Homework # 4 – Solution

Problem #1
(a) The total energy of the wave is the sum of the kinetic energy Ekin and the potential energy
Epot. The kinetic energy is the sum of the kinetic energies of all atoms, i.e.
2
1 ⎛ du ⎞
Ekin = M ∑⎜ n ⎟ ,
2 n ⎝ dt ⎠

dun
where M is the mass of atoms and is the velocity of n-th atom. The potential energy is the
dt
potential energy of all the “springs” connecting atoms. For two atoms this energy is the same as
1
that for a harmonic oscillator, i.e. Cx 2 , where C is interatomic force constant and x is the
2
change in distance between the atoms from the equilibrium distance. Therefore, for atoms n and
1
n+1 having displacements un and un +1 respectively this energy is C ( un +1 − un ) . The total
2

2
potential energy is given by
1
E pot = C ∑ ( un +1 − un ) .
2

2 n
The total energy of the wave is therefore
2
1 ⎛ du ⎞ 1
= M ∑ ⎜ n ⎟ + C ∑ ( un +1 − un ) .
2
E = Ekin + E pot
2 n ⎝ dt ⎠ 2 n
(b) Time-averaged kinetic energy per atom is
2
1 ⎛ du ⎞ 1 1
M∑ ⎜ n ⎟ M ∑ ⎡⎣ Aω sin ( qna − ωt ) ⎤⎦ = MA2ω 2 ,
2
Ekin = =
2N n ⎝ dt ⎠ 2N n 4

1
where we took into account that ⎡⎣sin ( qna − ωt ) ⎤⎦
2
= .
2
Time-averaged potential energy per atom is
1 1
C ∑ ( un +1 − un ) = CA2 ∑ ⎡⎣cos ( q (n + 1)a − ωt ) − cos ( qna − ωt ) ⎤⎦ =
2 2
E pot =
2N n 2N n
1
2N
{ }
CA2 ∑ cos 2 ( q (n + 1)a − ωt ) + cos 2 ( qna − ωt ) − 2 cos ( q(n + 1)a − ωt ) cos ( qna − ωt ) =
n
1 ⎧1 1 ⎫ 1 ⎛ qa ⎞
CA ∑ ⎨ + − cos ( q(2n + 1)a − 2ωt ) − cos ( qa ) ⎬ =
2
CA2 ∑ {1 − cos ( qa )} = CA2 sin 2 ⎜ ⎟
2N n ⎩2 2 ⎭ 2N n ⎝ 2 ⎠
1
where we took into account that cos A cos B = [ cos( A + B ) + cos( A − B ) ] and that
2
cos ( q (2n + 1) a − 2ωt ) = 0 . Now using the dispersion relation for a monoatomic 1D lattice
 4C 2 qa
ω2 = sin ,
M 2
we arrive at
1
E pot = MA2ω 2
4
which proves that
Ekin = E pot .

(c) The total time-averaged energy per atom is given by

1
E = Ekin + E pot = MA2ω 2 .
2

Problem #2
As we know from class the frequency of vibrations in a diatomic 1D lattice is given by
2
⎛ 1 1 ⎞ ⎛ 1 1 ⎞ 4sin 2 qa
ω =C⎜
2
+ ⎟ ± C ⎜ + ⎟ − ,
⎝ M1 M 2 ⎠ ⎝ M1 M 2 ⎠ M 1M 2

where M1 and M2 are the atomic masses and a is the equilibrium distance between the two atoms.
(a) If M1 >> M2 we find that
2
C ⎛ 1 ⎞ 4sin 2 qa C C 4M 2 C ⎪⎧ ⎡ 2 M 2 ⎤ ⎪⎫
ω =
2
±C ⎜ ⎟ − = ± 1+ sin 2 qa ≈ ⎨1 ± ⎢1 − sin 2 qa ⎥ ⎬ .
M2 ⎝ M2 ⎠ M 1M 2 M2 M2 M1 M 2 ⎩⎪ ⎣ M1 ⎦ ⎭⎪

