4 Lattice Vibration

4.1 Elastic Waves

 solid  composed of discrete atoms
 discreteness must be taken into account when discussing lattice vibrations
 for very long wavelength
 discrete property/atomic nature can be neglected
 solid treated as continuous medium
 vibration obtained  called elastic waves

Consider the propagation of elastic waves in a sample

 waves  longitudinal
 sample  long bar
 elastic displacement at point  u(x)
du
strain, e  ------------ 4.1  change of length per unit length
dx
stress, S = force per unit area

Hooke Law, stress  strain

S = Ye ----------- 4.2 Y =Young’s modulus

Use Newton’s second law on segment dx

 2u
(A ' dx)  [S( x  dx)  S( x )]A ' --------------- 4.3
x 2

 = density
A’ = area of cross-section of rod
S
S( x  dx)  S( x )  dx
x

4-1
use 4.1 and 4.2 in 4.3
 2u   2u
  0 ------------- 4.4  wave equation in 1-D
x 2 Y t 2

try solution in the form of propagating plane wave

u  A exp i(kx  t ) ------------- 4.5

4.5 in 4.4  = vsk --------------- 4.6  dispersion relation

v s  Y  ------------4.7

wave is the sound wave

 graph is dispersion curve of an elastic wave

 deviation from linear relation  called dispersion
 shall see effect of lattice discreteness  introduce a significant amount of
dispersion into the dispersion curve particular when wavelength is short ~
interatomic distance
 similar analysis for transverse waves

4-2
4.2 Number of Modes and Density of States of a Continuous Medium

Consider elastic waves (1-D) in a long rod

Solution to wave equation  plane wave

u  A exp i(kx  t )

u  A exp ikx ----------------- 4.8  neglect time factor, not relevant to

present case

periodic boundary conditions

u(x=0) = u(x=L) ---------------- 4.9
 exp(ikL) = 1 --------------------- 4.10
but exp (in2) =1 n=integer
kL = n2
2
k n -------------------- 4.11
L

2
when L large  spacing between points becomes small
L
 points form a quasi-continuous mesh

 each k value or each point represents 1 mode of vibration

 for interval dk in k-space
L
number of modes  dk ------------------ 4.12
2
 k and  is interrelated via dispersion relation
 number of modes in frequency range d between  and +d can be
obtained

4-3
g() = density of states/mode or number of states/mode per unit ω range
g()d = number of modes in frequency range  and +d
L
g()d  dk
2
L 2
g() 
d dk
take into account waves to the left and right  x 2

L 1
g()  ------------------ 4.13
 d dk

3-D u  A exp i(k x x  k y y  k z z)  A exp ik.r ----------------- 4.14

for cubic sample with edge L

exp i(k xL  k yL  k zL)  1 ---------------- 4.15

2 2 2
(k x , k y , k z )  (n , m , l ) --------------- 4.16 n,m,l integers
L L L

3
 2 
volume of each point in k-space =  
 L 
each point represents 1 mode

4-4
 4
volume of sphere radius k =  k3
3
4
 k3
number of modes in sphere radius k  3
3
 2 
 
 L 
3
 L  4
   k3
 
2  3
V 4
  k 3 --------------- 4.17
23 3

gives the number of waves allowed waves whose k < a certain value and
travel in all directions
V
differentiate 4.17 with respect to k  4 k 2 dk = number of modes in
2 3

spherical shell with radii between k and k + dk

V
g(k ) dk  4 k 2dk
2 3

V 2 d
g() d  4 use   v sk
23 v 2s v s

V 2
g() d  d ---------------- 4.18
22 v 3s

1 mode for 1 k value

3-D : 1 k  3 mod  1 longitudinal
 2 transverse

3V 2
 g() d  d ---------------- 4.19
22 v 3s

3 2
if V = 1 g() d  d
22 v 3s

4-5
4.3 Heat Capacity
 Heat capacity C of solid is determined by measuring the heat Q absorbed
by the solid when temperature increase by a small amount T
Q
C
T
 dQ 
 sample characterized by heat capacity at constant volume C v   
 dT  v
 dQ 
and heat capacity at constant pressure Cp   
 dT p

