Lattice Dynamics

related to movement of atoms determined by electronic structure

about their equilibrium positions

Physical properties of solids

Sound velocity

Thermal properties: -specific heat

-thermal expansion
-thermal conductivity
(for semiconductors)

Hardness of perfect single crystals

(without defects)
Reminder to the physics of oscillations and waves:

Harmonic oscillator in classical mechanics: Equation of motion:

m x Fspring
Hookes law

Example: spring pendulum m x D x 0 or x D ~

~ x0
m
where
x( t ) Re( ~
x( t ))
~
Solution with ~
x( t ) A ei t
x( t ) A cos( t )
where
D
m
Dx

1 X=A sin t
Epot D x 2
2

D
x
m
 Traveling plane waves: y( t ) A cos (t kx )
~ ~
Y
or y( t ) A ei( t kx )
0 in particular

y( t ) A cos (t kx )
X=0: y( t ) A cos t
0
X
t=0: y( x ) A cos kx
Particular state of oscillation Y=const
travels according

d
solves wave equation t kx d const. 0
dt dt
~ ~ i( t kx ) 1 2y 2y
y( t ) A e x v


2
v
2 2 k 2 /
v t x 2
 Transverse wave

Longitudinal wave

Standing wave

~ ~
y1 A ei(kx t )

~ ~
y 2 A ei(kx t )
~
ys ~
y1 ~
~

y 2 A ei(kx t ) ei(kx t )
~

A eikx eit e it ~
2 A eikx cos t

s ) 2 A cos kx cos t
ys Re( y%
 2 >10-8m
Large wavelength k 0

10-10m
8
Crystal can be viewed as a continuous medium: good for 10 m

Bs 1
Speed of longitudinal wave: v where Bs: bulk modulus with
Bs
(ignoring anisotropy of the crystal)
1
Bs determines elastic deformation energy density U Bs2 compressibility
2

(click for details in thermodynamic context) V

dilation
V

E.g.: Steel
Bs
v Bs=160 109N/m2 160 109 N / m2 m
v 4512
=7860kg/m3 7860 kg / m3 s
< interatomic spacing continuum approach fails

In addition: vibrational modes quantized phonons

 Vibrational Modes of a Monatomic Lattice

Linear chain:

Remember: two coupled harmonic oscillators

Symmetric mode Anti-symmetric mode

Superposition of normal modes

 generalization Infinite linear chain

How to derive the equation of motion in the harmonic approximation ?

n-2 n-1 n n+1 n+2
D a

un-2 un-1 un un+1 un+2

Fnr D un un1
Fnl D un un1

un-2 un-1 un un+1 un+2

fixed
 Total force driving atom n back to equilibrium

Fn D un un1 D un un1 D un1 un1 2un

n n

equation of motion n Fn
mu
D
n un1 un1 2un
u
m

Solution of continuous wave equation u A ei(kx t )

approach for linear chain un A e

i(kna t )
? Let us try!

n 2 A ei(kna t ) ,
u un1 A ei(kna t )eika , un1 A ei(kna t )eika

2
m

D ika
e eika 2 2 2
D
m
1 cos ka 2
D
m
sin(ka / 2)
 D
2 sin(ka / 2)
m

D
2
m
Note: here pictures of transversal waves
although calculation for the longitudinal case

2
Continuum limit of acoustic waves: k 0

D D
sin ka / 2 ka / 2 ... ak v a
m k m
 2 k
k k h , here h=1
a

2
i((k h ) na t )
un A ei(k na (k )t ) A ei(k na t ) A e a A ei(k na t )ei2 h n A ei(k na t )

2 1-dim. reciprocal
(k ) (k ) k k h
a lattice vector Gh ei2 h n 1

Region k is called
a a
un (k , (k)) un (k, (k )) first Brillouin zone
 Brillouin zones

We saw: all required information contained in a particular volume in reciprocal space

a
first Brillouin zone 1d:
2
rn n a ex Gh h e
a x
Gh r n 2m where m=hn integer

2
a
1st Brillouin zone

In general: first Brillouin zone Wigner-Seitz cell of the reciprocal lattice

 Vibrational Spectrum for structures with 2 or more atoms/primitive

Linear diatomic chain:

2n-2 2n-1 2n 2n+1 2n+2

D a

2a

u2n-2 u2n-1 u2n u2n+1 u2n+2

D
2n
Equation of motion for atoms on even positions: u u2n1 u2n1 2u2n
m

D
2n1
Equation of motion for atoms on even positions: u u2n 2 u2n 2u2n1
M

Solution with: u2n A e

i( 2kna t )
and u2n1 B ei(( 2n1)ka t )
 D D D D B cos ka
A 2 B(eika e ika ) 2A A 2 2 2 B cos ka A2
m D 2
m m m
2 m
D D
D B 2 2 2 A cos ka
B2 A(eika e ika ) 2B M M
M
Click on the picture to start the animation M->m
note wrong D
axis
2 in the movie
2D
1 1

m m M
2
D 2 D 2 4 D cos 2 ka
m2 M2
Mm

D
D2 D 2 D 2 4 D2 2
4 2 2 4 cos 2 ka M
Mm M m Mm

D D D2
1 cos ka 0
4 2
2 4 2
m M Mm

2 2

sin2 ka
2
2 1 1 1 1
k : D D
2a m M m M
2
1 1 1 1 4 sin2 ka
2 D D
m M m M Mm D D
2 , 2
m M
 Atomic Displacement
Optic Mode
B m
k 0
A M

Click for animations

Atomic Displacement

B Acoustic Mode
k 0 1
A
 Dispersion curves of 3D crystals

3D crystal: clear separation into longitudinal and transverse mode only possible in
particular symmetry directions

Every crystal has 3 acoustic branches sound waves

1 longitudinal of elastic theory
acoustic
2 transverse

Every additional atom of the primitive basis further 3 optical branches

again 2 transvers
1 longitudinal

p atoms/primitive unit cell ( primitive basis of p atoms):

3 acoustic branches + 3(p-1) optical branches = 3p branches

1LA +2TA (p-1)LO +2(p-1)TO

 z
y
Intuitive picture: 1atom 3 translational degrees of freedom
x

3+3=6 degrees of freedom=3 translations+2rotations

+1vibraton
# atoms
in primitive
basis # of primitive
unit cells

Solid: p N atoms 3p N vibrations

no translations, no rotations
Part of the phonon dispersion relation of diamond
2 fcc sublattices vibrate against one another
However, identical atoms no dipole moment

Longitudinal Optical

Transversal Optical
degenerated
1 1 1
( , , )
(0,0,0) 4 4 4
Longitudinal Acoustic

diamond lattice: fcc lattice with basis

Transversal Acoustic

P=2
degenerated
2x3=6 branches expected
 Phonon spectroscopy

Inelastic interaction of light and particle waves with phonons

Constrains: conservation law of

momentum energy

Condition for inelastic scattering in elastic sattering

k k 0 q Ghkl 0 (q) 0
for photon
phonon scattering
wave 2k 2 2k 0 2
vector l at tic e (q) 0
pr ocal 2Mn 2Mn
i
sc
att Rec vector for neutrons
er incoming wave
ed
wa
ve quasimomentum

k k 0 q Ghkl


0 k

k 0 (q)
q
Triple axis neutron spectrometer

@ ILL in Grenoble, France

 Very expensive and involved experiments

Table top alternatives ?

Yes, infra-red absorption and

inelastic light scattering (Raman and Brillouin)

However only q0 accessible

see homework #8

Lonely scientist in the reactor hall