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49
7
Energy Bands
Consider a 1D solid. In the absence of a lattice background, the kinetic energy of one electron can take any positive values H = p2 2 m > 0L.
In the presence of a lattice background, the kinetic energy (as a function of the momentum) breaks into pieces. Each piece is known as an energy
band. Between two energy bands, there may be a forbidden region, which the energy of an electron can never enter. This forbidden region is called
the band gap.
Fig. 1. The dispersion relation for (a) a free electron gas and (b) electrons moving in a crystal.
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50
Here we consdier the gap that appears at the momentum k = a. At these two momentum points, there are two linear-independent plane waves
1
a
1
a
a x and
- a x .
We can form two standing waves using these two plane waves
+ HxL =
- HxL =
a x + - a x
=
2a
a x - - a x
=
2
=:
2 a cos
2 a sin
cos2 I a xM
a
2
sin2 I a xM
a
(7.1)
(7.2)
for +
(7.3)
for -
In the absence of lattices, these two standing waves have exactly the same energy
=
2m
2 I a M
2 k 2
2m
2 2
=
(7.4)
2 m a2
So, we have + = - = 2 2 2 m a2
However, in the presence of the lattice, the + wave has a lower energy than - , because the electron has a higher probably to appear near an ion
for + . This is the reason why at momentum k = a we have two possible energies (point A and B in figure 1).
Similar band gaps will arise at k = n a for any integer n.
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and Hn - 1L
<k<n
51
is called the nth Brillouin zones (This is the same Brillouin zones as
(7.5)
where UHxL is the potential energy from the ions. Because the lattice is periodic, UHxL is a periodic function UHx + aL = UHxL where a is the lattice
constant. In addition, with out loss of generality, we can assume that UHxL is an even function U HxL = -UHxL.
For such an even periodic function, we can write it as a a Fourier series.
U0
UHxL =
and
2
a
2n
Un =
+ Un cos
UHxL cos
a
(7.6)
x x
(7.7)
2n
a
2
UHxLBcos
a
2
UHxLBcos n
a
x - sin2
x Fx =
x - sin2 n
2
a
x Fx =
UHxL cos
a
UHxL cos
x x = U1
(7.8)
2
n x x = Un
(7.9)
x 2 +UHxL
(7.10)
(7.11)
H=
+ UHxL = 2m
2m
(7.12)
Here, uHxL is a periodic function uk Hx + aL = uk HxL, which has the same period as the lattice.
This conclusion is true in any dimensions. For example, in 3D, we have Jr N = u Jr N expK k r O where uJr N is a 3D periodic function
This type of waves are known as the Bloch wave. They have some nice properties
The plane waves are a special type of Bloch waves with the function uHxL = constant.
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Phys463.nb
The Bloch wave is NOT an eigenstate of the momentum operator. In other words, it doesnt have a well-defined momentum (unless
uHxL = constant). However, the parameter k in the Bloch wave behaves very similarly to the momentum. We call k the lattice momentum.
Lattice momentum is not the momentum, but it is conserved in a lattice.
(7.13)
where a is the lattice constant. This operator shift our quantum system in real space by the lattice constant a.
Under translation by a, a quantum operator O changes as O Ta O Ta -1 . Therefore, for the Hamiltonian
Ta HHxL Ta -1 = HHx + aL
(7.14)
Because
2
HHxL = -
x 2 +UHxL
(7.15)
2m
and
2
HHx + aL = -
x 2 +UHx + aL = -
2m
x 2 +UHxL
(7.16)
2m
(7.17)
In other words,
Ta HHxL = HHxL Ta
(7.18)
so
@Ta , HD = 0
(7.19)
If two operators commute, we know that we can find common eigenstates of these two operators. For Ta and H, this means that we can find a set
of (complete orthonormal) basis k HxL, such that
H k HxL = k HxL
and
Ta k HxL = k a k HxL
(7.20)
Here, we used the fact that H is an Hermitian operator, so that its eigenvalues must be real. For Ta , because it is a unitary operator, its eigenvalue
must be a complex with absolute value 1.
Define
uk HxL = - k x k HxL
(7.21)
(7.22)
Therefore,
k HxL = uk HxL k x
(7.23)
Here k is known as the crystal momentum. The corresponding eigenenergy is n,k , which satisfies
(7.24)
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53
(7.25)
7.3.1. value of k?
The crystal momenta are only well-defined modulo G, where G is a reciprocal vector.
