UNIT 7 LATTICE DYNAMICS

Structure

7.1 Introduction
Objectives
7.2 Dynamics of a Chain of Identical Atoms: Simple Bravais Lattice
7.3 Vibrations of a Chain of Two Different Types of Atoms: Bravais Lattice with
a Basis
7.4 Summary
7.5 Terminal Questions
7.6 Solutions and Answers

7.1 INTRODUCTION

In Unit 6, you studied about the propagation of elastic waves in a solid and found that
the corresponding dispersion relation (relation between angular frequency and wave
vector) is linear. We assumed that solid is homogeneous and behaves as a continuous
medium. This is a valid assumption so long as the wavelength of the elastic waves is .
much greater than interatomic separation. A more general analysis of wave
propagation in a solid must consider it as a collection of discrete atoms arranged along
a periodic lattice.

From your school physics, you are familiar with the phenomenon of wave
propagation. You may recall that when a mechanical wave travels through a fluid, its
(fluid's) constituent molecules begin to vibrate about their respective equilibrium
positions. Moreover, since a wave transports energy, propagation of wave essentially
means propagation of phase. A similar situation is observed in solids. When
mechanical, thermal or electrical energy is supplied to a solid, its constituent atoms
are set into vibration about their respective equilibrium sites resulting into wave
propagation. rc

In this unit, you will learn about wave propagation through monatomic and diatomic
crystals made of discrete atoms. As such, these are 3-D systems. However, it is
instructive to first consider vibrations of particles arranged in a straightline. Can you
say why? It involves simpler mathematics and leads to better physical understanding.
That is, a 1-D system exhibits all essential features of a 3-D system. In Sec. 7.2, you
will learn t o ~ b t a i nand analyse the dispersion relation and characteristics of a linear
chain of identical atoms and would thus be able to identify the different modes of
vibration. In Sec. 7.3, you will study the vibrations of a chain of two different types of
atoms, i.e., 1-D Bravais lattice with a basis. You will discover that the dispersion
relation of the diatomic lattice exhibits some unique features, in addition to those
exhibited by the dispersion curve of a monoatomic lattice. The vibrations of atoms in
a crystal determine its thermal properties, X-ray scattering, neutron scattering etc.
As such, the atomic vibrations in a crystal require quantum mechanical formulation.
The quantum of these vibrations is called phonon. You will learn about phonons in
your post-graduate classes and discover that neutron scattering from a crystal is
analysed in terms of the number of phonons exchanged with the lattice. Such studies
gives us vital information about crystal structure and lattice dynamics.

Objectives
After studying this unit, you should be able to:
obtain dispersion relations for monoatomic and diatomic crystal lattices;
identify acoustic and optical branches;
Crystal Binding and
Elastic Properties discuss the characteristics of acoustic and optical branches of the dispersion
curve; and
solve numerical problems based on these concepts.
- - - - - -

7.2 DYNAMICS OF A CHAIN OF IDENTICAL ATOMS:

SIMPLE BRAVAIS LATTICE
A solid can be modelled as a 3-D coupled spring-mass system (Fig. 7.1). However, for
simplicity, we consider a lattice shown in Fig. 7.2. Note that it consists of a large
number of equally spaced, identical particles of mass M held together by elastic
springs, each of force constant K, in a linear array. These atoms can vibrate along '
the
chain or at right angle to the chain. That is, the motion can be longitudinal or
transverse. We first consider longitudinal motion. Let us choose n~ atom as the origin.

I I
I ,nth atom I
Fig 7.1: A solid modelled as a
system of balls
connected by springs

Before you start studying this

section we would like you to go
through the relevant units of the
Oscillations and Waves (PHE-02)
course.

