Crystal Lattice Vibrations: Phonons: Introduction To Solid State Physics

1
Crystal Lattice Vibrations:

Phonons
Introduction to Solid State Physics
http://www.physics.udel.edu/~bnikolic/teaching/phys624/phys624.html
PHYS 624: Crystal Lattice Vibrations: Phonons 2
Lattice dynamics above T=0

Crystal lattices at zero temperature posses long range order translational
symmetry (e.g., generates sharp diffraction pattern, Bloch states, ).
At T>0 ions vibrate with an amplitude that depends on temperature because
of lattice symmetries, thermal vibrations can be analyzed in terms of collective
motion of ions which can be populated and excited just like electrons unlike
electrons, phonons are bosons (no Pauli principle, phonon number is not
conserved). Thermal lattice vibrations are responsible for:

Thermal conductivity of insulators is due to dispersive
lattice vibrations (e.g., thermal conductivity of diamond is 6 times larger
than that of metallic copper).
They reduce intensities of diffraction spots and allow for
inellastic scattering where the energy of the scatter (e.g., neutron)
changes due to absorption or creation of a phonon in the target.
Electron-phonon interactions renormalize the properties of
electrons (electrons become heavier).
Superconductivity (conventional BCS) arises from multiple
electron-phonon scattering between time-reversed electrons.

Vibrations of small amplitude: 1D chain

4 1 1 4
2
1 1 2 2
2
2 2 3 3
4 3 3 4
1
2
3
4
0
0
0
0
2
,
K K K K
K K K K d U
U
K K K K dt
K K K K
u
u
V
U U U
u m
u
+
| |
|
+
|
= -
|
+
|
|
+
\ .
| |
|
|
= =
|
|
|
\ .
K
Classical Theory: Normal Modes
Quantum Theory: Linear Harmonic Oscillator for each Normal Mode
3
4
2
1
1 2 3 4
0 1 2 3
1 1 0 1
1 0 1 1
1 1 1 1
0 , 1 , 2 , 3
1 1 0 1 2 2 2 2
1 0 1 1
0, 2, 2, 2
cos( )
K K K K
A t

e e e e
e |
= = =
| | | | | | | |
| | | |
| | | |
= = = =
| | | |
| | | |
| | | |

\ . \ . \ . \ .
= = = =
+
2
2 2
2 2
2
1
, ,
2 2
1 1
( ) ( ), , ( )
2
2 !
m x
n n n n n n
n
x x p p i H H m x
m
m
H x x n x e h x
n
e
e
e
c c e

V
= V = +
| |
| |
+ = + = + + =
|
|
|
\ .
\ .
Normal modes of 4-atom chain in pictures
0 0
0 ( ) u v t +
2
1
3
Adiabatic theory of thermal lattice vibrations

Born-Oppenheimer adiabatic approximation:

Electrons react instantaneously to slow motion of lattice, while remaining in
essentially electronic ground state small electron-phonon interaction can
be treated as a perturbation with small parameter:
1
1;
electron
electron ion
ion F Debye
m
M
t t
c e
=
or
electron ion D F
m M e c
1 1
1. ions : , , ( , , )
N electron N
E R R R R
1 1
2. potential for ions : ( , , ) ( , , ) ion-ion interaction
N electron N
E | = + R R R R
2
1
1
3. Hamiltonian for ions : ( , , )
2
N
i
N
i
P
H
M
|
=
= +
R R
Adiabatic formalism: Two Schrdinger
equations (for electrons and ions)
0
1 1 1 1 1

( , , ; , , ) ( , , ) ( , , ; , , )
e e
n n
electron electron ion electron N N n N electron N N
H H E
(
+ + = +

r r R R R R r r R R
( , ) ( ) ( ; )
n n
crystal ion electron
n
+ = u +
r R R r R
0
1 1 1
( , , ) ( , , ) ( , , )
p p
ion p N ion N ion N p
H E E Q
(
+ u = u

