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ECE 407 Spring 2009 Farhan Rana Cornell University

Handout 20
Quantization of Lattice Waves:
From Lattice Waves to Phonons
In this lecture you will learn:
Simple harmonic oscillator in quantum mechanics
Classical and quantum descriptions of lattice wave modes
Phonons what are they?
ECE 407 Spring 2009 Farhan Rana Cornell University
Quantum Simple Harmonic Oscillator Review - I
2 2
2

2
1
2

x m
m
p
H
o
x
e + =
x
PE
( )
2 2
2

2
1
PE
2

KE x m x V
m
p
o
x
e = = =
Consider a particle of mass m in a parabolic potential
The quantum mechanical commutation relations are:
| | i p x
x
= ,
Define two new operators:
x
o
o
p
m
i x
m
a
2
1

e
e

+ =
x
o
o
p
m
i x
m
a
2
1

e
e

=
+
Hamiltonian operator:
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ECE 407 Spring 2009 Farhan Rana Cornell University
Quantum Simple Harmonic Oscillator Review - II
x
o
o
p
m
i x
m
a
2
1

e
e

+ =
x
o
o
p
m
i x
m
a
2
1

e
e

=
+
The quantum mechanical commutation relations are:
| | | | 1 , , = =
+
a a i p x
x

The Hamiltonian operator can be written as:
|
.
|

\
|
+ = + =
+
2
1

2
1
2

2 2
2
a a x m
m
p
H
o o
x
e e
The Hamiltonian operator has eigenstates that satisfy: n
{ ... .......... 3 , 2 , 1 , 0 = =
+
n n n n a a
n n n a a n H
o o
|
.
|

\
|
+ = |
.
|

\
|
+ =
+
2
1
2
1

e e
ECE 407 Spring 2009 Farhan Rana Cornell University
Lattice Waves in a 1D Crystal: Classical Description
A1D lattice of N atoms:
x a a
1
=

x
1
a n R
n

=
( ) ( ) ( )
( ) ( ) ( ) =
+ =
k j
k j k j
k j
k j k j EQ
t R u t R u R R K
t R u t R u R R K V V
, , ,
2
1

, , ,
2
1


Potential Energy:
( )

|
|
.
|

\
|
=
j
j
dt
t R du
M
2
,
2
KE

Kinetic Energy:
( )
( ) ( )
EQ
k j
k j
R u R u
V
R R K

c c
c
=
2
,
Choose the zero of energy so the constant term V
EQ
goes away
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ECE 407 Spring 2009 Farhan Rana Cornell University
A1D lattice of N atoms:
x a a
1
=

x
1
a n R
n

=
( ) ( ) ( ) =
k j
k j k j
t R u t R u R R K V , , ,
2
1

Potential Energy:
( )
k j k j k j j k
R R K
, 1 , 1 ,
2 , o o o o o o + =
+

Nearest-neighbor
interaction
is always a function of only the difference
( )
k j
R R K

,
k j
R R

( ) ( ) ( ) =
k j
k j k j
t R u t R u R R K V , ,
2
1

Lattice Waves in a 1D Crystal: Classical Description
ECE 407 Spring 2009 Farhan Rana Cornell University
Lattice Waves in a 1D Crystal: Classical Description
The energy for the entire crystal becomes:
( )
( ) ( ) ( ) +
|
|
.
|

\
|
=
+ =
k j
k j k j
j
j
t R u t R u R R K
dt
t R u d
M
E
, ,
2
1
,
2

PE KE
2

( ) ( )
( )
| |
( )
( )
( )
( )
( ) ( )
( ) ( )
( ) ( ) ( ) { t q U t q U e t q U
e
t q u
e
t q u
e
t q u
e
t q u
e e
q u
e e
q u
e e q u t R u
q
R q i
q
R q i R q i
q
R q i R q i
q
t q i R q i t q i R q i
q
t q i R q i
n
n
n n
n n
n n
n
, , ,
2
,
2
,

2
,
2
,

2 2

Re ,
*
FBZ in
.
FBZ in
.
*
.
FBZ in
.
*
.
FBZ in
.
*
.
FBZ in
.