O I
Fig. 7.2: A chain of masses Mconnected by springs a) at equilibrium positions xn = nu ; and b) at
displaced positions xn = nu + un
The mathematical analogy of We assume that the last atom is joined to the first so as to form a closed loop. This
spring mass system suggests that enables us to visualize the linear chain as endless and thereby all atoms have identical
forces between atoms obey environment. We denote the equilibrium spacing between the atoms by a.
Hookes' law and the energy of
interaction between any two
atoms will be a function of the From Unit 5 of Oscillations and Waves (PHE-02) course, you may recall that if the nth
interatomic distance. You may atom is displaced from its equilibrium position, its equation of motion can be written
recall that this type of as
interaction is known as the
centralforce interaction.

where u, denotes the displacement of the 'n atom from its equilibrium position. It is
small compared to the interatomic distance. Note that at any instant of time, the
 coordinate of the nthatom will be given by x, = na + u,. Further note that in writing Lattice Dynamics
the equation of motion of the n' atom (Eq. (7.1)), we have assumed that the force on
the n" atom is proportional to its relative displacements from the nearest neighbours
1 only. This is known as harmonic approximalion and holds well so long as u, << a.

1 To solve Eq. (7.1) we take a solution in the form of progressive wave:

where A is amplitude of the wave, x:(= nu) denotes the equilibrium coordinate of the
n'h atom, k is wave number and o is angular frequency. You must note that solution
given by Eq. (7.2) is possible only because of the translational symmetry of the lattice
and is valid for longitudinal wave propagation along the linear array of atoms.

Substituting Eq. (7.2) in Eq. (7.1), we get:

- o244 exp [- i(ot - kna)] = ~ { e x[-p i ( o t - k (n + ])a)]- 2 exp [- i(ot - kna)]

+exp[-i(ot-k(n-l)a)]) . -
dun = - d i a ex& i(mt -b:)]
dt
On dividing throughout by exp [- i (or - h a ) ] , this expression simplifies to and

= 2K (cos ka - 1)
or

&
,' a + ,-fka
= cos ka
2
so that the expression relating angular frequency and wave vector k of longitudinal
wave is given by

(7.3)

type of atoms. Note that we have taken modulus of the sine function to ensure that
angular frequency is always positive. Let us pause for a while and see what can be
inferred from Eq. (7.3).

it compare with the value of o for a spring-mass system?

o is independent of n, which means that all atoms would lead to the same
algebraic relation between o and k. Moreover, this relation is unique, i.e.
corresponding to each k, there is a definite o.It means that the oscillations are
uncoupled and correspond to normal modes. (Recall from PHE-02, Block-1 .)
X
For o = 0, we have k = 0 and o = om,, for k = f-. This shows that the
a
frequencies of all the normal modes lie in the range - nla < k < nla. This range of
k values defines the boundaries of the first Brillouin zone for a 1-D crystal lattice.
You may now like to answer an SAQ.

51
 1
Crysta Binding and
Elastic ~ r o ~ e r t i e s Spend
3 min.
SAQ 1
, Determine the number of normal modes i.e. possible number of k-values in the range
X 7c
- - 5 k r - for a linear chain of N identical atoms.
a a
I

I [Hint: Start from the fact that all atoms are identical, i.e. un= u ~ + N . ]
I
For transverse motion, you can write the equation of motion in the nearest
neighbourhood interaction and solve it to obtain the dispersion relation. We will only
quote the result, without going into details:

f
In gene al, for a linear chain of
identica particles, there will be
one Ion itudinal iind two
transver branches corresponding where
to two i dependent mutually
.OT = (2) 112

Note that the dispersion relation for transverse mode is similar to that for the
longitudinal mode. However, WOT < coo,+.

Fig.7.3: Normal mode frequencies for a linear chain of atoms

Now refer to Fig. 7.3, which depicts the dispersion relations for transverse as well as
longitudinal modes. You will note that
the transverse branch lies below the longitudinal branch; and
wave numbers corresponding to points A, B, C on longitudinal branch correspond
to the same frequency. The same holds for transverse waves.
\
Before proceeding further, we would like you to solve an SAQ.
Spend
5min. SAQ2
dw 0
The group velocity and phase velocity are defined as vg = - and v p =- . Starting
dk k
from Eq. (7.3), show that for ka << 1,

What is the significance of the above relation?