TV  2
Cp  C v 

V = volume of sample
1  dV 
   = coefficient of volume expansion
V  dT p

1  dV 
   = compressibility
V  dP  T

 usually Cp is measured and Cv calculated from since it is difficult to hold

sample volume constant while temperature increases
 Cp - Cv = small for most solids except at high temperatures
 from first law of thermodynamics
dQ = dET + PdV
work done
heat absorbed
serap
increase in total energy

constant volume, dV = 0
dQ = dET

 dQ   dE 
Cv     T
 dT  v  dT  v

4-6
 constant volume  only numbers of phonons in individual normal and the
numbers of electrons in individual energy levels change and not the
normal mode frequencies and energy levels themselves

 according to experiment heat capacity of inorganic solids

 at room temperature range, heat capacity of almost all monatomic
solids ~ 3NkB
 at low temperatures Cv decreases and approaches zero according to T 3
in insulators and according to T in metals

4.3.1 Einstein Model

assumptions made on atoms in solids
 simple harmonic oscillator  independent of each other
 has same oscillation frequency
 discrete energy according to quantum theory

 1
En   n   ---------------------- 4.20 n= 0, 1, 2, …….
 2

 atom has 3 degrees of freedom

 total oscillator = 3N
 according to Boltzmann distribution, probability that state with energy En is
occupied

En
pn ~ exp  ----------------- 4.21
kBT

4-7
 average energy of oscillator in thermal equilibrium

En
 En exp  k
n0 BT
E  
En
 exp  k
n0 BT


 1  1
o   n   exp  n   x
n  0 2  2 o
 -------------- 4.22 let x  

 1 kBT
 exp n  2 x
n0

 
 
1 exp x   1 1  ---------------- 4.23
 o     o 
 2 1  exp x   2    
 exp  o   1
  k B T  

Total energy U  3N E

o 3No
 3N 
2   
exp  o   1
 kBT 

 dU 
Cv   
 dT  v

  
2 exp  o 
    kBT 
 3NkB  o  2
---------------- 4.25
 kBT      
 exp  o   1
 k T 
  B  

Define Einstein temperature E

o  k BE

o
E 
kB

4-8
 E
2 exp
  T
C v  3NkB  E  ----------------- 4.26
 T   E 
2
 exp  1
 T 

 general shape of curve is the same as experimental result  theory is in

agreement with experiment
 to plot 4.26, choose E to produce the best fit to measured values
 example Cu : E = 240K
 when E is determine by this technique, Einstein frequency o can be
calculated
k B E
o   2.5  1013 s 1 (in infra red region)


at high temperature T >> E

E 
 0 and exp E  1
T T
E  1 
then exp  1  E  ( E )2  .......... .
T T 2 T
E  1 
exp  1  E  ( E )2  .......... .
T T 2 T
Cv  3NkB ----------------- 4.27

 oscillator is fully excited and has average energy kT

4-9
 energy of 1 atom is increased discretely by o

 elastic collision
 transfer of energy to lattice as phonons

at low temperature T << E

E E 
  exp  1  exp E
T T T
E
2 exp
  T
C v  3NkB  E  2 E
 T  exp
T

2
  
 3NkB  E  exp  ( E ) ---------------- 4.28
 T  T
E
C v  exp  ( )
T

 Cv  0 when T  0
2
 
 exponential function converge faster than  E 
 T 
 oscillator not excited at all  transition of energy does not occur
 Cv= 0
 oscillator is frozen in the ground state
 frozen state is the reason why the vibration modes in diatomic molecules
such as H2 does not contribute to heat capacity except at high T

 Cv  0 when T  0 agrees with experimental results but the manner it

approaches is not
 from 4.28  Cv approaches zero exponentially but experiment indicates
that it approaches zero as T3  Cv T3

4 - 10
4.3.2 Debye Model
assumptions made on atoms in solids
 atoms in crystals are connected  exist interaction between them
 motion of 1 atom will affect its neighbours  the disturbed atom will disturb
its neighbour  process will continue
 motion of 1 atom in solid will disturb all other atoms
 must consider motion of lattice as a whole and not as 1 free atom

example: sound waves

 vibration motion is the superposition of waves which vibrate  dispersion
relation obeyed

 vibration frequency can take many values depending on k according to the

dispersion relation

weakness of Debye model

 assumptions true for long wavelength (low frequency) where the discrete
properties is not important
 when wavelength ~ interatomic distance  Debye theory is not accurate

