Crystal Vibration

Equilibrium

Hot Cold

Energetic atomic vibrations

Conduction of heat in insulators involves the generation and

propogation of atomic vibrations through the bonds that couple the
atoms. (An intuitive figure.)
 Crystal Vibration
Interatomic Bonding
Energy Spring constant (C)
Parabolic Potential of
Harmonic Oscillator s-1 s s+1
ro Distance
x Mass (M)

Eb
Transverse wave:

3
ur1 ur ur+1

Atoms executing longitudinal vibrations parallel to x.

 Crystal Vibration of a Monoatomic Linear Chain

Longitudinal wave of a 1-D Array of Spring Mass System

Spring constant, g M
Mass, m

Equilibrium
Position
a

Deformed
Position
xun-1
s-1 usx n x n+1
us+1

us: displacement of the sth atom from its equilibrium position

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6
Solution of Lattice Dynamics s-1 s s+1

Same M
Wave solution:
u(x,t) ~ uexp(-iwt+iKx)
Time dep.:
w: frequency
K: wavelength

= uexp(-iwt)exp(isKa)exp(iKa)

cancel

Identity:

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Trig:
 w-K Relation: Dispersion Relation

l: wavelength
K = 2/l 2a
lmin = 2a
Kmax = /a 8
-/a<K< /a
 Polarization and Velocity

w 2 M = C2  exp  iKa   exp iKa  = 2C 1  cos Ka 

2C
1  cos Ka 2
1
w=
M
Group Velocity:
dw
vg =
Frequency, w

dK
Speed of Sound:
dw
vs = lim
K 0 dK

0 Wave vector, K /a

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 Two Atoms Per Unit Cell
Lattice Constant, a
M2 M1

yn-1 xn yn xn+1

2 f: spring constant
= f  yn  yn1  2 xn 
d xn
M1 2
dt
d 2 yn
M2 2
= f xn1  xn  2 yn 
dt
Solution:
Ka

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 Acoustic and Optical Branches
Ka

1/µ = 1/M1 + 1/M2

What is the group velocity of the optical branch?

What if M1 = M2 ? K 11
 Polarization
Lattice Constant, a TA & TO

LA & LO

yn-1 xn yn xn+1 Optical

Vibrational
Modes
Total 6 polarizations
Frequency, w LO
TO

TA
LA

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0 Wave vector, K /a
Dispersion in Si

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 Dispersion in GaAs (3D)

LO LO
8 TO TO
Frequency (1012 Hz)

LA LA
4

2 TA
TA

0
0.4 0.2 0 0.2 0.4 0.6 0.8 1.0
L (111) Direction  Ka/ (100) Direction X

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 Allowed Wavevectors (K)

A linear chain of N=10 atoms

with two ends jointed x
a
Solution: us ~uK(0)exp(-iwt)sin(Kx), x =sa
B.C.: us=0 = us=N=10

K=2n/(Na), n = 1, 2, …,N
Na = L

Only N wavevectors (K) are allowed (one per mobile atom):

K= -8/L -6/L -4/L -2/L 0 2/L 4/L 6/L 8/L /a=N/L

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 Allowed Wave Vectors in 3D

2 4 N
K x , K y , K z = 0; ; ;...;
L L L

N3: # of atoms

Kz
Ky
Kx 2/L

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 Phonon Energy

•The linear atom chain can only have

N discrete K  w is also discrete Distance

• The energy of a lattice vibration mode at

frequency w was found to be
 1
u =  n  w hw
 2

• where ħw can be thought as the energy of a

particle called phonon, as an analogue to photon

• n can be thought as the total number of

phonons with a frequency w, and follows the
Bose-Einstein statistics:
1
n =
 w  Equilibrium distribution
exp    1 17
 k BT 
Total Energy of Lattice Vibration

El = 

  1
  n w K , p  2 w K , p
p K

p: polarization(LA,TA, LO, TO)

K: wave vector

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 Reflected waves

Backward wave
A' B' C'
-k
k
Forward wave
x
A B C

An electron wave propagation through a linear lattice. For certain k values

the reflected waves at successive atomic planes reinforce each other to
give rise to a reflected wave travelling in the backward direction. The
electron then cannot propagate through the crystal.
 k=±/a
2
c
Energy = Ec

s2
Energy = Es

Forward and backward waves in the crystal with k = ± /a give rise to
two possible standing waves, c and s. Their probability density
distributions, c2 and s2 , have maxima either at the ions or
between the ions.