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Crystal Vibration

This document discusses phonons in crystals from both classical and quantum mechanical perspectives. Key points: - One-dimensional and three-dimensional vibrations of crystals are analyzed classically, deriving dispersion relations. - Crystals with a basis have multiple vibration branches. Normal modes are quantized as independent quantum harmonic oscillators. - The total vibrational energy of a crystal is the sum of quanta (phonons) excited in each normal mode. Phonons act as quasiparticles with momentum. - Thermal vibrations are discussed, including the Debye-Waller factor which accounts for diffraction peak broadening due to atomic displacement.

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260 views22 pages

Crystal Vibration

This document discusses phonons in crystals from both classical and quantum mechanical perspectives. Key points: - One-dimensional and three-dimensional vibrations of crystals are analyzed classically, deriving dispersion relations. - Crystals with a basis have multiple vibration branches. Normal modes are quantized as independent quantum harmonic oscillators. - The total vibrational energy of a crystal is the sum of quanta (phonons) excited in each normal mode. Phonons act as quasiparticles with momentum. - Thermal vibrations are discussed, including the Debye-Waller factor which accounts for diffraction peak broadening due to atomic displacement.

Uploaded by

Parkfest Aradac
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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classical

Phonons I: Crystal vibrations

one dimensional vibration


one dimensional vibration for crystals with basis
three dimensional vibration
quantum theory of vibration
Dept of Phys

M.C. Chang

One dimensional vibration (classical analysis)


consider only the longitudinal motion
consider only the NN coupling
un: displacement
: elastic constant

d 2un
M
= (un +1 un ) (un un 1 )
2
dt

Assume un = Aei ( kX n t ) , where X n = na ,


then we'll get
M ( 2 )eikna = 2eikna eik ( n +1) a eik ( n 1) a ,
which leads to

( k ) = M sin( ka / 2) , M = 2 / M

dispersion relation ()

(k )=M sin(ka / 2)

Dispersion curve

< 2a

> 2a

< 2a (redundant)

k
-/a

/a

The waves with wave numbers k and k+2/a describe the


same atomic displacement

Therefore, we can restrict k to within the first BZ [-/a, /a]

Displacement of the n-th atom

un (t ) = Aei ( kX n t ) , X n = na
Pattern of vibration:
k 0, exp(ikXn) 1.
Every atom move in unison. Little restoring force.
k /a,exp(ikXn) (-1)n.
Adjacent atoms move in opposite directions. Maximum restoring force.

Velocities of wave (phase velocity, group velocity):


k 0, = (Ma/2)k
Linear dispersion, phase velocity = group velocity
k /a, group velocity 0

vp =

k
d
vg =
dk

Number of normal modes

For travelling waves, use periodic boundary condition


PBC:

u0(t) = uN(t)

For example, consider a 1-dim lattice with N atoms

un = A exp[i(kX n t )],
u N = u0 exp(ikNa) = 1
m 2

k =
or

N a

, m = 1, 2
m=

N
+ 1,
2

N=8

N
2

The value of k is discrete


k=2/Na
Each k describes a normal mode of the vibration
(i.e. a vibration with a specific frequency)

one dimensional vibration


one dimensional vibration for crystals with basis
three dimensional vibration
quantum theory of vibration

Vibration of a crystal with 2 atoms in a unit cell


vn-1

un

vn

un+1
a

d 2 un
M 1 2 = (vn + vn 1 2un ),
dt
d 2 vn
M 2 2 = (un +1 + un 2vn ).
dt

un A1eikna it
Assume = ik ( n +1/ 2) a e
vn A2 e

2 M 2 2
2 cos(ka / 2) A1

= 0,
2
2

cos(
/
2)
2

ka
M

A2

2 M 2 2
2 cos(ka / 2)
det
= 0.
2
2 M 1
2 cos(ka / 2)

1
1
1
1 4sin 2 (ka / 2)
2
+
= +
.


M
M
M
M
M
M
1
1
2
2
1
2

important
Two branches of dispersion curves (assume M2 > M1)
a
d

Patterns of vibration: (Prob.3)

similar

See a nice demo at http://dept.kent.edu/projects/ksuviz/leeviz/phonon/phonon.html

How many normal modes (k points) in each branch?


un A1eikna it
Imposing PBC on = ik ( n +1/ 2) a e
vn A2 e

u N u0
= exp(ikNa) = 1
vN v0
m 2
k =
, m = 1, 2 N
N a
N
N
m = + 1,
or
Same as before (a lattice with no basis)
2
2
The total number of k points is 2N, same as the total DOF of the atoms
(this remains true for complex crystals in higher dimensions)

Q: what happens if the two atoms in a basis are of the same type?

one dimensional vibration


one dimensional vibration for crystals with basis
three dimensional vibration
quantum theory of vibration

