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C12T (Solid State Physics) Topic - Elementary Lattice Dynamics (Part - 1)

This document is a lecture summary on elementary lattice dynamics (part 1) given by Dr. Avradip Pradhan of the Physics Department at Narajole Raj College. It introduces lattice dynamics and normal modes of vibration in crystalline solids. It then analyzes the vibration of a 1-dimensional monatomic and diatomic lattice chain using classical mechanics. The analysis derives the dispersion relation and explores features like the dispersion curve, Brillouin zone boundaries, and long wavelength limit behavior.

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0% found this document useful (0 votes)
123 views11 pages

C12T (Solid State Physics) Topic - Elementary Lattice Dynamics (Part - 1)

This document is a lecture summary on elementary lattice dynamics (part 1) given by Dr. Avradip Pradhan of the Physics Department at Narajole Raj College. It introduces lattice dynamics and normal modes of vibration in crystalline solids. It then analyzes the vibration of a 1-dimensional monatomic and diatomic lattice chain using classical mechanics. The analysis derives the dispersion relation and explores features like the dispersion curve, Brillouin zone boundaries, and long wavelength limit behavior.

Uploaded by

Pfano Marandela
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
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Dr.

Avradip Pradhan,
Assistant Professor,
Department of Physics,
Narajole Raj College, Narajole.

C12T (Solid State Physics)


Topic – Elementary Lattice Dynamics (Part – 1)
Introduction:
The basis of crystal structures is often described in terms of ions for the
interpretation of the properties of solids. The valence electrons are considered to
have been placed in the force field of the lattice of ions. The word “ions” stands
for ions in ionic crystals, ion cores in metals and covalent crystals and atoms in
a rare gas solid. The roles of ionic and electronic motions are crucial to the
determination of the properties of solids. While some properties depend heavily
on the electronic motion, several others are closely linked to the ionic dynamics.
Lattice heat capacity, thermal expansion and hardness are some examples of
properties that belong to the latter class. In this e-report, a classical theory will
be developed to describe small vibrations of atoms in crystalline solids in terms
of normal modes (independent motions of characteristic frequency) of motion of
constituent ions. In a normal mode all the ions move with well-defined
amplitude and phase. A normal mode has the same amplitude in each cell, but
varies from one unit cell to the other across the crystal like a wave with a certain
wave vector. Such kind of elastic wave is called a lattice wave and the vibration
with which it is associated is commonly known as lattice vibration.

It can be seen that, no meaningful error can be introduced by assuming that the
electrons remain in their ground state at any moment for the respective ionic
configuration, because the ions move so slowly on the scale of velocities of
relevance to electrons. This simplifies the calculation of the potential energy of
ions, enabling us to write the equations of motion of ions that are crucial to the
determination of the normal modes of vibration.

Vibration of a 1-dimensional Monatomic Lattice Chain:


Let us consider the simplest crystal which can be a 1-dimensional infinite linear
chain of crystal with one atom in the primitive cell (shown Fig. 1). This is
equivalent to a linear chain of primitive cells, with one atom in each of them.
If we wish to describe the vibrations of the chain we are confronted with the

PAPER: C12T (Solid State Physics)


TOPIC(s): Elementary Lattice Dynamics (Part – 1)
Dr. Avradip Pradhan,
Assistant Professor,
Department of Physics,
Narajole Raj College, Narajole.

problem of accounting appropriately the motion of ions in the middle and the
motion of two ions at the ends. The broad feature of the motion may still be
obtained by considering only the nearest neighbour interactions and ignoring the
ends. The results of such a calculation are most acceptable when the number of
atoms is large. If we denote the displacement of an ion at any moment from its
site in the static lattice by , the effective potential energy of a chain of inter-
ionic separation , in the harmonic approximation is given by

Here is the force constant between nearest-neighbour atoms and will differ for
longitudinal and transverse waves. So, the restoring force on the ion sitting at
site will be given by . Therefore the
equation of motion of the atom having mass will be

Fig. 1

We are looking for solutions with all displacements having the time
dependence as , where is the frequency of the lattice wave or elastic
wave. This gives us . So, the equation of motion becomes

PAPER: C12T (Solid State Physics)


TOPIC(s): Elementary Lattice Dynamics (Part – 1)
Dr. Avradip Pradhan,
Assistant Professor,
Department of Physics,
Narajole Raj College, Narajole.

We incorporate the spatial part of the wave as where is the


equilibrium position of the atom situated at site . Therefore, ,
and so on, and we obtain

or

or )

Therefore, we obtain . Here modulus has been used just to


avoid the negative value of the root since the frequency cannot be negative.

The maximum frequency is observed at . It is important to


note that has not appeared in the final expression of indicating that the
equation of motion of every atom gives the same algebraic relation between
and . This relation is known as the dispersion relation and the plot of vs is
called as the dispersion curve (shown in Fig. 2).