= =

+ =
+ =
+ =
=

e e
e
The atomic displacement can be expanded in terms of all the lattice wave modes:
Atomic displacements
coupled in the PE term
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ECE 407 Spring 2009 Farhan Rana Cornell University
Lattice Waves in a 1D Crystal: Classical Description
Take the expansion in terms of the lattice wave modes:
And plug it into the expression for the energy:
( )
( ) ( ) ( ) +
|
|
.
|

\
|
=
k j
k j k j
j
j
t R u t R u R R K
dt
t R u d
M
E , ,
2
1
,
2
2

( )
( ) ( )
=
|
|
.
|

\
|
j q
j
dt
t q dU
dt
t q dU NM
dt
t R u d
M
FBZ in
*
2
, ,
2
,
2

( ) ( ) ( ) ( ) { t q U t q U e t q U t R u
q
R q i
n
n
, , , ,
*
FBZ in
.

= =
The KE term becomes:
The PE term becomes:
( ) ( ) ( )
( )
( ) ( ) t q U t q U
q NM
t R u t R u R R K
q k j
k j k j
, ,
2
, ,
2
1
*
FBZ in
2

=
e
where: ( ) ( ) |
.
|

\
|
= =
j
R q i
j
a q
M
e R K
M
q
j
2
.
sin
4 1
1 2
.
2

o
e
ECE 407 Spring 2009 Farhan Rana Cornell University
From Classical to Quantum Description
( )
( ) ( ) ( ) +
|
|
.
|

\
|
=
k j
k j k j
j
j
t R u t R u R R K
dt
t R u d
M
E , ,
2
1
,
2
2

So we have finally:
( ) ( )
( ) ( ) ( ) (

+ =
FBZ in
* 2
*
, ,
2
, ,
2
q
t q U t q U q
NM
dt
t q dU
dt
t q dU NM

e
Going from classical to quantum description:
( ) ( )
( )
( ) t R p
dt
t R du
M
t R u t R u
n
n
n n
,
,
, ,

The atomic displacements become operators:

Commutation relations are:
( ) ( ) | |

i t R p t R u
n n
= , , ,
Lattice wave amplitudes
uncoupled in the PE term
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ECE 407 Spring 2009 Farhan Rana Cornell University
From Classical to Quantum Description
( ) ( ) ( )
( )
( )
( )
=
=
FBZ in
.
FBZ in
.
,

,
,
,

, ,
q
R q i
j
j
q
R q i
j j
j
j
e
dt
t q U d
M t R p
dt
t R du
M
e t q U t R u t R u

The amplitudes of lattice waves are now also operators:
The commutation relations for the lattice wave amplitudes are:
( ) ( ) | | ( )
( )
' ,
, '

, ,

, , ,
q q j j
N
i
dt
t q U d
M t q U i t R p t R u

o =
(

=
+
( ) ( ) ( ) ( ) t q U t q U t q U t q U ,

, ,
*

+
= =
The Hamiltonian operator in terms of the lattice wave amplitude operators is:
( ) ( )
( ) ( ) ( ) (

+ =
+
+
FBZ in
2
,

2
,

q
t q U t q U q
NM
dt
t q U d
dt
t q U d NM
H



e
can hold only if
ECE 407 Spring 2009 Farhan Rana Cornell University
From Classical to Quantum Description
Define two new operators:
( )
( )
( )
( )
( )
( )
( )
( )
( )
( )
dt
t q U d
M
q M
N
i t q U
q NM
t q a
dt
t q U d
M
q M
N
i t q U
q NM
t q a
,

2
,

2
,
,

2
,

2
,

+
+ +
=
+ =
e
e
e
e
( )
( )
( ) ( ) | |
( ) ( )
( ) ( ) | | t q a t q a
N
q M
i
dt
t q U d
M
t q a t q a
q NM
t q U
, ,
2
,

, ,
2
,

=
+ =
+
+
e
e
( ) ( ) | |
' ,
, ' , ,
q q
t q a t q a


o =
+
The commutation relations are:
Note the inverse expressions:
( )
( )
=
(

+
' ,
, '

