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This is about lattice dynamics.

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So far we have assumed the atoms to be stationary. In reality this is never he case as even

at zero temperature the atoms undergo zero point motion in accordance with Heisenberg’s

Uncertainty Principle. As the atoms are coupled through the interatomic potential, their

oscillations around the equilibrium positions are highly correlated and can be described in

terms of lattice waves. These lattice dynamics play an important role in the thermal

properties of solids (e.g. specific heat, thermal conductivity).

Before addressing the coupled vibrations of atoms, we review the propagation of elastic

waves in the continuum approximation—the long wavelength limit where the solid is

considered to have a uniform density. The elastic distortions propagate at the speed of

sound ݒ௦ . Displacements of the material ܝcan be parallel or perpendicular to the

propagation vector = |ܓ|( ܓ2ߨ/ߣ).

displacements u

(compression wave) (shear wave)

ܝ = ܝ ݁ (ିܚ⋅ܓఠ௧) in 3D

or

ݑ = ݑ ݁ (௫ିఠ௧) in 1D

dispersion relation (the plot of ߱ vs ݇), and is constant

(independent of ݇ or ‘dispersionless’).

డఠ

The group velocity ݒ = is equal to ݒ௦ . In general, the

డ

speed of sound for transverse and longitudinal waves is

not the same (ݒ௦ ≠ ݒ௦் ).

3-1

The Harmonic approximation

To describe lattice vibrations we will model the lattice as atoms attached by ideal springs of

spring constant ܥ. This is equivalent to approximating the interatomic potential ܷ( )ݎby a

harmonic potential and is known as the Harmonic

approximation.

డ (ି)మ డమ

ܷ( )ܽ(ܷ = )ݎ+ ( ݎ− ܽ) ቀ ቁ + ቀ మቁ +⋯

డ ୀ ଶ డ ୀ

డ

Since we are expanding about the minimum, ቀ ቁ =0

డ ୀ

and for small ( ݎ− ܽ) we can truncate the expression at the

quadratic term, leaving us with

( ݎ− ܽ)ଶ ߲ ଶ ܷ

ܷ( )ܽ(ܷ = )ݎ+ ቆ ଶቇ

2 ߲ ݎୀ

߲ܷ ߲ଶܷ

=ܨ− = −( ݎ− ܽ) ቆ ଶ ቇ

߲ݎ ߲ ݎୀ

Comparing this to Hooke’s law = ܨ− ݎ(ܥ− ܽ), shows that the spring constant ܥis the

curvature of the interatomic potential around the equilibrium separation

߲ଶܷ

=ܥቆ ቇ

߲ ݎଶ ୀ

Consider a 1D chain of identical atoms of mass ݉ connected by ideal springs of spring

1

constant ܥwith equilibrium separation ܽ.

th

If the n atom is displaced by ݑ from its equilibrium position, it will experience a net force

1

The displacements of the masses in our 1D model could represent the displacements of atomic planes in a

crystal.

3-2

nd th

From Newton’s 2 law, the equation of motion for the n atom is

బ

We look for wave-like solutions ݑ = ݑ ݁ ൫௫ ିఠ௧൯ where ݔ = ݊ܽ is the equilibrium position

th

Recheck of the n atom, ݇ = 2ߨ/ߣ and ߣ is the wavelength of the lattice wave. u_n = u_0 exp [i(kna - w)]

how these

results

were Using ݑାଵ = ݁ ݑ and ݑିଵ = ݁ ି ݑ , the equations of motion become

found ->

−݉߱ଶ ݑ = ܥ൫݁ − 2 + ݁ ൯ݑ

ଵ

which, using cos ݇ܽ = (݁ + ݁ ି ) gives

ଶ

−݉߱ଶ = 2(ܥcos ݇ܽ − 1)

Using: 1 - cos(x) = sin^2 (x/2)

݇ܽ

= −4 ܥsinଶ

2

i.e.

4 ܥଶ ݇ܽ

߱ଶ = sin

݉ 2

This is the dispersion relation for a 1D monoatomic chain. It describes how the frequency of

the wave changes with wavevector (wavelength). Every ݇ represents a solution.

