Phonon, crystal vibration (atomic vibration in lattice)

Phonon: Quantized energy of lattice vibration (or regarded as heat generation)

Single atomic vibration

Transverse mode

Longitudinal mode

Two modes of Vibration

Diatomic vibration

A row of atoms (only acoustical branch)

Longitudinal acoustical mode

In-phase displacement

Transverse acoustical mode

Out-of-phase displacement

Transverse acoustical standing mode

Diatomic vibration (acoustical and optical branches)

Transverse acoustical mode for diatomic vibration

Transverse optical mode for diatomic vibration

Phonon
Crystal lattices at zero temperature posses long range order At T>0 ions vibrate with an amplitude that depends on temperature because of lattice symmetries, thermal vibrations can be analyzed in terms of collective motion of atom

Collective motion of atoms = vibrational mode: Energy content of a vibrational mode of frequency is an integral number of energy quanta . We call these quanta phonons. While a photon is a quantized unit of electromagnetic energy, a phonon is a quantized unit of vibrational (elastic) energy.

Relationship between the vibration frequency () and phonon wave vector (k).

How to relate the vibration frequency () and phonon wave vector (k) 1. One aton per unit cell
Procedure a: consider force between atoms as an elastic spring, so atomic vibration is similar to an elastic wave (phonon wave). So now we have a wave vector (k).

Spring pulling up F = - kx

Gravity pulling down F =mg

F = ma = mg - kx = md2x/dt2 ---(1)
(this is a differential equation) g: gravity force; x: displacement The solution to equation (1) is

x = A.sin(t - ) ---------------(2) Substituted (2) into (1) we get mg - k Asin(t - ) = m[-2 Asin(t - )] ----(3) if we say atoms are in balance position, i.e. the gravity (pulling down) is equal to spring pulling up, then - kx = md2x/dt2 = m[-2 Asin(t - )] = - m2 x we get 2 = k/m or = (k/m)1/2 ---------------------(5)

Equation (5) is a classical simple oscillator, now how do we transfer the classical simple oscillator into quantum simple oscillator?
Why we need to transfer classical oscillator into quantum oscillator? Remember that phonon is a quantized energy of lattice vibration!

First we consider the form of classical energy conservation, which is the total energy E (for the atom vibration) equal to kinetic energy (mv2/2) + potential energy (kx2/2), mv2/2 + kx2/2 = E ----(6) The potential energy means work done ..(7)
m: atom mass v: atom stretching velocity (i.e. displacement / time) k: spring constant kx2/2 x: atom displacement

mv2/2

mv2/2 in (6) is equal to p2/2m according to equation (5) 2 = k/m the kx2/2 = m2x2/2, so equation (6) can be re-written as p: momentum E = p2/2m + m2x2/2 ---(8) According to the uncertainty law px > /2 ---(9) = plancks constant/2 x : position uncertainty p: momentum uncertainty then (8) becomes E = 2/8m(x)2 + m2(x)2/2---(10)

Minimizing this energy [eq (10)] by taking the derivative with respect to the position energy and setting it equal to zero gives
- 2/4m(x)3 + m2(x) = 0 ----(11) x =(2/2m)1/2 ---(12)

substitute (12) into (10) we get energy E at zero

E0 = 22m/8m + m22/2m2 = /4 + /4 = 1/2 ----(13)

The equation (13) means even energy at zero there still a vibration, which called zero-point enery (a very important concept).

If energy is not at zero then En = (n +1/2) ---(14)

Now you have quantized energy of lattice vibration Phonon

Energy is not continuous, but quantized, i.e. jump from one level to another level

N=4

N=3

Faster vibration, temp increasing

N=2

N=1

Why quantization occurs

V1

One particle Free to move on highway at any speeds V3

V2

Particles on the same lane moving same speed V3 V2

V1

Many particles Cannot freely move, but follow lanes

A heated metal (Ta) emits different spectra at different temperatures

heat-up

2000 C 1200-1500 C 600-800 C 300-600 C

A discontinuous emission profile

Phonon Dispersion Relation

force force

A chain of atoms is considered as an elastic body and springs link atoms a, b and c, then the force from atom a acting on atom b (or atom c acting on atom b) can be described by Hookes law (F = kx; k is an force constant and is replaced by C here.) x = U is atomic displacements

Fb = C[(ua-ub)-(ub-uc)] ----(1) F = ma= md2ub/dt2 = C[(ua-ub)-(ub-uc)] = C(ua + uc 2ub) ---(2)