R R R R R R
2
* 2 * *
,
( ; ) ( ) ( ; ) 2 ( ) ( ; )
2
p n n n n
p electron ion i electron i ion i electron
n i
Q d
M
(
= + u V + + V u V +

}
r r R R r R R r R
The non-adiabatic term can be neglected at
T<100K!
0
p
Q
Newton (classical) equations of motion

2
,
( ) ( ) 1
( ) ( )
2
n i n i n i n i
n i n i n i n i n i n i m j
n i n i m j
n i n i m j
r s r s
r s r s s s s
r r r
o o o o
o o o o o o |
o o |
o o |
| |
| |
c + c +
+ = + + +
c c c

Lattice vibrations involve small displacement from the equilibrium ion
position: 0.1 and smaller harmonic (linear) approximation
2
2
,
( )
( ) 1 1
2 2
m j n i n i
n i
n i m j
m j n i n i
n i n i n i n i m j
n i n i m j
n i
m j
n i n i m j
m j
r s
r r
r s
F H M s s s
s
M s s
| o o
o
o |
| o o
o o o o o |
o o |
o
|
o o o |
|
|
|
c +
u =
c c
c +
= = + u
c
= u

N unit cells, each with r atoms 3Nr Newtons equations of motion

0
0
Properties of quasielastic force coefficients
are analogous to elastic coefficients
m j
n i n i m j
m j
m j
n i
M s s mx kx
k
|
o o o |
|
|
o
= u =
u
( )
0
from translational invariance
0
m j n j
n i m i
m j m n j
n i i
m j
n i
m
| o
o |
| |
o o
|
o
|
u = u
u = u
u =

Solving equations of motion: Fourier Series
( )
1
( ) ( ) ( )
n
i t i
n i i n i n i
s u e T s e s
M
e
o o o o
o

= =
qr qa
a
q q q
( ) 2
( )
( )
0
1
( ) ( )
1 1
dynamical matrix (does not depend on )
n m
p
n m
i m j
i n i j
m j
i
i j m j p j
i n i i
m p
j
i n
u e u
M M
D e e
M M M M
D
|
o o |
|
o |
| | |
o o o
o | o |
|
o
e

= u
= u = u

q r r
q r
q r r
q q
r
( )
2 2
( ) ( ) ( ) 0
j j j
i i j i i j
j j
u D u D u
| | |
o o | o o |
| |
e e o
= =

q q q
( )
2 2
det 0 for each : eigenvalues ( )
s
d r e e = D(q) I q q
Example: 1D chain with 2 atoms per unit cell
( )
( )
1
1 2 ( )
0
1
1 2
2
4 2 2
1 2 1 2
2
1
1
2
1
1 1 4
2 sin 0
2
p
iqa
i
p
iqa p
f f
e
M
M M
D e
f f
M M
e
M
M M
f qa
f
M M M M
| |
o o
o |
e e
| |
+
|
|
= u =
|
+
|
|
\ .
| |
| |
+ + =
| |
\ .
\ .
q r
( ) ( )
2
2
1 2 2 1,1
1 2 2 1 1,2 1,1
1 2 1 2 1 2
1
2
2 ;
n n n n
n
n n n n n n
n n n n n n
f s s s s
f f
|
+
+
= +
u = u = u = u = u = u =

