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Z.B.
Approximate solution near a zone boundary
UNIT #9
At the boundary, we take the Bragg scattering into
ENERGY BAND II consideration,

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· (1)
/

Unit #9 Energy Band II

There are infinite numbers of satisfy the above equation,
for the time being we just choose the . This means
that when we solve the central equation, the coefficients,
and are the most important coefficients. The
eq. (31) of Kittel can be written,

· ·
Physics, UCF (2)
2
· ·

The C’s in eq. (2) can have nontrivial solution only when From eq.(2), we can see that the ratio of C’s can be
found as

(4)
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Now if we put this result back into the original wave-
Unit #9 Energy Band II

Unit #9 Energy Band II

function,

(3) / / (5)

Eq.(5) is just a standing wave. This agree with the Bragg

We can see right away that at the zone boundary, there
scattering condition that if the wavevectors ends at the
is a gap in the energy, which is about 2U.
zone boundary, it will produce constructive interference
3 and this wavevector will not be able to propagate ⇒ 4
Standing wave.

Now we assume that , but not exactly, so is near Solving the previous equation, we start with
the zone boundary. In this case,
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· (8)
The secular equation becomes
Unit #9 Energy Band II

Unit #9 Energy Band II

Solving the quadratic equation (8), we end up with

(6)
(9)
In order to have non-trivial solution for C’s
Let’s express the above equation in terms of deviation from
eq. (1),
(7)
≡ (10) (Deviation from the ZB)
5 6

1
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≅ (13)

· Substitute (3) back into (13)

Unit #9 Energy Band II

Unit #9 Energy Band II

(11)
(14)
· ·

· · (12)

Substitute (11) and (12) back into (10), and assume

is small, so ≫ / , we end up with 7 8

Tight binding method We assume that the Hamiltonian of a core electron inside a
Tight binding method is one of the simplest description of solid can be expressed as
energy band in solid. It starts with the idea that for the ∆ (15)
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electrons that are close to the atom (not free electrons) the
best base set to describe them is the atomic orbitals. So where is the Hamiltonian for atomic state, while ∆
this method is also called the “linear combination of is the correction term due to the periodic potential. The
Unit #9 Energy Band II

Unit #9 Energy Band II

atomic orbitals” (LCAO). This method is useful for 3d wavefunction that satisfies the Schrodinger Eq. is
electrons in transition metal, core electron in metal, or
electrons in insulators. ∆ (16)

The wavefunction of eq. (16) can be expanded in

terms of atomic orbitals

(17)

9 10
where the sum is over all lattice points.

Since we would like the wave-function to satisfy the Re-arrange eq. (19)
/ ·
condition, we let the coefficients , such ·
·
that eq. (17) becomes
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· · (20) [Bloch’s condition]

(18)
Unit #9 Energy Band II

Unit #9 Energy Band II

Energy calculation using 1st order perturbation theory

Next we want to show that the above equation satisfies the
Bloch’s condition, (Eq. (8) of Unit#8) i.e. a translation Now we will apply the perturbation theory to eq. (16) on
operation on the wave-function yields the same wave- page 10. We assume is the effect of the solid,
function with a phase factor. which is much smaller than , the deviation from the
atomic energy is
Let ⟹
·
· (21)
(19) 11 12

2
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Next, we assume that in the tight binding approximation, The overlap integral , can be calculated if we assume two
the all atomic orbitals overlap can be ignored in eq. (21) hydrogen atoms in 1s states, which is given by the following
except those on the same atom or those between nearest equation, using Rydbery unit.
neighbors separated by and let

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∗ (25)
(22)

Unit #9 Energy Band II

Unit #9 Energy Band II

∗ (23) For simple cubic, there are six nearest neighbors at

, , ; , , ; , ,
With (22) and (23), eq. (21) can be written as
Substitute into eq. (24) we obtain
·
(24)
(26)
13 14

LC1

The energy contours of this energy band and the dispersion Physical quantities derived from band structure theory
curve of this simple cubic lattice along the [111] or [100]: Here we will go over a few physical concepts that links to
the energy band theory.
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Crystal momentum of an electron
The wave-vector appealed in the Bloch’s function is a very
Unit #9 Energy Band II

Unit #9 Energy Band II

important quantity in a crystal. The quantity is called
crystal momentum of the electrons.
From classical point of view, the net force experiences by
the electron inside a solid is
For bcc lattice, there are eight nearest neighbors at (27)
locations, , , , and substitute into (24), we have But we do not have a way to measure so we let

· · (26) ∗ (28)
15 16

∗ is called effective mass.

Please note that there are more than one way to define
what is effective mass. Here we are interested in the
effective mass due to the dispersion relation, namely let
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(29)
∗ ∗
Unit #9 Energy Band II

17

3
Slide 16

LC1 Lee Chow, 4/8/2017