The solution for Eq (2) with time dependent is exp(-it), so Fb = md2ub/dt2 = -m2ub, so Eq (2) can be re-written as -m2ub = C(ua + uc 2ub) ---(3) because the phonon is a traveling wave (i.e. traveling from atom a to c) so the form of traveling wave for Eq (3) is ua+c = uexp(isKa)exp(iKa) ---(4)

combine Eqs (3) and (4), we get -2.m.u.exp(isKa) = C.u{exp[i(s + 1)Ka] + exp[i(s - 1)Ka] 2.exp(isKa)} ---(5) cancel u.exp(isKa) from both sides of Eq (5), we get 2m = -C[exp(iKa) + exp(-iKa) 2] ---(6)

because 2cosKa = exp(iKa) + exp(-iKa) ---(7), so we have 2 = (2C/M)(1 - cosKa) ---(8) M: atomic mass The equation (8) is so-called phonon dispersion relation, which connects frequency () and wave vector (K).
Dispersion curve

Wave Packet and Group Velocity

What are wave pocket and group velocity ?

Eq (8) is a phonon dispersion relation for one atom in an unit cell and frequency is expressed as square (2)
If we re-write Eq (8) as = [2C/m(1-cosKa)]1/2 = 2(C/M)1/2sinKa/2----(9)
Then eq (9) tells us that there is a max value for lattice vibration frequency = 2(C/M)1/2, and lattice vibration frequency cannot exceed this value.

so the group velocity Vg = d/dK = (C/M)1/2 a.cos(1/2Ka) ----(10)

We need to ask what is the physical significance of Vg?

Transmission velocity of wave pocket is called group velocity

The group velocity Vg = 0 at BZ boundary, which means that the phonon traveling wave will become a standing wave at BZ boundary.

Acoustical branch BZ boundary

1st BZ

Standing wave Traveling wave 0 1st BZ /a

The above discussed the phonon dispersion relation based on one atom per unit cell, now if two atoms per unit cell, what happen?

Unit cell

Two atoms

un-1

vn-1

un

vn

un+1

vn+1

Each atom can vibrate in both directions

If two atoms have different masses; m and M, and M > m. the phonon dispersion relation will be:
Md2un/dt2 = C(vn-un)-C(un-vn-1) = C(vn+vn-1-2un) ---(11)
Eq (11) means adjacent atoms forcing on atom (un) with mass M.

md2vn/dt2 = C(un+1-vn)-C(vn-un) = C(un+1 +un-1 2vn) ---(12)

Eq (12) means adjacent atoms forcing on atom (vn) with mass m

if we also treat phonon as a traveling wave in two atoms per unit cell system, then solutions for traveling wave of Eqs (11) and (12) are:

un = A.exp[i(nKa - t)] ---(13) vn = B.exp[i(nKa - t)] ---(14)

A is amplitude for atom un with mass M B is amplitude for atom vn with mass m

Combining Eqs (11) and (13), we get -M2A = C[B(1 + e-iKa) -2A] ----(15)

Combining Eqs(12) and (14), we get -m2B = C[A(eiKa+1) 2B] ----(16) Combining Eqs (15) and (16), we get mM4 2C(m + M)2 + 2C2(1-cosKa) = 0 ----(17) solutions for Eq (17) is 2 = C(1/m +1/M) C[(1/m +1/M)2 - 4(sinKa/2)2/mM]1/2 ----(18)

Here we have
So we have two situations, 2 = C(1/m +1/M) + C[(1/m +1/M)2- 4(sinKa/2)2/mM]1/2 ----(19) 2 = C(1/m +1/M) - C[(1/m +1/M)2- 4(sinKa/2)2/mM]1/2 ----(20) The frequency of Eq (19) is always greater than Eq (20) ..why?

Because m is mass of smaller atom, therefore it vibrates quicker than larger atoms.

Eq (19) is called optical branch or optical mode of vibration, which has frequency always higher than (20).
Eq (20) is Acoustical branch or acoustical mode of vibration.

High frequency optical branch Low frequency acoustical branch

When k 0 Eq (19) 2 =2C(1/m +1/M )-----(21) Eq (20) 2 = C/2.[(Ka)2/(m+M )]-----(22)

boundary
=2C(1/m +1/M)

optical branch

acoustical branch = C/2.[(Ka)2/(m+M )]

k /a

1st BZ

We know that electrons in a crystal form band structure, Phonons in a crystal also form a band structure, which is shown above. The gap between optical and acoustical branch is called phonon band gap.

We know electrons, neutrons, photons carry momentum, is it the same that Phonon also carries momentum (or phonon has a momentum)?

Answer: no, phonon does not carry a momentum!

Why phonon does not carry momentum?

Answer: only real atoms can produce momentum, phonon is established on the basis of mathematics, i.e. from reciprocal lattice which is a relative coordinates to real atomic lattice.
In other words, phonon is not a real thing, but only a mathematical term!