Note that the dispersion relation is independent of ݊, i.e., we get the same relation starting

from any atom. Note also that although the motions of individual atoms are coupled (if one

atom starts vibrating it will transfer energy to adjacent atoms and set them into motion), our

wavelike solutions are uncoupled. Each ݇ has a definite frequency ߱ and oscillates

independently of other modes, i.e., the solutions are normal modes. This independence is a

result of the harmonic approximation (i.e., the fact that we assumed ideal springs with spring

constants that are independent of how much the spring is extended or compressed by a

passing lattice wave).

3-3

Finite chain of ܰ atoms

For an infinite chain of atoms, any value of ݇ is a solution, i.e. ߱(݇) is a continuous function.

For a finite chain of ܰ atoms, we should expect to find ܰ modes corresponding to ܰ

equations of motion. To do so, we need to take into account the boundary conditions of the

ends of the chain. There are two possibilities:

i) Consider the ends to be either fixed or free

ii) Periodic boundary conditions (a.k.a. Born-von Karman boundary conditions)

Both give the same physics as long as they are applied consistently. We will choose periodic

boundary conditions, which can be visualised as a chain with its ends joined to form a ring

(for fixed-end boundary conditions see Kittel, chapter 5).

Periodic boundary conditions mean ݑ = ݑାே , i.e. ݑ ݁ =

ݑ ݁ (ାே) , so that ݇ܰܽ = 2ߨ, where = 0, ±1, … is an integer

2ߨ

݇=

ܰܽ

ଶగ

Therefore there are ܰ possible values of ݇ within a range of

గ గ

(e.g. for − <݇≤ ) spaced by

.

2ߨ

Δ݇ =

ܰܽ

In practice, ܰ is a very large number and therefore ߱(݇) is essentially a continuous function

of ݇ for many intents and purposes.

Uniqueness of the 1 st Brillouin Zone

గ గ

As in our discussion of X-ray diffraction, the first BZ, i.e., − ≤ ݇ ≤ has a very special role

as it contains all the physically unique solutions ݇.

From the periodicity of the dispersion relation we can see that waves with ݇ differing by a

ଶగ

reciprocal lattice vector = ܩ have the same frequency ߱. In fact, they actually also

represent the same pattern of atomic displacements, i.e. the same lattice wave:

2ߨ ଶగ

ቀା ቁ

݇→݇+ ,݁ →݁ = ݁ ݁ ଶగ = ݁

ܽ

ଶగ

The displacements of discrete atoms represented by a high-frequency wave ݇ + and a

low frequency wave ݇ are indistinguishable.

3-4

st

Thus the wavevectors within the 1 BZ represent a complete set of solutions. The total

st గ

number of modes within the 1 BZ is ቀ2 ቁ /Δ݇ = ܰ, as expected.

Note, the modes ±݇ are distinguishable because of their time dependence ݑ (= )ݐ

ݑ ݁ (ିఠ௧) . It is a travelling wave and can have positive or negative phase velocity ߱/݇.

గ

But at the BZ boundary where ݇ = ± , this sense of direction is lost

This is a standing wave with opposite displacements of adjacent atoms. Therefore the

గ

݇ = ± solutions are the same.

Recall that a wave with ݇ on the BZB satisfies the Bragg condition and will therefore be

గ

diffracted. So we can think of the incident wave ݇ = ± being scattered into the opposite

గ

direction to form a wave with ݇ = ∓ . The incident and backscattered waves superpose to

form a standing wave. When the Bragg condition is satisfied, a travelling wave cannot

propagate in a lattice.

When ݇ = ߨ/ܽ, ߣ = 2ߨ/݇ = 2ܽ and satisfies Bragg’s law

݊ߣ = 2ܽ sin ߠ with ݊ = 1 and ߠ = 90° (2ߠ = 180°).

The group velocity represents the velocity of wave packet propagation

߲߱ ߲ ܥ ݇ܽ ܥ ݇ܽ

ݒ = = ቌ2ඨ sin ቍ = ܽඨ cos

߲݇ ߲݇ ݉ 2 ݉ 2

In the long-wavelength limit, ݇ → 0

ܥ ݇ܽ ܽ݇ ܥ

߱(݇) = 2ඨ sin ≈ 2ඨ

݉ 2 ݉ 2

߱ ܥ

ݒ = = ܽඨ = ݒ = ݒ௦

݇ ݉

The phase velocity ݒ equals the group velocity ݒ and is equal to the speed of sound ݒ௦ .