1D Example: Eigenfrequencies of chain
2
2 2
1 2 1 2 1 2
1 1 1 1 4
( ) sin
2
qa
q f f
M M M M M M
e
| | | |
| |
= + +
| |
|
\ .
\ . \ .
optical mode
acoustic mode
1 2
0
1 2
2 ( )
lim ( )
q
f M M
q
M M
e
+
+
=
0
1 2
lim ( )
2( )
q
f
q qa
M M
e
=
+
+
(0) e
( )
2
BvK: ( ) ( ) 2
i qna t
n N n
m
s s u q e q n N a qna m q
Na
e
t
t
+
= = + = + =
1D Example: Eigenmodes of chain at q=0
Optical Mode: These
atoms, if oppositely
charged, would form
an oscillating dipole
which would couple
to optical fields with
a
1
1 2
1 2
1 2
2
1 2
2 2
2 ( )
( 0) , ( 0)
2 2
f f
M
M M
f M M
q q
f f M M
M
M M
e
+
| |
|
+
|
= = = =
|
|
|
\ .
D
1 2
1
1 1 2
1 2
1 2 2
1 2
1 2 1 2 1
2 1 2
1 2 2
2 2 2
( )
0 ,
2 2 2
( )
n
n
fM M f f
u
M M M
M M
s M M
u u
fM M f f M s M
M M M
M M u
| |
| |
|
|
+
|
|
= = =
|
|
|
|
|
|
+
\ .
\ .
Center of the unit cell is not moving!
2D Example: Normal modes of chain in 2D
space
( )
2 2 2
1
( ) 2 cos( )
r r r
M
u u u
e k k k k k k
(
= + + +

q q a
( )
2 2
1
( )
2
r j i ij j i
ij
u u
| k k k
(
( = +

(

s s r s s
Constant force model (analog of TBH) : bond stretching and bond bending
( )
0
0 e

=
( )
1 u
e k
( )
0 r u
e k k
+
+
( )
1 r
e k
+
3D Example: Normal modes of Silicon
L longitudinal
T transverse
O optical
A acoustic
8.828THz
2.245THz
r
Si
Si
M
M
u
k
k
=
=
Symmetry constraints
( ) *
1
( ) , ( ) ( ), ( ) ( )
n
i t i i
n i i j j
s u e t t D D
M
e o o
o o | |
o
e e
= = =
qr
q q q q q q q
( ) ( )
*
0 0
( ) ( )
* 0
0
* 2
1 1
1 1
is Hermitian matrix
p p
p p
i i
j p j p j
i i i
i i
j i p i i
i p j j j
T
D e e
M M M M
D e e D
M M M M
| | |
o o o
o | o |
| o o o
o | | |
o | o |
e
= u = u
= u = u =
= = e
q r q r
q r q r
D D D
Relevant symmetries: Translational invariance of the lattice and its
reciprocal lattice, Point group symmetry of the lattice and its reciprocal
lattice, Time-reversal invariance.
( ) ( )
2 2 *
*
( ) ( ) ( ) ( ) ( ) ( ) 0
( ) ( )
j j j j
i i j i i j
j j
j j
D u D u
u u
| | | |
o o | o o |
| |
| |
e o e o =
=

q q q q q q
q q
( ) ( )
( ) ( )
( ) ( )
j j
i i
j j
D D
u u
| |
o o
| |
e e
+ =
+ = +
+ =
q G q
q G q G
q G q +G
Acoustic vs. Optical crystal lattice normal modes
All harmonic lattices, in which the energy is invariant under a rigid translation
of the entire lattice, must have at least one acoustic mode (sound waves)
( ) e q q
2 2
1
0
1
(0) (0)
j m j
i n i
m j
j m j m j
i n i j i n i
j m m j m
q D
M M
u
u u u M
M M M
| |
o o
|
o |
| | |
o o | o o o
| o | o
o | |
e e
= u e
= u = u

2
1
2
2
2
3
(0) 0, (0) 0
0 (0) 0, (0) 0
(0) 0, (0) 0
x
i y
z
u M
u M u M
u M
o o
o
o o o o
o o
o o
o
e e
e e
e e
= =
= = =
= =
3 3 optical modes which at 0 behave as :