Therefore, we can limit the crystal momentum to the first Brillouin zone without loss of information (e.g. for a 1D system, - a k < a).
(7.26)
Define k ' = k + G
It is easy to check that un,k' HxL = un,k' Hx + TL where T is any lattice vector.
un,k' Hx + TL = un, k'-G Hx + TL - G Hx+TL = un, k'-G HxL - G x = un,k' HxL
Therefore, n k HxL = un k' HxL k' x is also a Bloch wave function with crystal momentum k '
n k HxL = un k' HxL k' x = n,k' HxL
(7.27)
(7.28)
(7.29)
(7.30)
Conclusion: as long as k and k ' differs by a reciprocal lattice vector G, we can write a Bloch wavefunction with crystal momentum k as a Bloch
wavefunction with crystal momentum k '.
In other words, crystal momentum is only well defined modulo G
Fig. 3. Dispersion relation n HkL shown in extended zone, reduced zone and periodic zone. (Figure 4 in text book page 225).
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Phys463.nb
We can plot the eigen-energy n,k as a function of k in the first Brillouin zone. This way of plotting n,k is known as the reduced Brillouin zone (See
figure b above)
7.3.4. Folding, Reduced Brillouin zone and extended Brillouin zone for free particles without lattices
We know that plane waves is a special case of Bloch waves (where the periodic potential is V = 0). Therefore, we can present the dispersion of a
free particle = 2 k 2 2 m in the same way (in the reduced BZ and periodic BZ).
The can be achieve using the following procedures:
start from the dispersion HkL = 2 k 2 2 m,
then move the curve in the regions H2 n - 1L a < k < 2 n a to - a < k < 0 and move the curve in the regions 2 n a < k < H2 n + 1L a to
0 < k < a.
So we get the figure below.
This construction is known as Brillouin zone folding. Similarly, the reverse procedure is known as unfolding. We can unfold the reduced
Brillouin zone to get the extended Brillouin zone, going back to the case - < k < + and get one single curve with k 2 2 m for a free particle.
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7.3.5. Folding, Reduced Brillouin zone and extended Brillouin zone for free particles without lattices
In the presence of a lattice, we can also unfoldthe extended Brillouin zone to get an extended Brillouin zone. (see figure 3.a above).
Extended zone is often used when the lattice potential is very weak and thus can be treated as a small perturbation. The dispersion in extended
zone is close to k 2 2 m dispersion of a free particle (without a lattice background). So when lattice is very weak, we can use this extended zone to
see how the k 2 2 m dispersion evolves into the band structure of n HkL.
7.4. Why we have two different types of materials: conductors and insulators?
insulators
0 conductors
(7.31)
Strictly speaking, we can only distinguish insulators from conductors at T = 0. The value of at room temperature doesnt matter in this
definition.
In practice, one cannot really reach T = 0. So we go to very low T, and check whether the resistivity increases or decreases as T is reduced.
If increases exponentially as T goes down, expHD kB TL, we say that the system is an insulator.
Why exponential? This will be answered at the end of this section.
p - p0
(7.32)
= -e E t
eE
=-
k - k0
(7.33)
For Bloch waves, k is the crystal momentum. From this equation, we find that if we apply an electric field, electrons increase their crystal
momentum (moving to the -E direction). If we wait long enough time, the system shall reach the static limit,
eE
0=
=t
= 0, so that
k - k0
-
(7.34)
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56
So
eE
k = k - k0 = -
(7.35)
For a partially filled bands, this implies that total momentum of all electrons will be non-zero if E 0. So we got a electric current. Since an E-field
induces an electric current in this material, this is an conductor.
d p
H2 L V
d
H2 Ld
=2
d k
Volume of one BZ
H2 L V
=2
H2 L V
d
2
=
H2 Ld
(7.36)
H2 Ld
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The second class of semi-metal referees to materials in which two energy bands touch each other (and one can not separate them due to some
symmetry reasons). See the figure below. If the lower band is fully filled and the upper band is empty, the system is also called a semi-metal. The
most well-known example of this type is Graphene.
-2
-2
-1
-2
The dispersion for Bloch waves n HkL is NOT 2 k 2 2 m, but we can use 2 k 2 2 m to fit the dispersion of a band near the chemical potential (for
Fermi liquids, only electrons near the chemical potential contributes to thermodynamics). Here the mass m is our fitting parameter. If we obtain
this mass via fitting the band structure, this mass is in general different from the true electron mass. To distinguish this mass with electron mass,
we call it the effective mass.