You may also note that the dispersion curve is periodic in k-space and it exhibits Lattice Dynamics
reflection symmetry around the origin. Can you guess what might be the cause of
these features? If you are thinking of translational symmetry of the 1-D lattice, you are
right. To investigate the role of translational symmetry, if we replace k by

with rn = k1, k2, . .., in Eqs. (7.3) and (7.4), we find that these equations remain the
same. That is, the state of vibration of a linear array of identical atoms corresponding
to a wave vector k will be identical to the state corresponding to the wave vectors k,,,
specified by Eq. (7.5). In other words, waves specified by k and k,,,are generated by
the same kind of atomic motion. It implies that to have one-to-one correspondence
between the states of vibration of a lattice and the wave vector k, the latter must be
confined to a range of values of width 2xla and this range is invariably taken as

Note that positive values of k correspond to waves propagating in the +ve x-direction.
Similarly, negative values of k specify waves moving in the negative x-direction. As
pointed out earlier, the range of the k specified by Eq. (7.6) is known as thefirst
Brillouin zone. The second Brillouin zone is defined by

--2X < k l - - -X, and

Higher order Brillouin zones can be similarly specified. However, note that the total
width of any one zone is the same (Fig. 7.4).

2nd zone
LI A

1 zone
bI1

-I' 2ndzone '

Fig.7.4: First two Brillouin zones in the dispersion curve due to monatomic lattice
Yet another interesting feature of the dispersion relation (Eq. (7.3)) is that no wave
propagating in a linear chain can have frequency greater than ooL for the
longitudinal mode. To convince yourself about this statement, solve the following
SAQ.

SAQ 3 Spend
A longitudinal wave is propagating along a linear monatomic chain. Calculate the 7 min.

group velocity and phase velocity of this wave if its frequency is o = ooL= 2

Comment on the results.

 Crystal Binding and
Elastic Properties
Solving SAQ 3, you must have noted that in a monatomic chain, waves only with
frequencies less than COOL can .propagate.
. -
In other words, waves having frequencies
greater than COOL(or wavelength shorter than 2a) cannot propagate down a monatomic
linear chain. It means that linear chain behaves as a low pass filter because it can only
transmit waves whose frequencies are in the range 0 < co < COOL.

So far we have discussed vibrational modes of a linear lattice of equally spaced

identical atoms. This signifies a simple Bravais lattice. However, as you know, a large
number of solids are defined by a Bravais lattice with a basis. And the results obtained
in Sec. 7.2 do not hold for this slightly complex case. You will now learn how a chain
with basis can be described.
-

7.3 VIBRATIONS OF A CHAIN OF TWO DIFFERENT

TYPES OF ATOMS: BRAVAIS LATTICE WITH A
BASIS

~ In the 1-D case, there are two possible ways to create a chain with a basis:
r The atoms are placed at equal distances but alternate atoms have different masses;
A simple Bravais lattice can r All atoms are of equal mass but the distances between them are not uniform.
be generatedby the trans'ation Here we will consider the first case as it provides a model for ionic crystals. Let
of a unit cell - containing one
particle. A Bravais lattice with atomic masses with a basis be denoted by M and rn (< M ) as shown in Fig. 7.5. As
a basis is generated by a before, we suppose that the distance between the nearest neighbours is a. We can
simple translation when two write down the equation of motion for longitudinal vibrations for the masses M and rn
different atoms are translated as
together.

1 and

rI a -" rl
r
I Q ;
I
I
I
I
I

I I I I I
I I I
I I
I
I I I I I
1 (n-1)th ! nth 1 I
I atom I atom ! I

Fig.7.5: A chain of unequal masses connected by springs a) at equilibrium position X: = nu ; and

b) at displaced positions X, = na + un
The general solution of Eqs. (7.8) and (7.9) can be assumed to be of the form

where a is a complex number giving relative amplitude and phase. For a diatomic
chain of atoms consisting of two different types of atoms, this solution can be written
as
where a is a complex number giving relative amplitude and phase. For a diatomic Lattice Dynamics
chain of atoms consisting of two different types of atoms, this solution can be written
as

-i(ot-hf)
U, = Ae for mass M

and

unkl= Aae -;(ol-k.xf*, ) for mass m.