4 - 11
g() = density of state/mode
number of modes in the range  and  + d = g()d()
average energy of each mode = E

contribution to energy in dU
dU  E gd

3V 2
from 4.19 g() d  d
22 v 3s

 
 
and 4.23 
E   
1 1 
2    
 exp    1
  B  
k T

 
 3 
3 V    3
 d ---------------- 4.29
dU  2 3 
2 v s  2    
 exp    1
  k B T  

will integrate 4.29  assume lattice vibration as mode that vibrates and is
independent

 
D  3 
   3
3 V d
U
2 2 v 3s
  2    
o  exp    1
  k B T  

 
D  
3 V 1 4 3 V  3  d ------------- 4.30
  
2 3 8 D
2 v s 2 2 v 3s
     
o  exp    1
  B  
k T

D = cut-off frequency : chosen so that total modes equal to total degrees of

freedom of solid ie 3N

4 - 12
from 4.17
4
number of modes in shell of volume  kD
3
(in sphere radius kD)
3
3
 L  4
 3   kD
3
----------------- 4.31
 
2  3
3
 L  4
 3   kD
3
 3N
 2  3
1
 6N 2  3
kD    ------------------ 4.32
 V 
 
1
 6N  3
2
D  v sk D  v s   ------------------ 4.33
 V 


1
D   6N2  3
Debye temperature D   vs  ---------------- 4.34
kB k B  V 


let 
kBT

D
D 
kBT

T
kB

D
 D 
T

4 - 13
  U 
Cv   
 T  v
D
 
3 V  3     exp    d

2 2 v 3s
 2  2 k T
 B 
o       k B T 
 exp    1
 k T 
  B  
3 D T
 T   4e
 9NkB    d ----------------- 4.35
 D  o e  1
 2

at high temperatures T >> D

D
 small
T

e  1    .........

(e   1)2   2

3 D T
 T   4 (1  )
C v  9NkB  
 D 
 2
d
o

3 D T
 T 
 9NkB    (  3 ) d
2
 D  o

3 3
 T  1  D 
 9NkB    
 D  3  T 
 3NkB
 3R

4 - 14
 at low temperatures T << D
D

T

integral in 4.35 becomes


 4e 4 4
 d 
e  2
evaluated by analytical method
 15
o 1
3
 T  4 4
C v  9NkB  
 D  15
3
12 4  T 
  NkB  
5  D 

Cv  T3

 at sufficiently low temperatures  Debye approximation quite good

because only long wavelength acoustic modes are thermally excited 
discrete property is not important
 low T  only a small number of lattice modes with energy   k BT
excited
 excitation of this mode is will be approximately classical with energy ~kBT

4.4 Phonons
 Debye theory  energy of each modes are quantized with energy 
 each mode is an elastic wave  elastic energy of sound wave
 analogous to energy quantization of electromagnetic field  quantum of
energy of elastic waves called phonons
 in elastic waves, the particle-like entity which carries energy of the
elastic field in a particular mode is called phonon with energy E  
 since phonon also represent travelling waves  carries momentum
ph 

4 - 15
 2
  p  k
k

  elastic sound wave  stream of phonons which carry the energy and
momentum of the wave with speed equal as velocity of sound in medium
 average energy of phonons in a mode


E ------------------- 4.36
  
exp   1
 kT 

energy per phonon = 


 E = n
  
exp   1
 kT 

average number of phonons in a mode

1
n ----------------- 4.3
  
exp    1
 kT 

when T 0, n  0 ,

when T , n  
1 kT
when T is high, n 
 
1  ......  1
kT
 phonons is created only by raising the temperature  number of
phonons not conserved in system
 unlike photons and electrons in which the number is conserved

4 - 16
4.5 Lattice Waves
4.5.1 Linear Monatomic Chain

assumptions to atoms in solids

 atoms represented as balls
 bonding between atoms represented by spring
 each atom is at its equilibrium position in the crystal structure
 atoms oscillate about the equilibrium position
 force on an atom depends linearly on the expansion and contraction of its
nearest neighbour distance
 harmonic approximation
 simple harmonic motion
 F=-kx (Hooke’s law)
 amplitude of oscillation small compared to inter nuclear distance
 potential energy of system U is a quadratic function of atomic
displacement of atom from its equilibrium position (for small displacement)
 solution for small oscillation can be explained in terms of normal mode

normal mode
 same characteristic wave vector and frequency for all atoms
 if motion is initiated, it will continue oscillating since there is no friction 
no damping

