The Periodic Potential Bloch’s Theorem
Ions in a perfect crystal are arranged in aperiodic array. Hence we can consider
an electron experiencing potential U(r) with the periodicity of in underlying
Bravais lattice. Hence U(r) = U(r+R) , for all Bravais lattice vectors R
For isolated ions
For the line of ions
The potential along a line
between planes of ions
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Typical crystal potential along r
Schrodinger Equation where each electron experience a
periodic potential U(r)
Bloch’s Theorem
The eigenstates of the one-electron
ℏ
Hamiltonian H= , where
=
Can have the form 𝒊𝒌.𝒓
Where
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𝒊𝒌.𝑹
An alternative form of Bloch’s theorem
𝒊𝒌.𝑹
Proof of Bloch’s theorem
A translational vector when operate on any function
𝑹
Since the Hamiltonian is periodic
𝑹 (r+R)
(r+R) = H 𝑹
This applies identically to any function
H 𝑹 = 𝑹H
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Applying two successive operators doesn’t depend on
the order they are applied
𝑹 𝑹 𝑹 𝑹 =
Thus Commuting operator
𝑹 𝑹 𝑹 𝑹= 𝑹 𝑹
The eigenstates of H can be chosen to simultaneous
eigenstates of all 𝑹 operators
Then
𝑹
𝑹 𝑹 = 𝑹
𝑹 𝑹 = 𝑹 𝑹
Let 𝒊 be three primitive vectors for the Bravais lattice, we can write
Since
=
This gives
= .
where =
.
This shows that
𝑹 = .𝑹
Bloch’s Theorem
Consider Bravais lattice with dimensions Niai
Niai = i = 1, 2, 3,
N=N1N2N3
Applying Bloch’s Theorem we get
Which requires
For =
Leads to
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Consequently
The general form of allowed Bloch’s vectors is
The volume k per allowed value of k
Is the volume of the reciprocal lattice primitive cell
This gives As found previously in the free
electrons gas part
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General Remarks about Bloch’s Theorem
1- In Bloch’s Theorem k is not proportional to P
This obvious from applying the momentum operator
On
𝒏𝒌
K is a quantum number characteristics of the translational symmetry of a
periodic potential
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2- The wave vector K in Bloch’s theorem can be confined to first
Brillouin zone (or to the primitive cell of the reciprocal lattice). For
not in the Brillouin zone
This is because 𝒊𝑲.𝑹
If Bloch’s theorem holds for it holds for
3. The index n appears in Bloch’s theorem because for a give K there are
many solutions of Shrodinger equation. The energy levels for a given K vary
continuously as K varies. We can describe the levels of an electron in a
periodic potential in terms of a family of continuous functions 𝒏
4. Although the full set of levels can be described with k restricted
to a single primitive cell, k can be used for all k-space.
For given indices n, the eigenstate and eigenvalues are periodic
functions of k in the reciprocal lattice
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The energy levels of an electron in a periodic potential in terms of a
family of continues can be described as 𝒏 or 𝒏𝒌 , each with a
periodicity of the reciprocal lattice. Information contained in these
functions referred to the band structure of the solid.
For each n, the set of electronic levels specified by 𝒏 is called
energy band. 𝒏 is periodic in k and has upper and lower limits.
5- An electron in a level specified by band index n and wave
vector k has a nonvanishing mean velocity, given by
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The Fermi Surface
• The ground state of N electron in Free electron model is constructed by
ℏ
occupying all one-electron levels k with energy less than .
• The ground state of N Bloch electrons is constructed similar, except electron
levels are determined by quantum numbers n and k, with energy and k
must be confined to a single primitive cell of the reciprocal lattice.
When the lowest of these levels are filled by a specified number of electrons, this
results in two district configurations;
1- A certain number of bands are completely filled, all other remaining empty. The
difference between the highest level (top of the highest occupied band) and the
lowest level (bottom of the lowest empty band) is called the band gap.
For intrinsic semiconductors, it is in the range of kBT (T is the room temperature)
2- A number of bands may by be partially filled. In this case, the energy of the highest
occupied level, Fermi energy, lies within the energy of one or more band, separated by k-
space surface. The set of all these surfaces is called Fermi surface. That solid has metallic
properties.
The branch of the Fermi surface in the nth band is that surface in k-space is determined by
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