Three dimensional vibration


Along a given direction of propagation, there are
1 longitudinal wave and 2 transverse waves,
each may have different velocities

Sodium
(BCC)

important
FCC lattice with 2-atom basis

3D crystal with atom basis

cm-1

Rules of thumb:
For a 3-dim crystal, if each unit
cell has p atoms, then there are
3 acoustic branches,
3(p-1) optical branches
k

If a crystal has N unit cells, then each


branch has N normal modes (number of
k-points for each dispersion curve).
As a result, the total number of normal
modes of the whole crystal is 3pN
(= total DOF of this crystal).

one dimensional vibration


one dimensional vibration for crystals with basis
three dimensional vibration
quantum theory of vibration

Quantum theory of vibration


Review: 1D simple harmonic oscillator (DOF=1)

p2 2
H=
+ x
2m 2
Classically, it oscillates with a single freq =(/m)1/2
Quantization:
define
then

[ x, p ] = i
i
1

m
x

p
+

2
m
a, a = 1

a=

H = aa +
2

H n = n+ n
2

Creation and
annihilation operators:
if |n> is an energy
eigenstate, then

a n = n n 1
a n = n + 1 n + 1

After quantization, the energy becomes discrete n = n +


2

n = 0,1, 2

Quantization of a 1-dim vibrating lattice (see App. C for details)

p2
H =
+ ( u +1 u
2
2
m
=1
N

N atoms
DOF=N

For a given k, it vibrates with a single frequency (k)


Quantization:

[u , p ' ] = i

'

1
eik a uk

N k
1
ik a
p =
e
pk

N k

u =
Fourier transf.

then

1
e ik a u

N
1
ik a
pk =
e
p

uk =

uk , pk ' = i kk '
1
mk2
H =
pk pk +
uk uk
2
k 2m

A collection of N independent oscillators !


(each normal mode is a SHO.)

k=2m/L
L=Na

Note:

u = u ;
uk = u k ;

p = p
pk = p k

Total vibrational energy of a simple 1D lattice:

U = nk + k
2
k
Energy dispersion of a normal mode (a given k):

the number of energy quanta (called phonons, ) being excited is nk.


There are no interaction between phonons, so the vibrating lattice can
be treated as a free phonon gas.
(this is no longer true if the elastic force is nonlinear.)
In general, for a 3D crystal with atom basis

U = nk , s + k , s , s = 1 3 p (L/T, A/O...)
2
k ,s

Ashcroft and Mermin, App. F

optional

optional

A k-mode phonon acts as if it has momentum k in a scattering process


(for a math proof, see Ashcroft and Mermin, App. M)
Recoil momentum of
the crystal
(chap 2)

Elastic scattering of photon:

k = k + G

Inelastic scattering of photon:


(Raman scattering)

k = k kphonon + G

However, the momentum of a vibrating crystal with wave vector k is zero

P = M
n

dun
, un = Aei ( kX n t )
dt

= MA(i )e

it

N 1

ikna

n=0

uniform translation of the crystal


1 eikNa
= MA(i )e
1 eika
= 0 since k = 2 m / Na ( 0 ONLY when k =0)
it

no center-of-mass motion

Therefore, we call k a crystal momentum (of the phonon),


in order not to be confused with the actual momentum.

optional
Von Laue was struck in 1912 by the intuition that X-ray might scatter off
crystals in the way that ordinary light scatters off a diffraction grating.
He discussed

For example, for NaCl, the thermal fluctuation is expected to be 2


10-9 cm ~ the wavelength of X-ray 10-9 cm (Marder, p.43)
Now we know that thermal fluctuation would only broaden the
diffraction peaks, but not distroy them.
Laue did not actually do the experiment himself. Rather, he
persuaded a couple of graduate students to do the experiment for him.
Laue then set an example that has inspired PIs ever since he was
https://wasatch.biochem.utah.edu/chris/teaching/2011/SM_3.pdf
given all the credit!

optional
Debye-Waller factor due to atom vibration (Kittel. App. A)
atomic form factor

f a (G ) = d 3 e iG n( u )

displacement
u(t)

= d 3 r e iGr n(r ) e iGu , = r + u (t )

=f a (G ) e iGu
a rough estimate

Time (thermal) average

e iGu

1
= 1 i G u
G u
2
2
1
( G u )
e 2

Intensity of diffraction spot:


I=I0 e-2W

(I0 for a rigid lattice)

1
where W
2

(G u )

+ ...

2W = G 2 u 2

cos 2

G
u

1
= G2 u2
3

mion 2 2
3
u = k BT
2
2

G2
2W
k
T
e
= exp
2 B
m

ion

Debye-Waller
use

factor

optional

The larger G is, the weaker the diffraction at high temperatures.


Kittel. App. A

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