ε, we can solve this system of equations to find the energy ε 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…

[(Q 2
) ]
− K 2 2QK sinh Qb sin Ka + cosh Qb cos Ka = cos k ( a + b)

And if we make the simplification by representing U(x) by periodic delta

function (i.e. b = 0 and U0 = ∞) in such a way that Q2ba/2 = P (a finite
quantity).
In this limit Q >> K and Qb << 1 (P Ka )sin Ka + cos Ka = cos ka

PHY3102 Solid State Physics I

Dr A P Hibbins
Slide 69
Kronig-Penney Model (using Bloch electrons)

(P Ka )sin Ka + cos Ka = cos ka

Plot lhs of this equation as a function of Ka with P = 3π/2:
(P/Ka) sin Ka + cos Ka

Allowed values of energy

are given by those ranges
of Ka for which the
function lies between -1
+1 and +1.
Ka
-1

The allowed values of the energy are given by those ranges of Ka = (2mε/ 2)1/2a
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 70
Kronig-Penney Model (using Bloch electrons)

energy gaps at ε
ka = π, 2π, 3π,…
ε’
ε0

KP Model
Energy

group velocity = vg = dω/dk = dε/ dk

FEG

wavenumber, ka
PHY3102 Solid State Physics I
Dr A P Hibbins
Slide 71
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:
ψ k (r + R ) = e ik ⋅R eik ⋅r uk (r + R ) = eik ⋅Rψ k (r )
= uk(r)
• When the lattice potential vanishes, uk(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 momentum of 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’

PHY3102 Solid State Physics I

Dr A P Hibbins
Slide 72