The two solutions have the form

2C
ω1 = sin qa
M1
that corresponds to the acoustical mode, and

2C ⎡ M2 ⎤
ω2 = ⎢1 − sin 2 qa ⎥ ,
M2 ⎣ M1 ⎦
that describes the optical mode. Both modes have small dispersions, and therefore there is a large
gap in the dispersion spectrum.
The displacements of atoms can be analyzed assuming q=0 (infinite wavelength). As we know
from the class for the acoustic branch A1=A2, so despite the significant difference in masses the
atoms vibrate with the same amplitude and the phase. For the optical mode
M 1 A1 + M 2 A2 = 0 ,
which implies that the center of mass of two atoms remains fixed and the two atoms move in out
of phase. Since M1 >> M2 the vibration amplitude of the heavy atom is much smaller than that of
the light one.
(b) For M1=M2=M we obtain for the vibration frequency

( )
2
⎛ 1 1 ⎞ ⎛ 1 1 ⎞ 4sin 2 qa 2C 2C
ω2 = C ⎜ + ⎟ ± C ⎜ + ⎟ − 2
= 1 ± 1 − sin 2 qa = (1 ± cos qa ) .
⎝M M ⎠ ⎝M M ⎠ M M M
There are two solutions. The first one
2C 4C qa
ω1 = (1 − cos qa ) = sin
M M 2
is identical to that for a 1D monoatomic lattice except the fact that q can vary only from zero to
π
which is the boundary of the Brillouin zone of the diatomic lattice. The second solution is
2a
2C 4C qa
ω2 = (1 + cos qa ) = cos .
M M 2
This solution is also identical to that of the monoatomic lattice. This can be seen by taking into
account that the Brillouin zone of the monoatomic lattice is twice big of the Brillouin zone of the
π
diatomic lattice. By making transformation q → q + we prove the statement.
a

Problem #3
C 10C

n−1 n n+1 a/2

The equation of motion for a 1D lattice shown above is given by

d 2un
M = 10C (un +1 − un ) + C (un −1 − un )
dt 2 .
d 2un +1
M = C (un + 2 − un +1 ) + 10C (un − un +1 )
dt 2
We are looking for the solution in the form of traveling mode for the two atoms:
⎡ un ⎤ ⎡ A1eiqna / 2 ⎤ −iωt
⎢u ⎥ = ⎢ iq ( n +1) a / 2 ⎥ e ,
⎣ n +1 ⎦ ⎣ A2e ⎦
which gives
−ω 2 MA1eiqna / 2 = 10C ( A2 eiq ( n +1) a / 2 − A1eiqna / 2 ) + C ( A2 eiq ( n −1) a / 2 − A1eiqna / 2 )
.
−ω 2 MA2 eiq ( n +1) a / 2 = C ( A1eiq ( n + 2) a / 2 − A2 eiq ( n +1) a / 2 ) + 10C ( A1eiqna / 2 − A2 eiq ( n +1) a / 2 )

Dividing the first equation by eiqna / 2 and the second equation by eiq ( n +1) a / 2 we obtain
⎡ Mω2 ⎤
⎢ 11 − −10eiqa / 2 − e − iqa / 2 ⎥
C ⎡ A1 ⎤
⎢ ⎥ ⎢ ⎥ = 0.
⎢ − iqa / 2 Mω2 ⎥ ⎣ A2 ⎦
⎢⎣ −10e − eiqa / 2 11 −
C ⎥⎦

At q=0 the exponentials are 1, and requiring the determinant of the matrix to be zero we find
2
⎛ Mω2 ⎞
⎜ 11 − ⎟ − 11 = 0 ,
2

⎝ C ⎠

22C
which gives two solutions ω1 = 0 and ω2 = corresponding to an acoustic and optical
M
modes respectively.
At q=π/2 the exponentials are +i and −i resulting in
2
⎛ Mω2 ⎞
⎜ 11 − ⎟ −9 = 0,
2

⎝ C ⎠

2C 20C
which gives two solutions ω1 = and ω2 = corresponding to the acoustic and optical
M M
modes respectively.
From the obtain values of frequencies at the center and at the boundary of the Brillouin zone for
both the acoustic and optical branches of lattice vibrations we can sketch the dispersion curves as
shown below

22C
M
20C
Optical M
ω

Acoustic 2C
M

-π/a 0 π/a
q