Lecture 4: Lattice Dynamics (SSP 507)

By
Dr. Afaq Ahmad
Centre of Excellence in Solid State Physics
University of the Punjab Lahore.
 Lattice Dynamics
can be studied by using THREE Models

 1D Model

 2D Model
 3D Model
2D Model
 2D Model

Monoatomic
SQUARE Diatomic Chain
Lattice

Transverse Vibration Longitudinal Vibration

 Dispersion Relation
for 2D Monoatomic
SQUARE Lattice

Transverse Vibration
y
z=0
x

l-1, m+1 l, m+1 l+1, m+1

l-1, m l, m l+1, m

l-1, m-1 l, m-1 l+1, m-1

 Consider 2D monoatomic SQUARE Lattice

 Let ‘m’ be the atomic mass and 𝛾 be the Nearest Neighbor (n-n) force constant

 Taking (l, m) atom as the reference atom and its Equation of Motion is

𝑑 2 𝑈𝑧 (𝑙, 𝑚) 𝑈𝑧 𝑙 + 1, 𝑚 − 𝑈𝑧 𝑙, 𝑚 + 𝑈𝑧 𝑙 − 1, 𝑚 − 𝑈𝑧 𝑙, 𝑚 +
m = 𝛾 → (1)
𝑑𝑡 2 𝑈𝑧 𝑙, 𝑚 + 1 − 𝑈𝑧 𝑙, 𝑚 + 𝑈𝑧 𝑙, 𝑚 − 1 − 𝑈𝑧 𝑙, 𝑚
 The Normal Mode Solution

𝑈𝑧 𝑙, 𝑚 = 𝐴𝑒 𝑖(𝑞𝑥𝑙𝑎+𝑞𝑦 𝑚𝑎−𝜔𝑡)

 Using this solution in eq. (1) and after simplification we get

−𝑚𝜔2 𝐴 = 𝛾 𝑒𝑖 𝑞𝑥 𝑎 + 𝑒 −𝑖 𝑞𝑥 𝑎 − 2 + 𝑒𝑖 𝑞𝑦 𝑎
+ 𝑒 −𝑖 𝑞𝑦 𝑎
−2 𝐴

−𝑚𝜔2 = 𝛾 2𝑐𝑜𝑠𝑞𝑥 𝑎 − 2 + 2𝑐𝑜𝑠𝑞𝑦 𝑎 − 2

−𝑚𝜔2 = 2𝛾 𝑐𝑜𝑠𝑞𝑥 𝑎 − 1 + 𝑐𝑜𝑠𝑞𝑦 𝑎 − 1

𝑚𝜔2 = 2𝛾 1 − 𝑐𝑜𝑠𝑞𝑥 𝑎 + 1 − 𝑐𝑜𝑠𝑞𝑦 𝑎

 2 2
𝑞𝑥 𝑎 𝑞 𝑎
2 𝑦
𝑚𝜔 = 2𝛾 2𝑠𝑖𝑛 + 2𝑠𝑖𝑛 ( )
2 2

𝑞𝑥 𝑎 𝑞𝑦 𝑎
𝑚𝜔2 = 4𝛾 𝑠𝑖𝑛2 2
+ 𝑠𝑖𝑛 ( )
2 2

4𝛾
2 2
𝑞𝑥 𝑎 𝑞 𝑎
2 𝑦
𝜔 = 𝑠𝑖𝑛 + 𝑠𝑖𝑛 ( )
𝑚 2 2

4𝛾 𝑞𝑥 𝑎 𝑞𝑦 𝑎
𝜔2 = 𝑠𝑖𝑛 2 2
+ 𝑠𝑖𝑛 ( )
𝑚 2 2

4𝛾 2
𝑞𝑥 𝑎 2
𝑞𝑦 𝑎 1
𝜔= (𝑠𝑖𝑛 + 𝑠𝑖𝑛 ) 2 → (2)
𝑚 2 2
 Discussion
For Small value of q
𝑞𝑥 𝑎 𝑞𝑥 𝑎
sin ≈
2 2
𝑞𝑦 𝑎 𝑞𝑦 𝑎
sin ≈
2 2
4𝛾 𝑎 1
𝜔= (𝑞𝑥 2 +𝑞𝑦 2 ) 2
𝑚2