4 - 17
 motion of atoms in direction of chain  longitudinal waves
 transmission of monochromatic plane waves in homogeneous solid 
produce displacement u at atom in x-direction

u  A expikx  t  ----------------- 4.38

A= amplitude k=wave vector =angular frequency

 in an atomic array: displacement u of wave can be described only at

atomic site
 u has no meaning for x which is not an atomic site

 displacement of rth atom ur  A expikra  t  ----------------- 4.39

 equation represents a travelling wave

 oscillation frequency  and amplitude A same for all atoms  mode of
vibration is normal mode
 phases of atoms increase regularly from one atom to the next by ka
 solution of the form 4.39 possible only because of the translational
symmetry of the lattice
 in the case of lattice, normal mode is a travelling wave

4 - 18
 ur  A expikra  t  --------------- 4.39

 iA expikra  t 
dur
dt

d2ur
2
 ( i)2 A expikra  t 
dt

 2ur ---------------- 4.40

from Newton 2nd Law, restoring force on rth atom is

d2ur
Fr  m 2
 m2ur ----------------- 4.41
dt
referring to diagram, force on rth atom is
Fr  (ur  ur 1)  (ur  ur 1) =constant

 (ur 1  ur 1  2ur ) --------------- 4.42

from 4.41 and 4.42

 m2ur  (ur 1  ur 1  2ur )

 ur 1 ur 1 
2  2   
m ur ur 

 A exp i[k(r  1)a  t ] A exp i[k(r  1)a  t] 

2  2 
m A exp i(kra  t ) A exp i(kra  t ) 

 2  exp(ika)  exp( ika)
m
4 ka
 sin2 --------------------- 4.43
m 2
ka
  m sin ------------------ 4.44 dispersion relation
2

m  2
m
+  indicates wave moving to the right
-  indicates moving to the left

4 - 19
graph of dispersion relation
 waves with frequencies 0 <  < m will be transmitted by lattice
 waves with other frequencies will be attenuated

small k or limit of continuum   >> a

ka << 1
ka ka
sin 
2 2

 ka  ka 
2 sin  2  ka  v ok ------------------ 4.45
m 2 m 2 m


where v o  a
m
k

v = phase velocity =  v o ---------------- 4.46
k

vg= group velocity =  v o --------------- 4.47
k

 phase velocity = group velocity= v o = velocity of sound

low frequency approximation true for frequency up to 012 Hz (acoustic or

ultrasonic)

4 - 20
 atoms move in phase
 lattice is like an elastic continuum, dispersion does not occur

large k (small , small )

ka   
 reaches the limit m when   k    =2a
2 2  a


  m  2 in infra red region ~ 1013 Hz
m
2v o
m  ----------------- 4.48
a

ka
m sin
 2
v= phase velocity = 
k k
 ka 
 sin 2 
= vo   ---------------- 4.49
 ka 
 2 

 a ka
vg= group velocity =  m cos
k 2 2
ka
 v o cos ------------ 4.50
2

=0 when k 
a

4 - 21
 when k increases vg (gradient of dispersion relation) decreases and

reaches the value vg =0 when k  because when k increases the
a
scattering of wave by discrete atoms is more pronounced

 when k   wave is stationary wave  alternate atoms moves in
a
opposite phase (anti phase)

 wavelets scattered from neighbouring atoms are out of phase by an

amount 
 wavelets reflected from B reaches that reflected from A, both are in phase

 applies to other wavelets  at k  , all scattered waves interfere
a
constructively  reflection is at maximum
 situation is the same as Bragg condition but applied here to elastic waves

 vg = 0 at k  because reflected wave is so strong that when combined
a
with incident wave leads to standing wave with group velocity vg = 0

4 - 22
 2
(k) periodic in k-space with period
a
2
k'  k  n
a

 2
point k  , k'  k 
2a a
 2
 
2a a
5

2a

2 2a
  4a , '  2 x
k 5
4a

5

 both waves represent the same motion

 shorter wave ’ <  has more oscillations but as far as the motion of
atoms are concerned the two waves are physically identical
 both modes have same frequency   is a periodic function of k with
2
period
a

