Phonon Theory for Low-Dimensional

Phonon Spectroscopy Project

Fundamentals of Phonon Theory

14.11.2008
 Fundamentals of Phonon Theory

Review of Solid State Physics Basics
(Crystal Lattice, Reciprocal Lattice, Bragg
Diffraction, Brillion Zones)

Formulation of Crystal Vibrations


(Harmonic Approximation)

First Brillion Zone, Group Velocity
• Acoustical and Optical Phonon Modes
• Quantization of Elastic Waves
• Phonon Momentum
14.11.2008
 Acoustical and Optical Phonon Modes
For crystals with single atom type and 1 atom per primitive cell the
number of phonon modes are straight forward.

x, y, z dimensions bring one longitudinal acoustical (LA) mode and two

transverse acoustical (TA) modes which we have already identified
with equation of motion.

However when the crystal lattice has 2 atoms per primitive cell
which are not identical (in position or atom type), the solution
for the equation of motion alters and results in additional modes
called optical modes.

The number of optical phonon modes in a crystal is 3p-3.

14.11.2008
 Acoustical and Optical Phonon Modes

Total potential energy for one dimensional lattice becomes:

U harm
total
1
2 s
{[ 2
] [
= C∑ u( s ) − v( s ) + v( s ) − u( s+1) ]}
2

(here C is taken to be the same constant for two different interactions)

14.11.2008
Acoustical and Optical Phonon Modes

Taking the derivative wrt displacement gives the equation of motion:

2
d us ∂U harm
M1 2 = − s
= −C(2us − v( s−1) − v( s ) )
dt ∂us
2
d vs ∂U harm
M2 2 = − s
= −C(2vs − u( s) − u( s+1) )
dt ∂vs
(Just think of the interaction energy of atom s for each type )

14.11.2008
Acoustical and Optical Phonon Modes
We know that harmonic oscillator has time dependence in
(−iwt)
the form of e then

− M1w2us = C(2us − v( s−1) − v( s) )

− M 2 w2vs = C(2vs − u( s+1) − u( s) )

Which has travelling wave solutions in the form of :

u( s ) = ue
(isKa )
v( s) = ve(isKa )

Putting the general solutions to the original equation:

[ ] [
w2 M1ue(isKa) = Cu − 2e(isKa) + Cv e(i ( s−1)Ka) + e(isKa) ]
2
w M 2ve
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(isKa )
= Cv[− 2e ]+ Cu[e
(isKa ) (i ( s +1) Ka )
+e
(isKa )
]
Acoustical and Optical Phonon Modes
e (isKa ) cancels in both sides
[
w M1u = −2Cu + Cv e
2 ( −iKa )
+1]
w M v = −2Cv + Cu[e
2
2
( +iKa )
+1]
The homogenous linear equations have solutions only if
the determinant of coefficients of u and v vanishes:

2C − w M1 2
[
−C e ( −iKa )
+1 ] =0
−C e[ ( +iKa )
+1] 2C − w M 2 2

Which brings:

w4 M1M 2 − 2C(M1 + M 2 )w2 + 2C[1 − cos(Ka)] = 0

14.11.2008
 Acoustical and Optical Phonon Modes
Rather than looking at exact solution, this time we will
settle for looking at approximate and exact solutions in
Brillion zone boundaries. (Ka<<1 and Ka=±π)
For small K:
1  1  2 2  1 1 
w = C
2
K a w = 2C
2
+ 
2  M1 + M 2   M1 M 2 

Acoustical Phonons Optical Phonons

For Ka=±π:
 1   1 
w = 2C 
2
w = 2C
2

 M1   M2 
u M 
The solution for K=0 in original equation brings:
14.11.2008
= − 2 
v  M1 
Acoustical and Optical Phonon Modes
Plot of the
solution to the
equation of
motion

Some experimental
data from the
literature

14.11.2008
Acoustical and Optical Phonon Modes

If the crystal system has two different atoms with opposite

charges, optical phonons cause polarization in the lattice.
These polarizations can be excited with electric field and
magnetic field components of the light wave. This is the
reason for the name optical.
In acoustical modes the atoms move together wrt acoustical
vibrations so that they are called acoustical phonons.
14.11.2008
 Quantization of Elastic Waves
The quantization of energy of phonons is analogous to that of photons:
1
ε = (n + )hw
2
(See quantum mechanical solution for harmonic oscillators in Griffiths
Chapter 2.3.1 and in Kittel Appendix C)

Quantization of atomic displacement:

The quantization of atomic displacement can be formulized as follows:
We consider the standing wave condition: u = u0 cos(Kx) cos(wt)
1 ∂u 2
The kinetic energy density in a crystal is given by:
ε k = ρ( )
2 ∂t
14.11.2008 Where ρ is the mass density of the crystal.
 Quantization of Elastic Waves
Quantization of atomic displacement:
Integration wrt volume of the 1
crystal brings:
Ek = ρVw u0 sin (wt)
2 2 2

4
1
When we obtain time average: E = ρVw u0
t
k
2 2

8
The kinetic energy in any harmonic oscillator
is half of total energy in time average:
1
4(n + )h
1 1 1 2
(n + )hw = ρVw u0
2 2
u02 =
2 2 8 ρVw
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 Phonon Momentum
Even though phonons do not have a physical momentum, they
interact with photons, electrons and neutrons as if they carry
a momentum of hK .

For example without phonon interaction photons would

diffract from crystal lattice as follows (Remember tutorial #1)

k' = k + G
If the photon generates a phonon in the system:

k'+K = k + G
If a phonon is absorbed during the diffraction process:

k' = k + G + K
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 Change in the Overall Outline
3 Weeks
Fundamentals of Phonon Theory

Phonon Heat Basics of free

4-5 Weeks Capacity, DOS, 2-3 Weeks
electron gas and
Debye Theory, Heat Capacity of
Basics of Thermal Electron Gas
Conductivity

1-2 Weeks 3-4 Weeks

Electron Phonon Interactions Superconductivity and BCS theory

Phonon behavior and electron Advanced Concepts on STJ’s and

phonon interactions in low Their Application on Phonon
14.11.2008 dimension systems
28.10.2008 Spectrometry 14