( 0) ( 0) 0
i i
r
u q M M s q M
o o o o o
o o
=
= = = =

q
3 acoustic modes (in 3D crystal)
Normal coordinates
The most general solution for displacement is a sum over the eigenvectors of
the dynamical matrix: *
,
1
( , ) ( ) , ( , ) ( , )
n
i s
n i s i s s
BZ s
s Q t e Q t Q t
M N
o o
o
c
e
= =
qr
q
q q q q
2
, , ,
2
( )
,
,
1 1
( , ) ( ) ( , ) ( )
2 2
1 1
; ( ) ( ) ( , )
2
n n
n
i i r s
kinetic n i r i s i
n i n i BZ r s
i k q r r s
k q i i rs kinetic r
n i r
E M s Q t e Q t e
e E Q t
N
o o o o
o o
o o
o
c c
o c c o
e
+
= =
= = =

qr kr
q k
q
q q k k
q k q
2
2
,
1
( ) ( , )
2
potential s s
s
E Q t e =

q
q q
2
2
2
,
* *
2
* *
1
( , ) ( ) ( , )
2
( ) ( )
( )
0 ( ) ( ) ( ) 0
( ) ( )
kinetic potential s s s
s
s s
s
s s s
s s
L E E Q t Q t
L
P Q
Q
d L L
Q Q
dt Q Q
e
e
(
= =
(

c
= =
c
| |
c c
= + =
|
c c
\ .
q
q q q
q q
q
q q q
q q
( , )
s
Q t q
In normal coordinates
Newton equations describe
dynamics of 3rN independent
harmonic oscillators!
Quantum theory of small amplitude lattice
vibrations: First quantization of LHO
First Quantization:

( ) ( ), ( ) ( )
s s s s
Q Q P P q q q q
2 2
2
,
1

( ( ), ( )) ( ) ( ) ( )
2
s s kinetic potential s s s
s
H Q P E E H P Q e
(
= + = +
(

q
q q q q q
{ }

( ), ( ) ( ), ( )
r s rs r s rs
Poisson
Q P Q P i o o o o
(
= =

kq kq
k q k q
, ,
, ,
,
Sym
s s
s s
H E E E + = + = + = +
[ q q
q q
Second quantization representation:
Fock-Dirac formalism
*
*
*
( , ) ( ) ( )
( , )
( , ) ;
( ) ( )
t a t
a a t
H t i i H a i H a
t t t
H H d
' ' ' '
'
+ = u
c c c+
+ = = =
c c c
= u u

}
k k
k
k k
kk k kk k
k k
kk k k
r r
r
r
r r r
*
* *
*
, , ( , ) ( , )
H H
a a
i i H t H t d a H a
t i a t a
' '
'
c c
c c
= = = + + =
c c c c

}
k k
k k k kk k
kk
k k
r r r
| |
*
*
"generalized coordinate"; "generalized momentum"
, ; , 0, ,
i a a
a a a a a a a a o
' ' '

( = =

k k
k k k k k k k k kk

( , ) ( ) ( ), ( , ) ( ) ( ); ( , ), ( , ) ( ) t a t t a t t t o
(
' '
+ = u + = u + + =

k k k k
k k
r r r r r r r - r

H H a a O O a a
' ' ' '
' '
= =
kk k k kk k k
kk kk
Quantum theory of small amplitude lattice
vibrations: Second quantization of LHO
Second Quantization applied to system of Linear Harmonic Oscillators:
( )
( )
| |

( ), ( ) ( ), ( )
( ) ( ) ( )
2 ( )
( )
( ) ( ) ( )
2
canonical transformation: ( ), ( ) , ( ), ( ) ( ), ( ) 0
s s s s
s s s
s
s
s s s
s r sr s r s r
Q P a a
Q a a
P i a a
a a a a a a
e
e
o o
= +

=

)
( ( = = =

kq
q q q q
q q q
q
q
q q q
k q k q k q
Hamiltonian is a sum of 3rN independent LHO each of which is a
refered to as a phonon mode! The number of phonons in state is
described by an operator:
,
1

( ) ( ) ( )
2
s s s
s
H a a e
| |
= +
|
\ .
q
q q q
( , ) s q

( ) ( ) ( )
s s s
n a a = q q q
Phonons: Example of quantized collective
excitations
( ) ( ) ( ) 1 ( ) 1
( ) ( ) ( ) ( ) 1
s s s s
s s s s
a n n n
a n n n
= + +
=
q q q q
q q q q
Creating and destroying phonons:
( )
, ,
1
( ) ( ) 0
( )!
s
n
s s
s s
s
n a
n
| |
(
=
|