𝜸 𝟐 𝟐 𝟏𝟐
𝝎=𝒂 (𝒒𝒙 +𝒒𝒚 ) → (𝟑)
𝒎
2 12
2
𝜔∝ (𝑞𝑥 +𝑞𝑦 )
 2 2 12
𝜔∝ (𝑞𝑥 +𝑞𝑦 )

𝑞𝑦
𝜋
𝜋 𝜋 (0, ) 𝜋 𝜋
(− , ) 𝑎 ( , )
𝑎 𝑎 𝑎 𝑎

𝜋 𝜋
(− , 0) ( , 0)
𝑎 𝑎 𝑞𝑥

𝜋 𝜋
( ,− )
𝜋 𝜋 𝜋 𝑎 𝑎
(− , − ) (0, − )
𝑎 𝑎 𝑎

1st BZ: 2D Square Lattice

If we consider the 1D problem then

4𝛾 𝑞𝑥 𝑎 4𝛾 𝑞𝑦 𝑎
𝜔2 = |𝑠𝑖𝑛 2 2
| or 𝜔 = |𝑠𝑖𝑛 2 |
𝑚 2 𝑚 2
 2D Model

Monoatomic
SQUARE Diatomic Chain
Lattice

Transverse Vibration Longitudinal Vibration

Dispersion Relation
for 2D Monoatomic
SQUARE Lattice

Longitudinal Vibration
y

l-1, m+1 l, m+1 l+1, m+1

l-1, m l, m l+1, m

l-1, m-1 l, m-1 l+1, m-1

 Consider 2D monoatomic SQUARE Lattice

 Let mass of each atom = M

 Lattice Constant = a

 Nearest Neighbor (n-n) Interaction = 𝛾

 When atoms vibrate within plane, we have two equations of Motions for (l, m)th
atom, one for along x-axis and other for along y-axis.

𝑑 2 𝑈𝑥 (𝑙, 𝑚)
M = 𝛾 𝑈𝑥 𝑙 + 1, 𝑚 + 𝑈𝑥 𝑙 − 1, 𝑚 − 2𝑈𝑥 𝑙, 𝑚 → (4)
𝑑𝑡 2

𝑑 2 𝑈𝑦 (𝑙, 𝑚)
M = 𝛾 𝑈𝑦 𝑙, 𝑚 + 1 + 𝑈𝑦 𝑙, 𝑚 − 1 − 2𝑈𝑦 𝑙, 𝑚 → (5)
𝑑𝑡 2
 Consider Normal Mode Solution

𝑈𝑥 𝑙, 𝑚 = 𝐴𝑥 𝑒 𝑖(𝑘𝑥𝑙𝑎+𝑘𝑦 𝑚𝑎−𝜔𝑡)
𝑈𝑦 𝑙, 𝑚 = 𝐴𝑦 𝑒 𝑖(𝑘𝑥𝑙𝑎+𝑘𝑦 𝑚𝑎−𝜔𝑡)

 Using these solutions in Eq. (4) and Eq. (5) and after simplification we get

−𝑀𝜔2 𝐴𝑥 = 𝛾 𝑒 𝑖 𝑘𝑥 𝑎 + 𝑒 −𝑖 𝑘𝑥 𝑎 − 2 𝐴𝑥
−𝑀𝜔2 𝐴𝑦 = 𝛾 𝑒𝑖 𝑘𝑦 𝑎
+ 𝑒 −𝑖 𝑘𝑦 𝑎
−2 𝐴𝑦
 These two equations can be written

