1

Physics 7440, Solutions to Problem Set # 7

1. A+M 9.1
First, its useful to note that within the Bragg plane kk = 0. So the energy within the plane is of the form

~2 2
(k ) = 0K/2 + k |UK |. (1)
2m
Therefore the minimum energy of the lower band is

min 0
= K/2 |UK |, (2)

and the minimum energy of the upper band is

min 0
+ = K/2 + |UK |. (3)

Then, if < 0, we have F < min

, and the Fermi surface does not intersect the Bragg plane.

(a) When 0 < < 2|UK |, we have F > min min

, and F < + , so the Fermi surface intersects only the lower
band. Putting F = (k ), we obtain the equation

~2 2
= k . (4)
2m
Solving for k we have
r
2m
k = . (5)
~

(b) For > 2|UK |, F > min

, so the Fermi surface intersects both bands. Defining 2 to be the value of k
for the lower band where the Fermi surface intersects the Bragg plane, we have
r
2m
2 = . (6)
~
We then define 1 to be the same, but for the upper band. Setting F = + (1 ), we have

~2 2
0K/2 |UK | + = 0K/2 + + |UK |. (7)
2m 1
Solving for 21 gives
2m  
21 = 2|U K | . (8)
~2
Therefore we have the desired result:
4m
(22 21 ) = |UK |. (9)
~2
2. A+M 9.3

(a) We begin by recalling the general form of the Hamiltonian we wrote down in class for the nearly free
electron problem:
X ~2 k 2 X
H= |kihk| + V (K)|k + Kihk|. (10)
2m
k k,K
 2

(Here, V (K) is the same as Ashcroft & Mermins UK .) We are assuming that V (K) is real, so in particular
V (K) = V (K). We are interested in the following states,
|1i = |ki (11)
2
|2i = |k (1, 1, 1)i (12)
a
2
|3i = |k (1, 1, 1)i (13)
a
2
|4i = |k (2, 0, 0)i, (14)
a
which are degenerate when k = kW we will assume that k kW , so we can use degenerate perturbation
theory to find the energies. We need to work out the degenerate perturbation theory effective Hamiltonian,
which is a 4 4 matrix with elements
[Heff ]ij = hi|H |ji, (15)
where H is the periodic potential [the second term in Eq. (10) above]. The diagonal matrix elements are
given entirely by the kinetic energy (as usual we assume V (K = 0) = 0), and are
[Heff ]ii = 0i , (16)
0i
where is defined in the statement of the problem in A+M. To calculate the off-diagonal matrix elements,
we note that
hk|H |k i = V (k k ). (17)
We use the notation
 
Uijk = V K = (2/a)(i, j, k) , (18)
where we represent, say, negative i by putting a bar over the i. For example,
 
U100 = V K = (2/a)(1, 0, 0) . (19)
We note that, by cubic symmetry
U1 U111 = U111 = U111 = U111 = , (20)
and
U2 U200 = U200 = U020 = U002 = . (21)
With these definitions in hand, we can work out all the matrix elements to find
0
1 U1 U1 U2

0
U1 2 U2 U1
Heff = , (22)
U1 U2 03 U1
U2 U1 U1 04
and so the eigenvalues are given by the roots of the determinant (characteristic polynomial) written down
in A+M.
We need to explicitly evaluate the determinant at k = kW , where 0i = W . We can do this using expansion
by minors and the familiar formula for the determinant of a 3 3 matrix. We have
(W ) U1 U1 U2

U1 (W ) U2 U1
det (23)

U1 U2 (W ) U1
U2 U1 U1 (W )

(W ) U2 U1 U1 U2 U1
= (W ) det U2 (W ) U1 U1 det U1 (W ) U1 (24)
U1 U1 (W ) U2 U1 (W )

U1 (W ) U1 U1 (W ) U2
+ U1 det U1 U2 U1 U2 det U1 U2 (W ) (25)
U2 U1 (W ) U2 U1 U1
h i
= ( W + U2 )2 ( W + U2 )2 4U12 , (26)
 3

where the last line follows upon some tedious algebra, or much less tedious calculation using Mathematica!
(Of course Mathematica can also just evaluate the determinant of the 4 4 matrix directly, without using
the expansion by minors.) Setting this expression to zero gives the energies given in Eq. (9.46) of A+M.
(b) Here, we proceed as before, but first we have to find the other values of k where the unperturbed energies
are degenerate with that for k = kU . Because the U point intersects only two Bragg planes, there will be
three degenerate states. (This is in contrast with the W point considered above, which intersected three
Bragg planes, and where there were four degenerate states.) The states are:

|1i = |kU i (27)

2
|2i = |kU (2, 0, 0)i (28)
a
2
|3i = |kU (1, 1, 1)i. (29)
a
Proceeding as above, the effective Hamiltonian is now a 3 3 matrix. We concentrate on k = kU , so
the diagonal matrix elements are all the same and are equal to U = ~2 kU
2
/2m. The off-diagonal matrix
elements are evaluated as above and we find

U U2 U1
Heff = U2 U U1 . (30)
U1 U1 U

Again, to find the energies we need to find the roots of the characteristic polynomial

(U ) U2 U1
= (U ) U2 (U )2 + U2 (U ) 2U12 = 0.
  
det U2 (U ) U1 (31)
U1 U1 (U )

There are

= U U2 (32)
1 1
q
= U + U2 U22 + 8U12 , (33)
2 2
as desired.