\ .
[ [
q
q q
q q
q
Lattice displacement expressed via phonon excitations zero point motion!
( )
,
1
( ) ( ) ( )
2 ( )
n
i s
n i s s i
s
s
s a a e
M N
o o
o
c
e
= +
qr
q
q q q
q
2
0
0
T
s
=
=
Arbitrary number of phonons can be excited in each mode phonons
are bosons:
Quasiparticles in solids

Electron: Quasiparticle consisting of a real electron and the exchange-
correlation hole (a cloud of effective charge of opposite sign due to exchange
and correlation effects arising from interaction with all other electrons).

Hole: Quasiparticle like electron, but of opposite charge; it corresponds to the absence
of an electron from a single-particle state which lies just below the Fermi level. The
notion of a hole is particularly convenient when the reference state consists of
quasiparticle states that are fully occupied and are separated by an energy gap from the
unoccupied states. Perturbations with respective to this reference state, such as missing
electrons, are conveniently discussed in terms of holes (e.g., p-doped semiconductor
crystals).
Polaron: In polar crystals motion of negatively charged electron distorts the
lattice of positive and negative ions around it. Electron + Polarization cloud
(electron excites longitudinal EM modes, while pushing the charges out of its
way) = Polaron (has different mass than electron).
6 1
5eV, 10 ms
F F F e
v k m c

=
Collective excitation in solids

In contrast to quasiparticles, collective excitations are bosons, and they bear no
resemblance to constituent particles of real system. They involve collective (i.e.,
coherent) motion of many physical particles.
Phonon: Corresponds to coherent motion of all the atoms in a solid quantized
lattice vibrations with typical energy scale of
Exciton: Bound state of an electron and a hole with binding energy
Plasmon: Collective excitation of an entire electron gas relative to the lattice of
ions; its existence is a manifestation of the long-range nature of the Coulomb
interaction. The energy scale of plasmons is
Magnon: Collective excitation of the spin degrees of freedom on the crystalline
lattice. It corresponds to a spin wave, with an energy scale of
0.1eV e =
2
0.1eV e a c =
2
5 20eV
e
ne m
0.001 0.1eV e
Classical theory of neutron scattering
2
0 0
( ( ) )
( ( ( )) )
( , ) , ,
1
( ( )) ( ( )), ( ) ( )
( , )
n
n n
i t
n n n
n
i t t
n
I
r t t t e
M
dt e
e
o
e e
o
+ O
O O =
= = +
O
}
qr q
K r s
K K = k - k
r r r r u q
K
( ( )
2
small amplitude: ( ) , ( , ) (1 ( ) )
n
i t
n
n
t a dt e i t
a
t

O
O + +
}
K r
s K K Ks
0 0
first termnon-zero: , 0 e e = O= = K = k - k G
0 0
second termnon-zero: ; ( ) ( ) 0
s s
e e e e + O = = K q = k - k q q q
Bragg or Laue
conditions for
elastic scattering!
Classical vs. quantum inelastic neutron
scattering in pictures
Lattice vibrations are inherently quantum in nature quantum theory is needed to
account for correct temperature dependence and zero-point motion effects.

Phonon absorption is
allowed only at finite
temperatures where a
real phonon be excited:
0 ( ) 0
s
T n = = K

Crystal Lattice Vibrations: Phonons: Introduction To Solid State Physics

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Crystal Lattice Vibrations: Phonons: Introduction To Solid State Physics

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1

Crystal Lattice Vibrations:

N unit cells, each with r atoms 3Nr Newtons equations of motion

PHYS 624: Crystal Lattice Vibrations: Phonons 9

PHYS 624: Crystal Lattice Vibrations: Phonons 11

3 3 optical modes which at 0 behave as :

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