, ,

q q
N
i
dt
t q U d
M t q U

o
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ECE 407 Spring 2009 Farhan Rana Cornell University
From Classical to Quantum Description
Use the expressions:
in the Hamiltonian operator:
to get:
( ) ( ) ( ) |
.
|

\
|
+ =
+
FBZ in
2
1
, ,

q
t q a t q a q H


e
( )
( )
( ) ( ) | |
( ) ( )
( ) ( ) | | t q a t q a
N
q M
i
dt
t q U d
M
t q a t q a
q NM
t q U
, ,
2
,

, ,
2
,

=
+ =
+
+
e
e
The time independent form becomes:
( ) ( ) ( ) |
.
|

\
|
+ =
+
FBZ in
2
1

q
q a q a q H


e
( ) ( )
( ) ( ) ( ) (

+ =
+
+
FBZ in
2
,

2
,

q
t q U t q U q
NM
dt
t q U d
dt
t q U d NM
H



e
ECE 407 Spring 2009 Farhan Rana Cornell University
From Classical to Quantum Description
( ) ( ) ( ) |
.
|

\
|
+ =
+
FBZ in
2
1

q
q a q a q H


e
The final answer:
and the commutation relations
tell us that:
1) The Hamiltonians of different lattice wave modes are uncoupled
2) The Hamiltonian of each lattice mode resembles that of a simple harmonic
oscillator
( ) ( ) | | 1 , =
+
q a q a

( ) ( )
( )
( ) ( ) | | + =
=
+
FBZ in
.
FBZ in
.
, ,
2

,

,
q
R q i
q
R q i
j
j
j
e t q a t q a
q NM
e t q U t R u

e
Finally, the atomic displacements can be expanded in terms of the phonon
creation and destruction operators
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ECE 407 Spring 2009 Farhan Rana Cornell University
What are Phonons?
Consider the Hamiltonian of just a single lattice wave mode:
( ) ( ) ( )
|
.
|

\
|
+ =
+
2
1

q a q a q H

e
In analogy to the simple harmonic oscillator, its eigenstates, and the corresponding
eigenenergies, must be of the form:
{ ... .......... , , , n n
q q
3 2 1 0 where =

( ) ( ) ( ) ( )
q q q q
n n q n q a q a q n H

|
.
|

\
|
+ = |
.
|

\
|
+ =
+
2
1
2
1

e e
This eigenstate corresponds to phonons in the lattice wave mode
A phonon corresponds to the minimum amount by which the energy of a lattice
wave mode can be increased or decreased it is the quantum of lattice wave energy
A lattice wave mode with phonons means the total energy of the lattice wave
above the ground state energy of is
The ground state energy is not zero but equals and corresponds to
quantum fluctuations of atoms around their equilibrium positions (but no phonons)
( ) 2 q

e ( ) q n
q

e
( ) 2 q

e
q
n

q
n

ECE 407 Spring 2009 Farhan Rana Cornell University

What are Phonons?
In general the quantum state of all the lattice wave modes can be written as follows:
q
q
q q q q q
n n n n n n
N

FZB in
...... .......... ..........
4 3 2 1
H = =
where the wavevectors run over all the N lattice wave modes in the FBZ, and the
total energy for this quantum state is:
( ) ( ) ( )
( ) e
e
|
.
|

\
|
+ =
|
.
|

\
|
+ =
+
FBZ in
FBZ in
2
1

2
1

q
q
q
n q
q a q a q H

Phonons are to lattice waves as photons are to electromagnetic waves

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ECE 407 Spring 2009 Farhan Rana Cornell University
If the crystal has multiple phonon bands (TA, LA, TO, etc) then it can be shown
that the Hamiltonian can be written as follows:
( ) ( ) ( ) |
.
|

\
|
+ =
+
q
q q q
e
FBZ in
2
1

q
q a q a q H

where the summation over q represents the summation over different phonon
bands.
Hamiltonian for Multiple Phonon Bands
LO 4
TO 3
LA 2
TA 1
=
=
=
=
q
q
q
q
Phonons bands of a 2D diatomic crystal