Lattice Vibration

It is well known that the Heisenberg's uncertainty principle

accounts for the vibration of atoms (in a real crystal) around their
equilibrium position even at absolute zero temperature.
At absolute zero temperature the energy of each atom is known as
zero point energy with the amplitude of vibrations known as zero point
amplitude.
The amplitude of vibrations of the atoms around their equilibrium
position starts increasing when the temperature of the crystal is
increased.

(a) w

Fig.(a) The atoms in a crystal at absolute zero temperature with zero point motion of atoms with
displacement from the equilibrium position
Fig (b) The atoms in a crystal at room temperature with increased amplitude of vibrations of atoms with
displacement from the equilibrium position.

In a real crystal atoms are not bounded to their equilibrium

positions only, but the motion of one atom also affects the motion of
neighbouring atom.
Thus when one atom of a crystal vibrated about the equilibrium
position the neighbouring atom also start vibrating and so the next
neighbouring atom. In this way when an entire group of atoms vibrate,it
is referred to as a Lattice vibration.
The forces which lock the atoms in a crystal to their equilibrium
position are directly proportional to their displacements from equilibrium
position in the elastic limit and therefore we assume that atoms are being
bound by elastic springs between them.
This assumption is known as Harmonic approximation where we
have assumed the particles (atoms) of a crystal being coupled by an ideal
elastic spring and the atoms vibrate about the equilibrium position
under a simple harmonic oscillation (like a simple harmonic oscillator).
The lattice vibration character is highly dependent on the -

(a) Number of atoms in unit cell of crystal (Monoatomic, Diatomic,

Triatomic etc.),
 b) Symmetry of the crystal,
(c) Type of chemical bond between the atoms,
(d) Crystal defect concentration.

Atom connected via

Atom in a crystal an elastic spring

The model of a simplest lattice showing the elastic coupling between the neighbouring atoms.

Note: In our further discussion we want to study the characteristics of

elastic vibrational motion of the crystal lattices by considering the case of
one dimensional monoatomic and di-atomic chain of atoms. In reality the
crystal is a 3D structure but to simplify the problem we have reduced the
system to lower dimension (1D) and if required then we can generalize
the results to 2D and 3D.
 Vibrations of One Dimensional Monoatomic chain of atoms

Consider infinite 1D-chain of identical atoms, cach

an
having the same
mass m, and that the distance between the
cquilibrium position of nearest
neighbouring atoms is a. The atoms are connected by the ideal elastic
springs. The 1D-chain of atoms is assumed to be lying along x-axis

Un-2 Un-1 Wn+l Un+2

Atoms in 1D chain of atoms

The model of a linear (1D) monoatomic lattice

Let the x-coordinates of the (n+1)th, nth, (n-1)th atoms
Xnna, Xn-1=(n-1)a,. similarly let Unt1, un, Un-1
are
Kn+1=(n+1)a,
representS the
displacements of the (n+1)th, nth, (n-1)th atoms respectively. These displacements
arise due to excitation in vibrational motion of the
atoms.
Within the elastic limit it is assumed that the
restoring forces acting between the
nearest-neighbour atoms are linear. Here we consider nearest neighbor interaction onty.
Since the n" atom is connected to
(n-1)" and (n+1)" atoms by two springs, it experiences
opposite forces each one of which is proportional to net
displacements of the
springs. Thus force on n" atom due to (n-1)" and (n+1)" atoms can be written incorresponding
terms of (u
4n-1) and (une1-4n) i.e. the extensions produced in the
springs connected with the n atom.
1) P(u,-u,-) to the left from the spring on its left
(u) B(4,-4, )to the right from the spring on its right
where B is spring constant.
The net force acting on the n" atom

F. f-h
B(.,)-P(u, -u,)
-(+, -2u,) (1)
 According to Newton's second law of motion Eqn.(1) can be rewritten as

m = =B(4, +,-24) 2)
dt
The solution of above
equation of motion can be assumed as
travelling waves (1.e.
the displacements produced in atoms are in the form of travelling
waves) as -

nUge"(ot-kna)

3)
Similarly corresponding expressions for (n-1) and (n+1)" atoms are:
n-1 = Ugelot-k(n-1)a]
(4)
Un+1 =
Uoe lot-k(n+1)a]
(5)
Where k i s wave vector.

Substituting these value in equation (2) we get,

-

mo =
B(e-ika +eka-2)
=Ble-ka/2 eika/2
- sin

4
(6)
Since frequency w should always be positive irrespective of sign of k, we always take
magnitude of RHS i.e.

(7)
Above relation in Eqn.(7) is known as
Dispersion relation. This dispersion curve is shown in Fig.
below, which is periodic in nature with a period of 21t/a and symmetric about the origin at k=0.

First Brillouin zone!

Fig. Dispersion relation for a 1D monoatomic chaln of atoms,

showing periodic curve.

Now we will examine some simple cases of this Dispersion relation,

1. If the Frequency of oscillations is very low - This case is often regarded as Long
wavelength limit also. In this limit k-0 which implies that, sin (ka/2)- (ka/2). This
reduces the Dispersion relation in Eqn.(7) to

(8)
Thus the Phase velocity

(9)
and the Group velocity

(10)

Thus in long wavelength limit, phase velocity and group velocity are equal and the
dispersion relation is linear. This is the case where discrete chain of atoms behaves as if
it is continuous line. In fact, long wavelengths in the system do not respond to
discreteness of the system.
2. 1f the Frequeney of oseillations is high - In the high frequency limit, the phase velocity

and group velocity are no longer equal as compared to the previous case. Using the
Eqn.(7) we obtain,

Phase velocity
- sin (11)

Group velocity (12)

It is clear from the above equations that both group and phase velocities are a
function of frequency. This kind of medium is dispersive in nature. (Note: Dispersion
refers to a phenomenon in which group/phase velocity of a wave travelling through a
medium is dependent on its own frequency and such a medium is known as Dispersive
medium.)
1. If the Frequency of oscillations is maximum i.e. at frequency o = 0max = 4B
Forthis we have k =
I or = 2a
In this limit

Group velocity Vg =0 and vp =tfinite

Since group velocity represents the transfer of signal or its energy, the statement vg =0
means that at this frequency limit no energy or signal is being propagated and wave is
standing wave.
Thus only the frequencies (o=w i l l propagate through the linear lattice. Hence

lattice behaves like a low-pass filter which transmits it the frequencies between Oand 48
m
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