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

consider only the longitudinal motion consider only the NN coupling analyzed by Newton law of motion (classical) s

d 2 un 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 ()

Dispersion curve ( k ) = M sin( ka / 2)

< 2a > 2a > 2a < 2a

(redundant)

k -/a /a

The waves with wave numbers k and k+2p/a describe the same atomic displacement

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

Displacement of the n-th atom

un (t ) = Aei ( kX n t ) , X n = na
Pattern of vibration: k = 0, exp(ikXn)=1. k = p/a,exp(ikXn) = (-1)n. (Similar to Bragg reflection) Velocity of wave: w = (wMa/2)k w/kdw/dk k = p/a

More on the group velocity (Stokes, Rayleigh, 1876/77) The total energy E associated with a wave of amplitude f(x,t) is
E (t ) = ( Af 2 + Bf& 2 )dx f ( x , t ) = F ( k )ei ( kx t ) dk

Each harmonic wave has its own phase velocity k/w, which is different from the velocity of the energy flow when the medium is dispersive (i.e. w-k relation is not linear) If F(k) is narrow (if not, more complicated), then we can approximate d ( k 0 ) ( k ) = ( k0 ) + k k0 dk

f ( x , t ) = ei[ k0d ( k0 )/ dk ]t F ( k )eik [ x d ( k0 )/ dk t ]dk =e

i [ k 0 d ( k 0 )/ dk ]t

FG x d (k ) t ,0IJ f H dk K
0

Therefore, the waveform f(x,t), and hence the energy flow, moves at the group velocity!

How many different vibrations with different k s? For travelling waves, use periodic boundary condition PBC: u0(t) = uN(t)

Consider a short 1-dim lattice with only 8 atoms

un = A exp[i ( kX n t )], u8 = u0 exp(ikL) = 1
k = m 2 m 2 = , m = 1,2L8 L 8 a

The value of k, like x, is discretized Dk=2p/Na 0 as N Each k describes a normal mode of vibration (i.e. a vibration with a specific frequency)

Crystal vibrations

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

a
d u2 n +1 = (2u2 n +1 u2 n u2 n + 2 ), 2 dt d 2 u2 n + 2 M1 = (2u2 n + 2 u2 n +1 u2 n +3 ). 2 dt M2
2

u2 n +1 A1eikX 2 n+1 it X 2 n +1 = (2n + 1)a / 2 Assume e , = ikX 2 n+ 2 X 2 n + 2 = (n + 1)a u2 n + 2 A2 e

2 M 2 2 2 cos(ka / 2) A1 = 0, 2 2 M 1 A2 2 cos( ka / 2)

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

2

F1 = G HM

1 + M2

IJ K

FG 1 HM

1 + M2

IJ K

4 sin 2 ( ka / 2) . M1 M 2

Two branches of dispersion curves (assume M2 > M1)

a d c b
Patterns of vibration

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

Crystal vibrations

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 one longitudinal wave and 2 transverse waves, each may have different velocities

Sodium (bcc)

Crystal with atom basis Rules of thumb p, 3acoustic branches, 3(p-1)optical branches N Nnormal modes 3pN (= total DOF of this system)

FCC lattice with 2-atom basis

cm-1

Crystal vibrations

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

Review: Quantization of a1-dim simple harmonic oscillator (DOF=1) p2 2 H= + x 2m 2

Classically, it oscillates with a single freq w=(a/M)1/2 The energy e can be continuously changed.

After quantization, the energy becomes discrete = n +

is the energy of an energy quantum

FG H

1 h 2

IJ K

The number n of energy quanta depends on the amplitude of the oscillator.

Quantization of a 1-dim vibrating lattice (DOF=N)

Classically, for a given k, it vibrates with a single frequency w(k). The amplitude ( and hence energy e) can be continuously changed. After quantization, the vibrational energy of the lattice becomes 1 discrete (see Appendix C) (k ) = nk + h (k ) 2 and the number of energy quanta (called phonons) is nk. There are no interaction between phonons, so the vibrating lattice can be treated as a free phonon gas. Total vibrational energy E of the lattice = summation of phonon energies.

For a given k (or wave length), the energy quantum is h ( k )

 k=2pm/L, (L=Na, m=1 N). If we write nk as nm, then the

microscopic vibrational state of the whole crystal (state of the phonon gas) is characterized by

{n , n ,...n }
1 2 N

each n is a non-negative integer

At 0o K, there are no phonons being excited. The hotter the

crystal, the more the number of phonons. In 1-dim, if there are two atoms in a unit cell, then there are two types of phonons with the following energies:
A ( k ) = (nkA + 1 / 2) h A ( k )
O O ( k ) = ( nk + 1 / 2 ) h O ( k )

for an acoustic mode for an optic mode

The total vibrational energy of the crystal is

E = h A ( k ) nkA +
k

FG H

1 1 O + h O ( k ) nk + 2 2 k

IJ K

FG H

IJ K

In general, for a crystal with more branches of dispersion

curves, just add in more summations.

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

(for a math proof, see Ashcroft and Mermin, App. M)

Recoil momentum of the crystal

Elastic scattering of photon: Inelastic scattering of photon: (Raman scattering)

hk= hk + hG

(chap 2)

hk= hk hkphonon + hG

However, the physical momentum of a vibrating crystal with wave vector k is zero du P = M n , un = Aei ( kX n t ) n dt

= MA( i )e

it

e
n=0

N 1

ikna

uniform translation of the crystal 1 eikNa = MA( i )e 1 eika = 0 since k = 2m / Na ( 0 ONLY when k = 0)
it

no center-of-mass motion
Therefore, we call hk a crystal momentum (of the phonon), in order not to be confused with the usual physical momentum.