4 - 23
4.5.2 Linear Diatomic Chain

 M1=m and M2=M

 2 atoms per primitive unit cell where M> m
 chain of 2N atoms  N unit cells
 transmission of monochromatic plane waves in homogeneous solid 
produce displacement u at atom in x-direction
 if motion of lattice is longitudinal displacement of both types of atoms have
different amplitudes

u2r  A expi2kra  t  ----------------- 4.51

u2r 1  B expi(2r  1)ka  t  ----------------- 4.52

F2r  m2u2r  (u2r  u2r 1 )  (u2r  u2r 1 )

 (u2r 1  u2r 1  2u2r ) -------------------- 4.53

F2r 1  M2u2r 1  (u2r 1  u2r  2 )  (u2r 1  u2r )

 (u2r  2  u2r  2u2r 1 ) ----------------- 4.54

from 4.51, 4.52 and 4.53

 m2 A expi2kra  t   B expi2r  1ka  t   B expi2r  1ka  t 

 2A expi2kra  t 

 m2 A  B[exp ika  B exp( ika)]  2A

A(2  m2 )  2B cos(ka) ------------------- 4.55

4 - 24
from 4.51, 4.52 and 4.54

 M2B exp{i[( 2r  1)ka  t]}  A expi2r  2ka  t   A exp[i(2kra  t )]

 2B exp{i[( 2r  1)ka  t]}

 M2B exp ika  [ A exp i2ka  A  2B exp ika]

 M2B  A[exp ika  exp( ika)]  2B

B(2  M2 )  2A cos ka ------------------- 4.56

A(2  m2 )  2B cos ka ------------------- 4.55

B(2  M2 )  2A cos ka ------------------- 4.56

from 4.55 and 4.56

(2  m2 )(2  M2 )  4 2 cos2 ka  0

mM4  22 (M  m)  4 2 sin2 ka  0

2(M  m)  4 2 (M  m)2  16mM 2 sin2 ka

2 
2mM
1
 1 1  1 1  4 sin
2 2
ka  2
2            ------------------- 4.57
m M  m M  mM 


when k 
2a
1
 1 1  1 1  2 4 2
2           
m M  m M  mM

Mm  M  mM 
2      
 mM   mM 
2
  
m

4 - 25
 1
 2  2
    take +ve value ---------------- 4.58
m

 M  m   M  mM 
or 2      
 mM   mM 
2
  
M
1
 2  2
    take +ve value ---------------- 4.59
M

when k=0
1
 1 1  1 1  22
2          
m M  m M  

 1 1
 2  
 m M
1
  1 1  2
   2   take +ve value ---------------- 4.60
  m M 

 1 1  1 1
or 2        
 m M  m M
=0
  0 ----------------- 4.61

4 - 26
graph of dispersion relation for longitudinal wave propagation in a linear
diatomic lattice
 = -ve  acoustic branch
 = +ve  optical branch
acoustic branch
 same as in a monatomic lattice
 any displacement can be described in terms of k with absolute value of
 
k (compare with k  for monatomic lattice)
2a a
 range of BZ determined by periodic repeat distance 2a and not nearest
neighbour distance
1
 2  2
 maximum frequency 1    is independent of the lighter atom m
M

4 - 27
from 4.55 and 4.56

amplitude of massM B 2  m2 2 cos ka

   --------------- 4.62
amplitude of mass m A 2 cos ka 2  M2

when k = 0,  = 0 (   or  >>a)
B 2  0
 1  A=B
A 2(1)
 both atoms in each unit cell has same amplitude and moves in phase like
in sound waves
 whole lattice oscillates as a rigid body

when k  ± /2a
when k increase B  A but both atoms still move in phase

when k = ±π/2a
1
 2  2
  1   
M

4 - 28
 m 2 
2  2 cos
B M  B 2 
from 4.55  or 
A  A 2
cos 2  M
2 M

 A must be zero whatever the value of B ie m is stationary

 1 is independent of m

optical branch
 so called since mode can be excited by light of suitable frequency in solids
which is partially ionic

when k  0,   3
1
 1 1  2
3  2   
 m M 

when k = 0,  = 3

  1 1 
2  m2  
B
   m M 
A 2
m

M

 neighbouring atoms moves (oscillate) about its equilibrium positions in

opposite directions with phase difference 

4 - 29
 if k increase, M and m still moves out of phase with phase difference 
 if atom m and M have opposite charges (eg ionic crystals)  motion
produce oscillating dipole moment at long wavelength that can interact
strongly with light of the same frequency (infra-red region)