You should note that in a
diatomic chain, solutions of
Note that the first expression represents a wave of amplitude A propagating only equations of motion of two
through particles of mass M. The second equation represents a wave (of same masses differ bv a factor a.
frequency and wavelength) of different amplitude propagating through particles of which accounts for the relative
mass m. amplitude and phases of the
vibration of two types of
atoms. In other word, this
Substituting these solutions in Eqs. (7.8) and (7.9) respectively, we get takes care of the fact that two
different atoms have different
-2 Me-(-)= -'[at-k(n+l)D] - e -'(at-ha) +ole -i[at-k(n-l)D]] amplitudes of vibration.

and

On simplification, we get

-w2M = 2K(acos ka-1) (7.1Oa)

and

- a o 2 m = 2K(cos ka-a).

These can be rewritten as

2K-w2M = 2 K a coska (7.1 la)

and

a(2K - w2m)= 2K cosku.

On rearranging terms and using Eq. (7.1 1a) in Eq. (7.1 1b), we get

-2K cos ka - 2K - 02.M

2K-02m 2Kcoska '

On cross-multiplication, we obtain a quadratic equation in w2:

rnM w4 - 2K(M + m) w2 + 4K2 (1 - cos2 ka) = 0
or
The roots of a quadratic
mMw4 -2K(M+m)w2 + 4 K 2 s i n 2k a = 0 . equation of the form

&+bx+c=0
The roots of this equation are given by
are given by
Crystal Binding and
Elastic Properties

Since we consider only positive value of o , we have two values of w for a given value
of k. Therefore, Eq. (7.1 3) gives two dispersion relations for a I-D Bravais lattice with
a basis. You would recall that for a simple I-D lattice, we obtained only one value of
o for a given value of the wave vector. So, if we plot angular frequency as a function
of wave vector, we will obtain two branches (Fig. 7.6).
If we replace k by

where j = *I, *2, ..., the displacements and dispersion relations remain unchanged.
That is, thestate of vibration of the lattice corresponding to a wave vector k is
identical to the state corresponding to any of the wave vectors k + -.jn Therefore, for
a
one to one correspondence between the state of vibration of the lattice and the wave
vector k, the latter must be restricted to a range of values nla. The range of the first
Brillouin zone in this case is

Note that width of Brillauin zone for a lattice with'a basis is half of that for a simple
lattice.

Fig.7.6: Normal mode frequencies of a chain of two types of atom. A t A the two types of atoms are
oscillating in opposite phases with their centre of mass at rest; at B the lighter mass m is
oscillating and M i s at rest; and at C, M is oscillating and m is at rest

Further for k = 0,

and
 Lattice Dynamics
The branch which correspond to a non-zero value of o for k = 0 is called optical
branch. Can you guess the genesis of this nomenclature? It is because the frequencies
in this branch are of the order of infrared frequencies. The branch corresponding to
o = 0 for k = 0 is called acoustical branch because the corresponding frequencies are For of k, we use binomial
of the order of acoustical or supersonic vibrations. expansion for the expression under
radical sign in Eq. (7.13) and retain
For small values of k, that is, for k + 0, we have sin ka = ka and frequencies only linear term in Pa2.This gives
corresponding to optical and acousticalbranches are obtained by simplifying Eq.
(7.13): m~
This gives, on simplification,

and Since ka << 1, we can neglect the

second term in the parenthesis to obtain

The root corresponding to negative sign

Note that for the acoustical branch, the angular frequency is proportional to the wave gives
vector, as in case of the simple lattice. However, for optical branch, angular frequency
is maximum for k = 0 and decreases parabolically as IkI increases.

Note that in-between the optical branch and the acoustic branch, there is a b@d of
frequencies which cannot propagate in a diatomic chain. However, you may also note
that for m = M, this forbidden band disappears and we get o versus k curve similar to
monoatomic cliain (Fig. 7.3).

The solution (7.16) corresponds to point A in Fig. 7.6; M and rn oscillate out of phase
with respect to each other. Their centre of mass is at rest and the frequency is given by
the spring constant 2K and the reduced mass, p = Mm/(M+m).

The solution (7.1 7) represent long wavelength sound waves in the neighbourhood of
the point 0 in Fig. 7.6 and the velocity of sound is
For two types of atom,
corresponding to Eq. (7.16),
(7.1 8) what matters is the mean
density.