3. (a) Write |ni |ri, where r = na, and n = 0, . . . , N 1. The Hamiltonian is

N
X 2 N
X 1
|nihn + 1| + H.c. t



HT B = t |nihn + 1| + H.c. . (34)
n=0,2,4,... n=1,3,5,...

In this expression, n + 1 is to be understood modulo N , because of the periodic boundary conditions. So,
for example |(N 1) + 1i = |N i = |0i.
(b) In the case t = t , we can write the tight-binding Hamiltonian in a much simpler form, which corresponds
to using a single-site unit cell. We have
N
X 1


HT B = t |nihn + 1| + H.c. . (35)
n=0

To solve this, we define the Fourier transform

1 X ikan
|ni = e |ki. (36)
N k

Here the sum on k is restricted to the first Brillouin zone |k| /a, and k takes on the discrete values
k = 2m/N a for integer m. To be even more precise, the allowed values of k are:
2 4 4 2
k = , + , + , , , . (37)
a a Na a Na a Na a Na
 4

HkL
2

k
-3 -2 -1 1 2 3

-1

-2
FIG. 1: Plot of the band structure of the 1d chain, for the case t = t . The plot is in units where t = 1 and a = 1. The k-states
below the gray-shaded region (below F = 0) are filled, the others are empty.

Note that we exclude k = /a. The reason is that it is equal to k = /a modulo the addition of a
reciprocal lattice vector, and thus is not a distinct crystal momentum.
Putting the Fourier transform into the Hamiltonian we have
N 1
t X X h ikan ik a(n+1) i
HT B = e e |kihk | + H.c. (38)
N n=0
k,k

X h 1 NX 1


i
= t eian(kk ) eik a |kihk | + H.c. (39)
N n=0
k,k
X h
i
= t k,k eik a |kihk | + H.c. (40)
k,k
X
= 2t cos(ka)|kihk|. (41)
k

We therefore have the energy (k) = 2t cos(ka). We need to fill up this band structure with electrons until
the system is half-filled. An easy way to do this is to notice that the band structure is symmetric about
zero energy. That is, for a wavevector k with energy (k), there is a corresponding wavevector k = k + /a,
with (k ) = (k). This implies there are exactly as many k-states below zero energy as there above zero
energy, and, therefore half-filling corresponds to choosing the Fermi energy F = 0. The band structure,
and the filled states, are plotted in Fig. 1.
(c) In the case t 6= t , its convenient to think in terms of a two-site unit cell, and start with the expression for
the Hamiltonian given in Eq. (34). Instead of writing the states as |ni, we define states with a different
labeling as follows:

|n, 1i = |2ni (42)

|n, 2i = |2n + 1i, (43)

where n = 0, . . . , N/2 1. Here, n can be thought of a unit cell label, and the index 1,2 tells us which site
were looking at inside the unit cell.
Because we have periodic boundary conditions, we have |N/2, ii = |0, ii, where i = 1, 2. In terms of these
states, the Hamiltonian is
N/21 h
X
i
t |n, 1ihn2| + H.c. t |n, 2ihn + 1, 1| + H.c. .


H= (44)
n=0
 5

HkL
1.5

1.0

0.5

k
-1.5 -1.0 -0.5 0.5 1.0 1.5
-0.5

-1.0

-1.5

FIG. 2: Plot of the band structure of the 1d chain, for the case t 6= t . The plot is in units where t = 1 and a = 1, and we have
chosen t /t = 0.6. The lower band ( (k)) is completely filled, the upper band is completely empty.

