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