The linear (“dispersionless”) region near ݇ = 0 corresponds to the long-wavelength elastic

waves in a solid; i.e. when ߣ ≫ interactomic spacing, the detailed atomic structure becomes

irrelevant and we recover the same behaviour as in a continuous medium.

3-5

Excitations of 1D diatomic chain

We now consider a 1D chain with a two-atom basis, the two types of atom having masses ݉

and )ܯ < ݉( ܯ.

ݑܯሷ = ݒ(ܥ − 2ݑ + ݒିଵ )

݉ݒሷ = ݑ(ܥାଵ − 2ݒ + ݑ )

Try travelling wave solutions

ݑ = ݑ ݁ (ିఠ௧)

ݒ = ݒ ݁ (ିఠ௧)

Substituting into equations of motion gives

−߱ଶ ݑܯ = ܥ൫ݒ + ݒ ݁ ି − 2ݑ ൯

−߱ଶ ݉ݒ = ܥ൫ݑ ݁ + ݑ − 2ݒ ൯

We can express these coupled equations as a matrix equation

2 ܥ− ߱ଶ ܯ −ܥ൫1 + ݁ ି ൯ ݑ

ቆ ቇ ቀ ݒቁ =

−ܥ൫1 + ݁ ൯ 2 ܥ− ߱ଶ ݉

which only has solutions if the determinant of the matrix is zero, giving

߱ସ ݉ܯ− ߱ଶ 2 ܯ(ܥ+ ݉) + 4 ܥଶ − ܥଶ ᇣᇧ

൫1 +

ᇧᇧ݁ᇧᇧᇧᇤᇧ൯൫1ᇧ−

ᇧᇧ݁ᇧᇧᇥ൯ = 0

ଶାଶ ୡ୭ୱ

Solving for ߱ଶ we get the dispersion relation

߱ଶ =

2݉ܯ

Note, two atoms per primitive cell gives us 2 branches in the dispersion relation.

Let’s examine the limiting cases:

గ ଵ

1) Small ݇, ݇ ≪ → 1 − cos ݇ܽ ≈ ݇ ଶ ܽଶ

ଶ

ଵ

ଶ

2 ܯ(ܥ+ ݉) 2 ܯ(ܥ+ ݉) 2݉ܯ 1 ଶ

߱ = ± ൬1 − ଶ

⋅ ݇ ଶ ܽଶ ൰

2݉ܯ 2݉ܯ ( ܯ+ ݉) 2

ᇣᇧᇧᇧᇧᇧᇧᇧᇤᇧᇧᇧᇧᇧᇧᇧᇥ

ଵ ெ

≈൬ଵି మ మ ൰

ଶ(ெା)మ

so

2 ܯ(ܥ+ ݉) 1 1 2ܥ

߱ଶ ≈ = 2 ܥ൬ + ൰ =

݉ܯ ݉ ܯ ߤ

where ߤ is the “reduced mass”; or

3-6

ܥ

߱ଶ ≈ ݇ ଶ ܽଶ

2( ܯ+ ݉)

ଶ(ெା)

i.e. ߱ = ට – independent of ݇

ெ

or ߱ = ܽට ݇ – linear in ݇ with ݒ௦ = ݒ = ݒ = ܽට ;

ଶ(ெା) ଶ(ெା)

(compare this with ߱ = ݒ௦ ݇, ݒ௦ = ܽට for monoatomic chain).