1
 2  2
when k = ± /2a,  2   
m

B
0
A
 B must be zero whatever the value of A ie M is stationary
 2 is independent of M

1
 2  2
branch called optical branch since 2     1013 Hz (infra-red region)
m

d
when   1 or 2  group velocity v g  0
dk
 waves with frequency 1 and 2 are stationary waves which are reflected
by 

4 - 30
forbidden frequency
1 1
 2  2  2  2
forbidden frequency range      
m M

when m  M  width small

when m >> M  width large
 lattice cannot transmit such waves in this frequency range
 waves in this region are strongly attenuated
 diatomic lattice acts a band-pass mechanical filter

absorption of infra red radiation by ionic crystals

example: if atoms are charged as in NaCl, cell carries a strong electric dipole
moment as the lattice oscillates in the optical mode and this results in a strong
reflection and absorption of the infrared light by lattice

  3 x1012 Hz
  100m  10  4 m
2
k  6 x10 4 m 1


cut-off frequency in crystal lattice k m  1010 m 1

 k inf rared  k m can be neglected

k inf rared  0 for long wavelength

if ions of opposite charges ±e moves under the influence of electric vector

E E0 eit , with k=0

= 0
1
 1 1  2
or   3  2  
  m M 

4 - 31
 ie when  = 3 infra-red radiation is absorbed by ionic crystals and amplitudes
of ions A and B increases

NaCl absorbs strongly at  = 61μm

KCl absorbs strongly at  = 71μm

4.5.3 Atomic Vibration in Three Dimensional Lattice

 in real or 3-D crystals  exist longitudinal and transverse waves
 spring constant or restoring force different for both longitudinal and
transverse modes  branches are not degenerate
 BZ of 3-D crystals more complicated

un  A exp[i(k.r  t )]
 un substituted into equation of motion  obtain 3 simultaneous equations
involving Ax, Ay dan Az
 roots of equations lead to 3 different dispersion relations
 for monatomic Bravais lattice all 3 branches pass through origin 
acoustic branches

example: Al
 if k lies along a direction of high symmetry  waves may be either pure
longitudinal or pure transverse waves
 has 2 TA branches coincident  degenerate

4 - 32
 for non Bravais lattices
example: unit cell containing r atoms
total dispersion relation = 3r
acoustic branch = 3
optical branch = 3r-3

example: Ge

4 - 33
4.6 Density of States in Lattice
 density of states g(ω) is defined such that g(ω)dω gives the number of
modes in the frequency range (ω,ω+dω)
 have calculated this function for the continuous solid and used it with the
Debye model of specific heat
 will derive appropriate function for discrete lattice

1-D lattice

L 1
from eq 4.13, for 1-D g() 
 d dk

for continuous line   v sk

L
g()  continuum model
v s

4 - 34
 ka
for monatomic lattice  m sin
2
L 2 1
g() 
 am ka
cos
2
1
2L  ka 
 cos 2  discrete lattice
am  

ω = 0, g(ω) = constant
ω = ωm, g(ω)  
g(ω) = 0 when ω > ωm because it corresponds to region outside BZ

area under curve = total number of modes = N

compare with area under line for continuum model up to Debye frequency
ωD =N

g(ω) for 3-D lattice

 for jth branch, plot frequencies contours  j (k )   and  j (k )    d

 count number of modes between these surfaces

number of modes between these surfaces = g j ()d

4 - 35
 at low frequencies: g j () increases as ω2 since modes involved are long

wavelength acoustic modes

V 2
from g() d  d ---------------- 4.18
22 v 3s

 as ω increases: g j () exhibits structure determined by actual dispersion

relation  determines shape of shell

 at certain frequency: g j () begins to decrease rapidly and reaches zero

value
 g j () at some frequency  shell begins to intersect the BZ

boundaries  number of modes in shell decreases (modes outside BZ

not counted)
 if radius of shell large enough for shell to lie outside zone  density of
states vanishes

 total density of states = sum of individual densities of states of all branches

g()   g j ()
j

 total density of states g(ω) shows same behaviour as for individual branch,
except structure more complicated because of interference of various
branches

4 - 36
example: Cu

 in Debye model: use linear dispersion relation to describe all modes of

vibration
 approximation justified for centre of BZ (long wavelength)
 general expression for thermal lattice energy