We define the Fourier transform

1 X 2ikan
|n, ii = e |k, ii, (45)
Nc k

where Nc = N/2 is the number of unit cells. It can be checked that the |k, ii form an orthonormal basis,
that is hk, i|k , ji = ij kk .Here, k now only ranges over the reduced Brillouin zone, that is, |k| /2a.
This is because, using the two-site unit cell, the shortest Bravais lattice vector is now R = 2a, so the
shortest reciprocal lattice vector is K = /a. Putting the Fourier transform into the Hamiltonian we have
X X
H= |k, ii[H(k)]ij hk, j|, (46)
k i,j=1,2

where H(k) is a 2 2 matrix given by

t t e2ika
 
0
H(k) = 2ika . (47)
t t e 0

To get the energies and hence the band structure, we need to finish diagonalizing the Hamiltonian, and
this is accomplished by diagonalizing the 2 2 matrix H(k) for each k. The eigenvalues are
q p
(k) = |t + t e2ika |2 = t2 + (t )2 + 2tt cos(2ka), (48)

so we see that there are two bands. For concreteness, lets assume t < t, and write = t /t < 1. Then we
have
p
(k) = t 1 + 2 + 2 cos(2ka). (49)

The minimum value of + (k) occurs for k = /2a, where the cosine is 1, and is min + = 1 > 0.
Similarly, the maximum value of (k) is (1 ) < 0. This means the two bands are separated by a finite
amount, and there is a band gap (which vanishes precisely when t = t and = 1). Because each of the
two bands contains the same number of states, to be at half filling we must fill the lower band completely,
and leave the upper band empty. The band structure is plotted in Fig. 2.
(d) The crucial distinction between the cases t = t and t 6= t is the absence of a gap when t = t , and the
presence of a gap otherwise. This means that, when t = t , we have a Fermi surface (really only two
isolated points at k = /2a, but that is the 1d version of a Fermi surface). So the ground state when
t = t is a metal, and when t 6= t , its an insulator.
 6

b2

K1 K2

K2 K1

b1
K1 K2
FIG. 3: Drawing of the hexagonal Brillouin zone of the triangular lattice. (Remember that the underlying Bravais lattice for
the honeycomb lattice is a triangular lattice.) The primitive vectors b1 and b2 are shown. Some points in the zone are labeled.
The K1 point is the right-hand corner, and is equivalent to two other points (upper-left and lower-left corners), as one can
move among those corners by adding reciprocal lattice vectors. Similarly, K2 , which is the left-hand corner, is also equivalent
to two of the other zone corners. This tells us that there are in fact only two distinct zone corners. The point at the center of
the zone is the point. The coordinates of the K1 point are (4/3a, 0), and those of the K2 point are (4/3a, 0).

4. (a) The reciprocal lattice vectors are

2 1
b1 = (x y) (50)
a 3
4
b2 = y. (51)
3a
Its straightforward to check that these satisfy the desired property ai bj = 2ij . The Brillouin zone is
shown in Fig. 3.
(b) Labeling the two sites in each unit cell as suggested in the statement of the problem, we can write the
tight-binding Hamiltonian in the following form:
Xh i
H = t |R, 1ihR, 2| + |R, 1ihR + a1 a2 , 2| + |R, 2ihR + a2 , 1| . (52)
R

(c) We define the Fourier transform

1 X ikR
|R, ii = e |k, ii, (53)
Nc k
where the sum on k ranges over the Brillouin zone and i = 1, 2. Putting this into the Hamiltonian we find
X X
H= |k, ii[H(k)]ij hk, j|, (54)
k i,j=1,2

where H(k) is a 2 2 matrix given by

1 + eik(a1 a2 ) + eika2
 
0
H(k) = t . (55)
1 + eik(a1 a2 ) + eika2 0
 7

Hkx ,0L
3

kx
-4 -2 2 4

-1

-2

-3

FIG. 4: Plot of the band structure along the line ky = 0 from kx = 5/3 to kx = 5/3. The plot is in units where t = 1 and
a = 1. The two points where bands touch are the Dirac points, and are at the K1 point (on the right), and the K2 point (on
the left).

As in problem 3 above, the energies are simply the eigenvalues of the matrix H(k), so we have
q 2
(k) = t 1 + eik(a1 a2 ) + eika2  (56)
q  
= t 3 + 2 cos(k a1 ) + cos(k a2 ) + cos(k (a1 a2 )) . (57)

There are indeed two bands, one with all positive energies (+ (k)), and one with all negative energies
( (k)). Although it isnt obvious from looking at the expression, it turns out that the argument of
the square root above is always positive. This must be true on general grounds the eigenvalues of the
Hermitian matrix H(k) are real.
For ky = 0, the energies have the form
q  
(kx , 0) = t 3 + 2 cos(kx a) + 2 cos(kx a/2) . (58)

This is plotted in Fig. 4.

(d) Again, each of the two bands contains the same number of states. So, to be at half-filling, the lower band
must be completely full, and the upper band completely empty. The bands touch at = 0, so the Fermi
energy must be F = 0. Both the Dirac points shown above are then filled right up to the point, and are
empty above it, as is drawn in the statement of the problem.
As described in the caption of Fig. 4, the Dirac points occur at K1 and K2 , and there are two of them in
the Brillouin zone. Its important not to make the mistake of saying there are six Dirac points, one for
each zone corner. As explained in part (a), only two of the zone corners are inequivalent, and thus there
are only two Dirac points.