గ

2) At zone boundary, ݇ = , 1 − cos ݇ܽ = 1 − (−1) = 2, therefore

ܯ(ܥ+ ݉) 2ܥ ଵ

߱ଶ = ± (( ܯ+ ݉)ଶ − 4)݉ܯଶ

݉ܯ 2݉ܯ

భ

The last term in brackets is equal to (( ܯ− ݉)ଶ )మ = ( ܯ− ݉) and therefore

ܯ(ܥ+ ݉) ± ܯ(ܥ− ݉) 2ܥ 2ܥ

߱ଶ = = or

݉ܯ ݉ ܯ

optical branch

acoustic branch

3-7

Repeated zone scheme

3-8

Knowing the dispersion relation, we can use the matrix equation to find the relationship

between ݑ and ݒ :

2

- For optical modes, ݑ and ݒ have opposite sign

- For acoustic modes, ݑ and ݒ have the same sign

The atomic displacements are easier to visualise for the transverse (rather than longitudinal)

modes

Acoustic

(low freq.)

Rigid displacement of the chain

Optical

(high freq.)

Generalisation to 3D

In 3D we always have 3 acoustic branches: two transverse (TA) and one longitudinal (LA)

For a two-atom basis, there is then a total of 2 × 3 = 6 branches: 3 acoustic and 3 optical.

For a -atom basis, there is a total of 3 branches: 3 acoustic and 3( − 1) optical.

Again, for each longitudinal optical branch, there are two transverse.

2

Optical modes are so called because if the two different masses are ions of opposite charge then optical

modes lead to creation of dipoles as the positive and negative ions move in opposite direction. Such modes

can be excited by the electric field of an electromagnetic wave of optical frequency, hence optical modes.

Acoustic modes are so-called because long wavelength acoustic modes correspond to sound waves.

3-9

Some examples of phonon dispersion relations

Solid neon (monoatomic, fcc)

- All modes are acoustic (just one type of atom)

- Sinusoidal dispersion

- Transverse modes are degenerate (i.e. have the same frequency and hence energy)

along high symmetry directions (e.g. [100], [111])

- More complex along [110] (next-nearest neighbour interactions)

- 2-atom basis so now have acoustic and optical modes

- Along [111] we have alternating planes of Na and Cl atoms, hence the dispersion

along reciprocal space direction labelled ሺߦǡ ߦǡ ߦሻ is most like our linear chain model

3-10

Quantisation of lattice vibrations

So far we have considered the lattice vibrations from a purely classical point of view but just

as for EM waves, the energy of lattice vibrations is quantised. By analogy with photons, a

quantum of energy of a mechanical excitation is called a phonon. In the quantum theory of

phonons, each elastic mode of frequency ߱ is treated as a quantum harmonic oscillator

(QHO) and has energy

1

ℰ = ൬݊ + ൰ ℏ߱

2

ଵ

The ℏ߱ is the zero-point energy due to Heisenberg’s Uncertainty Principle. When a mode

ଶ

is excited to quantum number ݊, we say it is occupied by ݊ phonons. Classically, we can

think of larger ݊ as corresponding to a larger amplitude of the wave.

Each mode ݇ corresponds to a QHO with frequency ߱(݇), so the total energy is

1

= ܧ ℰ(݇) = ൬݊(݇) + ൰ ℏ߱(݇)

2

Phonons are boson (spin 0) so there is no restriction on the number ݊ of phonons in a mode.

They obey Bose-Einstein statistics and ݊ is given by

1

݊(߱) =

݁ ℏఠ/ಳ −1

For many purposes we can think of phonons as a sort of particle (a “quasiparticle”) that

carries energy ℏ߱ and momentum ℏ݇ known as crystal momentum. It is not a true

momentum as phonons involve only relative displacements of atoms rather than the

displacement of the crystal as a whole but crystal momentum can be exchanged during

interactions with external probes (e.g. EM waves, neutrons) and is conserved within a

reciprocal lattice vector ۵.

Inelastic scattering from phonons

Phonon dispersion curves can be measured using neutron scattering. When neutrons are

scattered inelastically by a crystal (i.e., final energy ≠ initial energy), phonons are created or

destroyed. Both energy and momentum are conserved, however, as the crystal momentum

is only defined to within a reciprocal lattice vector, momentum conservation involves a ۵that

st

brings ܓ୮୦୭୬୭୬ to the 1 BZ.

Energy conservation

±ℏ߱ = ܧ − ܧ

Momentum conservation neutron

A neutron spectrometer measures ܧ and

ܓ so that the ܓand ߱ of the phonons can

be reconstructed to give the dispersion

curve.

3-11

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