In this case, both types of atoms oscillate with the same amplitude and phase and the
result is essentially the same as for a chain of single type of atom.

Let us now sum up what you have learnt in this unit.

7.4 SUMMARY

The arrangement of atoms in a solid may be visualised as a microscopic spring-

mass system.

A monatomic linear chain of N atoms can be considered equivalent to a system of

N coupled harmonic oscillators and the resulting o vs k characteristics shows that
o is independent of the position of the atom and corresponding to each k there is a
definite o.
Crystal Binding and
Elastic Properties For a diatomic linear chain, the o vs k characteristic has two distinct branches;
optical and acoustic branches and the width of the Brillouin zone is half of that for
a simple Bravais lattice.

7.5 TERMINAL QUESTIONS . Spend I 5 min.

1. The maximum value of the frequency of longitudinal wave propagating in a linear

monatomic chain is 1014Hz. The mass of an atom in the chain is 30x kg and
0

interatomic separation is 1.2 A . Calculate Young's modulus of the chain.

2. The unit cell size of NaCl is 5.6 A , and Young's modulus, Y in [loo] direction is
5 x 1 0 ' ~~ m - Estimate
~ . the wavelength at which electromagnetic radiation is
strongly reflected by a NaCl crystal.
(Atomic weight: Na = 23, C1= 37).

7.6 SOLUTIONS AND ANSWERS

Self-Assessment Questions (SAQs)

1. We have

u, = Aexp[- i(ot - h a ) ] (i)

Since all atoms are identical, we can write u, = UN+, SO that

A exp [- i(wt - h a ) ]= A exp [- i(ka - wt(n + N)U

This expression simplifies to

ikNa
=1 (ii)

so that we have

kNa = 2rtp

or

N=-,2 7 ~ ~ (iii)
ka

where p is an integer.

2 rt
We know that the spread of k is - from -nla 5 k 5 rtla. Using this result in (iii),
a
we get p = N. It means that there are N possible values of k.

2. From Eq. (7.3), we get

ka
o = moL sin -
2

ka ka
For ka << 1, we have sin- =- . Therefore, we have
2 2
 Lattice Dynamics

Since oOL
and a are constant, we have

V K = v,,

It means that for small k, a linear chain of atoms acts as a dispersionless medium.
Moreover, in the long wavelength sound limit, group velocity (doldk) is equal to
the phase velocity. This is expected because long wavelengths would not be
sensitive to discreteness of atomic arrangement.

3. From Eq. (7.3), we have

ka n
for longitudinal wave propagating at frequency ooL.
Thus we can write, -= -
2 2'
Now, the group velocity,

do a ka
vg -
- - - cos -
= ooL (from Eq. (7.3))
dk 2 2

ka n
(since -= - )
2 2

And phase velocity,

-
--OoL = finite

Thus, the group velocity and phase velocity of the longitudinal wave is not the
same when the value of its frequency is maximum. Further, the zero value of the
group velocity implies that, at this frequency, no energy is transported by the
wave. That is, the condition gives rise to a standing wave.

Terminal Questions (TQs)

1. For longitudinal wave propagating in a linear monatomic chain, the maximum

frequency is given as
Crystal Binding and
Elastic Properties
where K is the force constant and M is the mass of the atom. Further, the Young's
modulus for a linear chain is given as
K6 a l a 2
Y= ; (where a is the interatomic separation)
6 ala

(ii)
Substituting (ii) in (i), we get

(iii)

Given that M = 30 x 1 0-27kg; moL = 1014S-I; a = 1.2 x 1 0-lo m.

Substituting these values in (iii), we get

= 07.5 x 10'' Nm-'.

2. The extension of NaCl along [loo] may be considered as a set of linear chains in
parallel where lateral forces have been ignored. With this assumption, Young's
modulus, Y is related to the atomic spacing d as
d2
Y= a:( K6d / d 2 is force per unit area and M / d is the linear strain
6dld

The situation corresponds to the optical mode (k = 0) for which

Given that M = 37 x 1.66 x kg, rn = 23 x 1.66 x kg, c = 3 x lo8 ms-I,

and d = 2.8 x 10-lo m.
On substituting these values in (i) above, we get