Fig. 2

PAPER: C12T (Solid State Physics)


TOPIC(s): Elementary Lattice Dynamics (Part – 1)
Dr. Avradip Pradhan,
Assistant Professor,
Department of Physics,
Narajole Raj College, Narajole.

Features of the Dispersion Curve. We are interested in the range of that is


physically significant for elastic waves. The range of independent values of is
specified by – or . This range is the first Brillouin
Zone of the linear lattice, as we have seen before. We may treat a value of
outside these limits by subtracting the integral multiple of that will give a
wavevector inside these limits. Let us suppose lies outside the first zone, but a
related wave vector defined as lies within the first zone, where
is an integer. Then the displacement ratio between two successive atoms
becomes . We notice that is nothing but a
reciprocal lattice vector . Thus by subtraction (or addition) of an appropriate
reciprocal lattice vector from , we always obtain an equivalent wave vector in
the first zone.

At the Brillouin Zone boundaries, the solution of does not represent a


travelling wave, rather a standing wave. At , is given by .
This is a standing wave, as according to whether is an even or an
odd integer. The wave moves neither to the right nor to the left. This situation is
equivalent to Bragg’s diffraction of X-rays. When Bragg’s condition is satisfied
a travelling wave cannot propagate in a lattice, through successive reflections
back and forth, a standing wave is set up at the Brillouin Zone boundaries.

The transmission velocity of a wave packet is the group velocity, given by the
expression which is the gradient of the frequency with respect to .
This is the velocity of energy propagation in the medium. So, from the

dispersion, we obtain the group velocity as . This is zero at


the zone boundary where . Here the wave is a standing wave and we
expect zero net transmission velocity for a standing wave.

Long Wavelength Limit. In the limit of small values ( , more often


referred to as the long wavelength limit, in the dispersion relation may

PAPER: C12T (Solid State Physics)


TOPIC(s): Elementary Lattice Dynamics (Part – 1)
Dr. Avradip Pradhan,
Assistant Professor,
Department of Physics,
Narajole Raj College, Narajole.

be replaced with in the first approximation. The dispersion relation would


then read as

We infer that the frequency varies linearly with the wave vector for small values
of the wave vectors. This behaviour is clearly evident in Fig. 2. The behaviour
of elastic waves in continuum is of exactly similar nature. In the long
wavelength limit of the waves where the wavelength is much larger than the
interatomic spacing or the lattice constant , the medium behaves as an elastic
continuum since these waves pass smoothly through the medium with a

constant group velocity . The chain of atoms under this condition


acts like a heavy elastic string.

Vibration of a 1-dimensional Diatomic Lattice Chain:

Fig. 3

We consider a crystal where atoms of mass lie on one set of planes and atoms
of mass , lie on planes interleaved between those of the first set (shown in Fig.
3). It is not essential that the masses be different, but either the force constants
or the masses will be different if the two atoms of the basis are in non-
equivalent sites. Let denote the repeat distance of the lattice in the direction
normal to the lattice planes considered. We treat waves that propagate in a

PAPER: C12T (Solid State Physics)


TOPIC(s): Elementary Lattice Dynamics (Part – 1)
Dr. Avradip Pradhan,
Assistant Professor,
Department of Physics,
Narajole Raj College, Narajole.

symmetry direction such that a single plane contains only a single type of ion.
This situation creates a basis with two non-identical atoms.

We write the equations of motion again under the assumption that each atom
interacts only with its nearest-neighbour atoms and that the force constants
are identical between all pairs of nearest-neighbour atoms. The displacements of
atoms are denoted by , , … and of atoms , by , ,
…etc.

Therefore the equations of motion of the two atoms will be written as

Again we look for travelling wave solutions of the type and


. So, the equations of motion now become

These are two homogeneous linear equations with two unknowns and .
These unknowns are basically the amplitudes of the two atoms. Now from
elementary linear algebra, we know that these equations will have a solution,
only if the determinant of the coefficients of and vanishes. We therefore
need

or

We can solve this equation exactly for , but it is simpler to examine the
limiting cases near the zone centre ( ) and at the zone boundary .

PAPER: C12T (Solid State Physics)


TOPIC(s): Elementary Lattice Dynamics (Part – 1)
Dr. Avradip Pradhan,
Assistant Professor,
Department of Physics,
Narajole Raj College, Narajole.

For small values of we approximately write and the two


roots are given by

and

So, looking for the dispersion relation for a diatomic chain, we obtain two
different solutions known as “branches”. The first solution is called the Optical
Branch and the second solution is called as the Acoustical Branch (shown in
Fig. 4). The Acoustical Branch gives at .

Fig. 4

At the zone boundaries , we get for Optical Branch and


for Acoustical Branch.

PAPER: C12T (Solid State Physics)


TOPIC(s): Elementary Lattice Dynamics (Part – 1)
Dr. Avradip Pradhan,
Assistant Professor,
Department of Physics,
Narajole Raj College, Narajole.