We mentioned in previous lectures that if one applies the Fermi liquid theory in a real metal, the experimental data can be explained very well, if
one assumes that the mass of electrons is NOT me , but some effective mass. This is the reason why different materials have very different
effective masses. In addition to the band structure, electron-electron interaction will also renormalize the value of the effective mass.
(7.37)
(7.38)
kB T
At zero T, there is no electron on the conduction bands and the valence bands are fully filled. So is infinity. At finite T, electrons will have some
probability to go to the conduction bands (thermal excitations), and they can give us some conductivity.
This finite T conductivity is known as thermal activation, which means that at T = 0 the conductivity is dead (zero), but by increasing temperature,
the conductivity shows up (or say the conductivity is activated by thermal fluctuations).
The probability for an electron to jump to the conduction band is proportional to expJ-
D
kB T
Here, D is the energy cost to put an electron to the upper band (the gap) and kB is the Boltzmann constant.
The conductivity is proportional to the number of electrons in the conduction band, i.e. proportional to the probability of having electrons up there
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58
D
number of electrons in the conduction band exp -
(7.39)
kB T
1
=
exp
(7.40)
kB T
In experiments, one can measure at different temperature and then plot ln as a function of 1 T. This plot should be a straight line for an
insulator, and the slope is the energy gap D.
0 0<x<a
U0 -b < x < 0
(7.41)
For this potential, we can solve the Schrodinger equation in the region 0 < x < a and -b < x < 0 separately and they try to match to boundary
conditions at x = 0 and a.
2
-
(7.42)
2m
x 2 HxL = HxL
(7.43)
2m
The solution contains two plane waves with wave vector K and -K
1 HxL = A K x + B - K x
(7.44)
2 m
(7.45)
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2
2m
59
(7.46)
(7.47)
HxL = HxL
(7.48)
2m
So we have
Q=
2 m HU0 - L
(7.49)
and
So we have,
1 ' Hx = 0L = 2 ' Hx = 0L
(7.50)
A+B=C+D
(7.51)
K A-K B=QC-QD
(7.52)
and
For x = a, the left hand side H0 < x < aL has wave function
1 HxL = A K x + B - K x
The right hand side Ha < x < a + bL can be determined using the Bloch theorem
Hx + a + bL = HxL kHa+bL
(7.53)
(7.54)
Therefore,
3 HxL = 2 Hx - a - bL kHa+bL
(7.55)
Now, after we learned how to get the wave function on both sides of x = a, we can write down the boundary conditions as
A K a + B - K a = kHa+bL IC -Q b + D Q bM
K A K a - K B - K a = kHa+bL IC Q -Q b - D Q Q bM
(7.56)
(7.57)
7.5.5. Determine .
(7.58)
K A-K B=QC-QD
(7.59)
A K a + B - K a = kHa+bL IC -Q b + D Q bM
K A K a - K B - K a = kHa+bL IC Q -Q b - D Q Q bM
We have four equations and four unknowns, and we can write these equations in a matrix form
(7.60)
(7.61)
60
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1
K
1
- K
-1
-Q
-1
Q
K a
- K a
- kHa+bL -Q b
- kHa+bL Q b
K K a - K - K a -Q kHa+bL -Q b Q kHa+bL Q b
A
0
B
0
=
C
0
D
0
(7.62)
For this equation to have nonzero solution, the determinate of the 44 matrix must be zero.
det
1
K
1
- K
-1
-Q
-1
Q
K a
- K a
- kHa+bL -Q b
- kHa+bL Q b
=0
(7.63)
K K a - K - K a -Q kHa+bL -Q b Q kHa+bL Q b
This means that
Q2 - K 2
cos kHa + bL = cos K a cosh Q b +
sin K a sinh Q b
(7.64)
2KQ
Notice that both K and Q are determined by the energy . This equation give us a relation between and k, which is the dispersion relation.
In general, this equation is hard to solve. Here we consider a special case where U0 + and b 0 and Q2 a b 2 = P (the peaks in the potential
are delta functions).
Because Q =
2 P b a . As b 0,
Q2 b
cos k a = cos K a +
2K
We know that K =
sin K a = cos K a +
Q2 -K 2
2KQ
Q2 K .
sin K a
(7.65)
(7.66)
aK
2 m /, so
2m
cos k a = cos
P
a+
2m
sin
2m