E   ()g()d

1 1 
()  ()     kT  --------------- 4.63
2 e  1

 
2
   2
C v  k    e  kT e  kT  1 g()d ----------------- 4.64
 kT 
 to determine Cv, substitute actual density of states function g(ω)
 for example Cu: substitute g(ω) from figure and integrate 4.64 numerically

4 - 37
4.7 Thermal Conduction In Insulators
4.7.1 Lattice Thermal Conduction

 heat flows down the thermal gradient

 heat current density Q (current per unit area) is proportional to
temperature gradient, T x 
T
Q   ----------------- 4.65
x

 = thermal conductivity
 measure of the ease of transmission of heat across the bar
 -ve sign included so that  is +ve
 heat transmitted in materials by several independent agents
metals  heat carried by electrons and by lattice waves, phonons
 contribution by electrons is much larger
insulators  heat transmitted entirely by phonons since no mobile
electrons
 convenient to treat phonons as phonon gas
 phonons travel randomly in all directions corresponding to all the k’s in
BZ
 concept of kinetic gas theory can be applied

4 - 38
 1
thermal conductivity given by   C v v ------------------ 4.66
3
Cv = specific heat per unit volume
v = speed of particle (phonon)
 = mean free path of particle (phonon)
v and  are average quantities over all occupied modes in BZ

Dependence of  on temperature T
Debye theory
Cv  T3 low T
Cv =3R high T
v independent of temperature
  depends on T
 collision processes in the solid eg average distance the phonons travels
between 2 successive collisions

4 - 39
4.7.2 Anharmonic Effects

phonon-phonon collision
one phonon “sees” another phonon  they scatter each other due to
anharmonic interaction between them

harmonic approximation  phonons are independent    

anharmonic approximation  displacements of atoms large
 scattering occurs
  finite
 important at high T when displacements large

average number of phonons that interact with a particular phonon <n>

1
n  kT
----------------- 4.67
e 1
1
  e  kT  1
n

at high T e  kT  1 
kT
1

T

4.7.3 Defect-Controlled Phonon Scattering

phonon-imperfection collision
imperfections  impurities and defects destroy perfect periodicity
 scatter phonons
example:
 impurity with mass different from host atom cause scattering of waves at
impurity
 greater difference in mass and the greater density of impurities  greater
scattering  shorter mean free path

4 - 40
4.7.4 Phonon-Boundary Collision
 at very low T  10K  phonon-phonon collision and phonon-imperfection
collision not effective because
phonon-phonon  only few phonons exist
phonon-imperfection  the few phonons excited have long wavelength
 not effectively scattered by impurities which is much smaller compared
to 
 scattering mechanism is scattering by external boundary of specimen 
size or geometrical effects
 mechanism effective because wavelength of excited phonons is large and
comparable to size of sample    D
D = diameter of sample

graph of  versus T
low T:  constant  D
1
high T: 
T
graph of  versus T
low T:   Cv

  T3
high T: 
1

T

4 - 41
4.7.5 Normal and Umklapp Processes
phonons with wave vectors k1 and k2 collide, annihilate each other and
produce a third phonon k3

conservation of momentum and energy of phonons

k1  k 2  k 3  G ------------------ 4.68

1  2  3 -----------------4.69

if k1 and k2 small compared to width of BZ, k3 may be in the BZ

 momentum before and after collision same
G=0
 energy before and after interaction same
 such process has no effect on thermal resistivity as it has no effect on the
flow of phonon system
 called normal process or N-process

N-process
 helps maintain thermal equilibrium
 produce medium energy phonons

example: point defects in crystals scatter phonons and limits its mean free
path
1

4

 for low energy phonons, phonon-defects scattering is ineffective to

determine average 
 phonons with very low energy can scatter phonons with medium energy
and produce a phonon with medium energy
 this medium energy can scatter defects more effectively

4 - 42
 Umklapp process or U-process
 can change direction of energy

k1 and k2 large
vector (k1+ k2) still to the right but outside BZ
conservation of momentum
k1  k 2  k 3  G ------------------ 4.68
G is reciprocal lattice vector
k3 in BZ but in opposite direction  provide thermal resistance to flow of
phonons

4.8 Lattice Optical Properties in the Infrared Region

Reading Course – pg 121 - Omar

4 - 43