# 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 = α (un +1 − un ) − α (un − un −1 ) 2 dt

Assume un = Aei ( kX n −ωt ) , where X n = na , then we' ll get M ( −ω 2 ) eikna = −α 2eikna − eik ( n +1) a − eik ( n −1) a ,
which leads to ω ( k ) = ω M sin( ka / 2) , ω M = 2 α / M

dispersion relation (色散關係)

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

ω
λ < 2a λ > 2a λ > 2a λ < 2a
(redundant)

k -π/a π/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 −ωt ) , X n = na
Pattern of vibration: • k = 0時, exp(ikXn)=1. 所有原子同步振動，此時其恢復力接近於零。 • k = p/a時,exp(ikXn) = (-1)n. 相鄰的原子反向振動，形成駐波。此時恢復力最大。 (Similar to Bragg reflection) Velocity of wave: • 長波的頻率為w = (wMa/2)k。 這時候相速度w/k與群速度dw/dk的值相同。 • 在k = p/a時由於振動波為駐波，所以群速度為零。

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 −ωt ) dk

z

z

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 dω ( k 0 ) ω ( k ) = ω ( k0 ) + k − k0 dk

b

⇒ f ( x , t ) = ei[ k0dω ( k0 )/ dk −ω ]t F ( k )eik [ x − dω ( k0 )/ dk ⋅t ]dk =e
i [ k 0 dω ( k 0 )/ dk −ω ]t

z

g

FG x − dω (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 − ωt )], u8 = u0 ⇒ exp(ikL) = 1
∴k = m 2π m 2π = , 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 = −α (2u2 n +1 − u2 n − u2 n + 2 ), 2 dt d 2 u2 n + 2 M1 = −α (2u2 n + 2 − u2 n +1 − u2 n +3 ). 2 dt M2
2

 u2 n +1   A1eikX 2 n+1  − iωt 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 

 2α − M 2ω 2 −2α cos(ka / 2)   A1      = 0, 2 2α − M 1ω   A2   −2α cos( ka / 2)

 2α − M 2ω 2 −2α cos(ka / 2)  det   = 0. 2α cos( ka / 2) 2α − M 1ω 2  −
2

⇒ ω±

F1 = αG HM

1

1 + ±α M2

IJ K

FG 1 HM

1

1 + M2

IJ K

2

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 • 一塊三維晶體如果每個 單位晶胞有p種不同原子, 則其聲子譜會有 3條acoustic branches, 3(p-1)條optical branches。 • 一塊三維晶體如果有N個 單位晶胞，則每個分支會 有N個normal modes。 • 因此總振動模式數為 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 α 2 H= + x 2m 2
² Classically, it oscillates with a single freq w=(a/M)1/2 The energy e can be continuously changed.

² After quantization, the energy becomes discrete ε = n +

is the energy of an energy quantum

FG H

1 hω 2

IJ K

² 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) ε (k ) =  nk +  hω (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 hω ( 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:
ε A ( k ) = (nkA + 1 / 2) hω A ( k )
O ε O ( k ) = ( nk + 1 / 2 ) hω O ( k )

for an acoustic mode for an optic mode

• The total vibrational energy of the crystal is
E = ∑ hω A ( k ) nkA +
k

FG H

1 1 O + ∑ hω 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 −ωt ) n dt

= MA( −iω )e

− iωt

∑e
n=0

N −1

ikna

uniform translation of the crystal 1 − eikNa = MA( −iω )e 1 − eika = 0 since k = 2πm / Na ( ≠ 0 ONLY when k = 0)
− iωt

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.