Features of the Dispersion Curve. The most prominent feature of the


dispersion curves shown in Fig. 4 is the manifestation of a frequency gap
between the acoustical and optical branches. This brings out the fact that a
diatomic linear chain acts as a band pass filter. It contrasts the behaviour of a
monatomic linear chain which was shown to act as a low pass filter. Other
features of the observed two branches representing two different types of
normal modes are discussed below.

Fig. 5

The frequency of the optical branch is nearly constant in the limit as


made out by the approximate nature of . But it decreases slowly as

increases, dropping to the value at the zone boundary. The acoustic branch
corresponds to the single branch, obtained for the linear chain of monatomic
atoms. The linear behaviour of vs in the limit of small (or long
wavelength) is in the limit of sound waves which are longitudinal and treat the
crystal as elastic continuum. We may, further, exploit the above treatment to
derive the state of ionic motions in the two branches, again for the same two
limiting cases. Substituting at , we have for the optical branch,

PAPER: C12T (Solid State Physics)


TOPIC(s): Elementary Lattice Dynamics (Part – 1)
Dr. Avradip Pradhan,
Assistant Professor,
Department of Physics,
Narajole Raj College, Narajole.

This relation shows that the movements of the heavy and light ions are out of
phase, i.e. they move towards each other or away from each other such that their
centre of mass remains at rest. This refers to the situation in ionic crystals where
such a motion of positive and negative ions may displace the centre of positive
charges with the centre of negative charges creating an electric dipole. The
oscillating electric dipole on interaction with the electromagnetic radiation may
absorb the radiation. From a rough calculation we can find that the frequency of
vibration of ionic crystals (e.g. NaCl, KBr, LiF) lies in the infrared region. That
is why ionic crystals are known to absorb infrared light. The results can be only
instructive as we have allowed the linear chain to produce only longitudinal
waves. In real crystals, there can be two transverse waves for each longitudinal
wave. Generally, the frequencies of all the modes are different with the
exception that the two transverse modes along directions of high symmetry in
the crystal are degenerate. The longitudinal and transverse vibrational modes of
a crystal can be clearly separated only in certain symmetry directions of
crystals. The modes for any arbitrary direction are mixed in character.

For acoustical branch at , we obtain , which shows that the two


atoms move in phase.

The state of motions of the ions in the optical and acoustical branches is
illustrated for a transverse wave in Fig. 5. The example of a transverse wave is
chosen since the difference between the motions of ions in the two branches is
more striking in appearance for the transverse motion. Though this motion is
not allowed in the linear chain, it is present in all real crystals.

The variation of the amplitude ratio with the wave vector can be seen in
Fig. 6. The state of motion at the zone end ( , the maximum ) can be
interpreted with the help of this figure. The light ions are at rest in the acoustical
mode while the heavy ions are at rest in the optical mode.

As we will see next, these two branches are called as Optical Phonons and
Acoustical Phonons in quantized picture of lattice vibration.

PAPER: C12T (Solid State Physics)


TOPIC(s): Elementary Lattice Dynamics (Part – 1)
Dr. Avradip Pradhan,
Assistant Professor,
Department of Physics,
Narajole Raj College, Narajole.

Fig. 6

Quantum of Lattice Vibration or Phonons:


The energy of a lattice vibration is quantized. The quantum of this energy is
called a phonon in analogy with the photon of the electromagnetic wave. In a
harmonic crystal, the atomic oscillators are treated analogous to the Planck’s
radiation oscillator. The energy of an elastic mode of angular frequency is
given by , when the mode is excited to a quantum number ,
which means that the mode is occupied by phonons. The term is called
the zero point energy of the mode (for ). It occurs for both phonons and
photons as a consequence of their equivalence to a quantum harmonic oscillator
of frequency .

PAPER: C12T (Solid State Physics)


TOPIC(s): Elementary Lattice Dynamics (Part – 1)
Dr. Avradip Pradhan,
Assistant Professor,
Department of Physics,
Narajole Raj College, Narajole.

We can quantize the phonon amplitude. Let us consider the standing wave mode
of amplitude . Here is the displacement of a volume
element from its equilibrium position at in the crystal. The energy in the
mode, as in any harmonic oscillator, is half kinetic energy and half potential
energy, when averaged over time. The kinetic energy density is therefore
, where is the mass density. In a crystal having a volume , the
volume integral of the kinetic energy is given by . The time
averaged kinetic energy is . So,

or

This relates the displacement in a given mode to the phonon occupancy of the
mode.

This concludes part 1 of this e-report.

The discussion will be continuing in the part 2 of this e-report.

Reference:
Introduction to Solid State Physics, Charles Kittel, Wiley

Elements of Solid State Physics, J.P. Srivastava, PHI Learning

(All the figures have been collected from the above mentioned reference)

PAPER: C12T (Solid State Physics)


TOPIC(s): Elementary Lattice Dynamics (Part – 1)

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