Lattice Dynamics - 1

Book References:
Solid state Physics by A. J. Dekker
Solid State Physics by D. S. Blakemore
So far whatever we studied in the previous chapter:
We considered the lattice to be static, i.e., atoms are static in their
positions at any temperature.
In actual case all atoms vibrate at any temperature from their
equilibrium position.
We start with the derivation of mode vibration in terms of dispersion
relation; We’ll discuss the simplest one first which is a linear monatomic
lattice, where you will have one type of atoms of mass ‘m’ spaced at,
say ‘a’ distance.
Dispersion relation in linear monatomic lattice
un, un+1 and un-1 are displacements of nth,
(n+1)th and (n-1)th atoms from their
equilibrium positions respectively
We make some basic assumptions:
• The chain is infinite (we’ll discuss about finite chain later on)
• The atoms are held to each other by some massless spring (you may
consider it as the interatomic bonding. When atoms vibrate, spring provides
the restoring force to bring the atom back to its equilibrium position.
• The force of vibration is in elastic limit, i.e., Hooke’s law is satisfied (This
is quite justified as the displacement is much less than the interatomic
separation ‘a’, i.e., atoms can not break the interatomic bonding by the
vibration).
• Vibration effect is to nearest neighbour only (there may be little effect
however).
• Harmonic approximation-at any temperature equilibrium position is not
disturbed (actually not true though-anharmonicty is mostly present).
The Derivation
We assumed that Hooke’s law is obeyed. With this and the assumption of
nearest neighbour approximation, force on nth atom can be written as
𝑚ω2ϋn = -α (un –un+1) - α (un –un-1), where ω is the frequency of lattice
vibration wave and α is the Hooke’s constant or force constant.
With plane wave approximation, un can be written as
un = A exp (ikx – ωt), where A is the amplitude of vibration and k is the
un = A exp (ikna – ωt), wave vector and x = na.
un+1 = A exp [ik(n+1)a – ωt] and un-1 = A exp [ik(n-1)a – ωt]
Then ύn = -iω un and ϋn = - ω2 un
We can write
- 𝑚ω2 un = α (un+1 + un+1 - 2un)
𝑚ω2 = α (2 − un+1/un − un+1/un)
= α (2 - eikna - e-ikna)
= α (2 – 2coska)
= 2α (1 – coska)
= 4αsin2ka/2
or, ω2 = (4α/m)sin2ka/2
or, ω = ± (4α/m)1/2sinka/2 = ± ω0 sinka/2, where ω0 = (4α/m)1/2
This is the dispersion relation (ω vs k relation) for linear monatomic
lattice, which is a sine function.
ω vs k plot

-2π/a -π/a 0 +π/a +2π/a

k
For k = 0
ω=0

k = π/a, ω = ω0 = (4α/m)1/2 , the maximum frequency that can be propagated in a

lattice.
For continuum model of solid, v = ν λ = (ω/2π)(2π/ k) = ω/k, or ω = v k
Dispersion relation for continuum solid
[v is velocity, ν is frequency of lattice wave and λ is wave vector,
k = 2π/ λ or λ = 2π/ k]
k ≥ π/a → 1st Brillouin zone, π/a k ≥ 2π/a → 2nd Brillouin zone
However, all essential properties of lattice dynamics is contained in the 1st Brillouin
zone only, no need to go for higher zones.
So, ω vs. k plot for continuum would be straight lines (shown as a and b in the fig.)
So, by introducing periodicity of lattice the dispersion relation is a sine function.
Group Velocity and phase velocity of lattice waves
Group velocity vg = dω/dk
Phase velocity vp = 𝜔/k
ω = (4α/m)1/2sinka/2
vg = dω/dk = (4α/m) 1/2(coska/2)/a/2 = (αa2/m) 1/2(coska/2) = v0 coska/2
v0 is the velocity of wave in continuum model of lattice.
For k = 0, vg = v0, for k = π/a, vg = 0, i.e., group velocity vanishes at the edge of the Brillouin zone, whereas it is maximum at the centre
of the zone.
vp = ω/k = (4α/m)1/2(sinka/2)/k
= (αa2/m) 1/2(sinka/2)/ka/2
For k = 0, vg = v0, for k = 2π/a, vg = 0, i.e., phase velocity vanishes at the edge of the second Brillouin zone, whereas it is maximum at
the centre of the zone.
These velocities vs. k plots are shown in the fig. in next slide.
Vg going to zero gives interpretation as waves getting diffracted back from the zone boundary, another way of interpreting Bragg
diffraction.
The facts are justified as phase velocity concerns the velocity of the signature of the wave, whereas group velocity is the velocity of
the wave packet.
vg is going to zero at k = π/a but vp at k = 2π/a as the tail of the wave still remains to vanish at k= π/a
Finite lattice
The dispersion relation (ω vs. k relation) that we derived was for infinite lattice, i.e., when the no. of
atoms in the linear chain N → α.
This is true for the lattice as N is a very large number and equation of motion holds for all but 2 end
atoms.
Let us now discuss the mode vibration for finite lattice. There are two boundary conditions to deal
with finite lattice:
I. Fixed end atom boundary condition or standing wave approximation
When two end atoms are fixed wave propagates from 1st atom to the last and then comes back to generate
standing wave in the lattice.
The minimum wavelength that can be propagated is λ = 2a (from λ/2 = a) ≈ 10-10 m and maximum frequency MHz
range which can be propagated in a lattice.
In this case u0 = 0 and uN = 0
u0 = 0 = (A1eikX0 + A2 e-ikX0), i.e., A1 = -A2
uN = 0 gives A1eikNa – A1 e-ikNa = 0, i.e., sinkNa = 0
or, k = jπ/(Na) = j π/L, where L is the length of the lattice and j an integer (1, 2, 3 etc).
So in this model allowed values of wave vectors are:
k = π/Na, 2π/Na……….. π/a
So, for example, with 5 atoms in a chain allowed modes will be 5:
π/5a, 2π/5a, 3π/5a, 4π/5a and π/a (which is 5π/5a)
Next, we discuss about the second boundary condition
II. Periodic boundary condition
In this, we assume the lattice in the form of a ring, i.e., the 0th atom is tied to
the Nth atom as shown in the fig. in next page.
So, we can write un = un+N r, Aeikna = A eik (n+N)a
or, eikNa =1, i.e., kNa = 2jπ, or k = 2jπ/(Na), j =
k = 2π/(Na), 4π/(Na), ………., (N/2)2π/(Na), N has to be considered as an
even number.
The no. of allowed modes in both the assumptions will be same as in the
second one we’ll have wave propagating along clockwise and anticlockwise
direction (