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Electrons in a lattice see a periodic potential due to the presence of the atoms, which is of
the form shown in Figure 1.
As will be shown shortly, this periodic potential will open gaps in the dispersion relation,
i.e. it will impose limits on the allowed energies. To simplify the problem, we will
assume that the width of the potential energy term goes to zero, i.e. we represent them as
δ-functions (see Fig. 2):
V(x)
V0
a (1) (2)
x
Figure 2. Periodic δ-function potentials (a simplified model to the one from Figure 1).
We also know that for a wavefunction to be a proper function, it must satisfy the
continuity requirement, i.e.
ψ 1 (a ) = ψ 2 (a ) ,
which gives:
b A + Bge iKa
c h c
= Aeika + Be −ika → A eiKa − eika = B e −ika − eiKa h . (1)
The continuity of the first derivative is not satisfied when V(x) is a δ-function. This can
be shown directly from the 1D TISE,
h2 d 2ψ d 2 ψ 2m
− + V ( x ) ψ ( x ) = Eψ ( x ) → 2 = 2 V ( x ) − E ψ ( x ) .
2m dx 2 dx h
If this equation is integrated in the neighborhood of x=a, we get:
z
x =a+δ
d dψ FG IJ
dx =
dψ
−
dψ
x =a−δ
dx dx H Kdx x =a+δ dx x = a −δ
z
x =a+δ
2m 2m
= 2
V0δ( x − a ) − E ψ 2 ( x )dx δ
→0
→ 2 V0 ψ 2 (a )
h x =a−δ h
Dividing equations (1) and (2) and rearranging the terms leads to the following final
expression:
2mV0 sin( ka )
cos( Ka ) = + cos( ka ) .
h2 ka
Let's consider the limiting cases of the above equation first:
sin( ka ) = 0 → ka = nπ → En =
h 2 nπFG IJ 2
2m a H K .
We have recovered the expression for the energy levels in an infinite potential well.
3
2mV0 sin( ka ) sin( ka)
+ cos( ka) = P + cos( ka )
h2 ka ka
P = 1.6
2
Energy gaps
1
bands
-1
-2
0 1 2 3 4 5
ka/π
K
− 2π / a − π / a π/a 2π / a
(a)
E
First Brillouin zone
K
− π/a π/ a
(b)
Figure 4. Dispersion relation for a particle in a periodic potential. (a) expanded zone
scheme. (b) reduced zone scheme, also known as the First Brillouin zone.