−𝑀𝜔2 𝐴𝑥 = 𝛾[2𝑐𝑜𝑠𝑘𝑥 𝑎 − 2]𝐴𝑥

−𝑀𝜔2 𝐴𝑦 = 𝛾[2𝑐𝑜𝑠𝑘𝑦 𝑎 − 2]𝐴𝑦

−𝑀𝜔2 𝐴𝑥 = 2𝛾[ 𝑐𝑜𝑠𝑘𝑥 𝑎 − 1 ]𝐴𝑥

−𝑀𝜔2 𝐴𝑦 = 2𝛾[ 𝑐𝑜𝑠𝑘𝑦 𝑎 − 1 ]𝐴𝑦
 −𝑀𝜔2 𝐴𝑥 = −2𝛾[ 1 − 𝑐𝑜𝑠𝑘𝑥 𝑎 ]𝐴𝑥
−𝑀𝜔2 𝐴𝑦 = −2𝛾[ 1 − 𝑐𝑜𝑠𝑘𝑦 𝑎 ]𝐴𝑦

𝑘𝑥 𝑎
M𝜔2 𝐴𝑥 = 2𝛾 2𝑠𝑖𝑛2 𝐴𝑥
2

M𝜔2 𝐴𝑦 = 2𝛾[2𝑠𝑖𝑛 2 𝑘𝑦 𝑎 ]𝐴𝑦

2

𝑘𝑥 𝑎
M𝜔2 𝐴𝑥 = 4𝛾 𝑠𝑖𝑛2 𝐴𝑥
2
2 𝑘𝑦 𝑎
M𝜔2 𝐴𝑦 = 4𝛾 𝑠𝑖𝑛 𝐴𝑦
2

𝑘𝑥 𝑎
𝑀𝜔2 − 4𝛾𝑠𝑖𝑛2 𝐴𝑥 + 0𝐴𝑦 = 0 → (6)
2

2
𝑘𝑎 2
0 𝐴𝑥 + 𝑀𝜔 − 4𝛾𝑠𝑖𝑛 𝐴𝑦 = 0 → (7)
2
 In matrix form these two equations can be written as

2
𝑘𝑥 𝑎 2
𝑀𝜔 − 4𝛾𝑠𝑖𝑛 0 𝐴𝑥
2 0
𝐴 = → (8)
𝑘𝑦 𝑎 𝑦 0
0 𝑀𝜔2 − 4𝛾𝑠𝑖𝑛2
2

 For Non-Trivial Solution

𝑘𝑥 𝑎
𝑀𝜔2 − 4𝛾𝑠𝑖𝑛2 0
2 =0
2 2
𝑘𝑦 𝑎
0 𝑀𝜔 − 4𝛾𝑠𝑖𝑛
2
 But from eq. (6) and eq. (7) we can see that

4𝛾 𝑘𝑥 𝑎
𝜔2 = 𝑠𝑖𝑛2 ; 𝐴𝑥 ≠ 0 , 𝐴𝑦 = 𝑎𝑟𝑏𝑖𝑡𝑟𝑎𝑟𝑦
𝑚 2

And

4𝛾 𝑘𝑦 𝑎
𝜔2 = 𝑠𝑖𝑛 2 ; 𝐴𝑦 ≠ 0 , 𝐴𝑥 = 𝑎𝑟𝑏𝑖𝑡𝑟𝑎𝑟𝑦
𝑚 2
 Discussion
Case - 1
 When the phonon wave propagates along < 1 0 > symmetry direction
then
k= 𝑘, 0

𝑘𝑥 𝑎 𝑘𝑎 𝑘𝑦 𝑎
𝑠𝑖𝑛 = 𝑠𝑖𝑛 𝑎𝑛𝑑 𝑠𝑖𝑛 =0
2 2 2
 So for this case, the matrix Eq. (8) becomes

4𝛾 𝑘𝑎
𝜔2 − 𝑠𝑖𝑛 2 0 𝐴𝑥 0
𝑀 2 𝐴𝑦 =
0
0 𝜔2
 4𝛾 𝑘𝑎
𝜔2 − 𝑠𝑖𝑛 2 0 𝐴𝑥 0
𝑀 2 𝐴𝑦 =
0
0 𝜔2

4𝛾 𝑘𝑎
𝜔2 − 𝑠𝑖𝑛 2 𝐴𝑥 = 0
𝑀 2

&

𝜔 2 𝐴𝑦 = 0

Now there arises two cases

 4𝛾 2 𝑘𝑎
i. If 𝜔2 − 𝑀
𝑠𝑖𝑛 𝐴𝑥 = 0 then
2
2
4𝛾 2
𝑘𝑎
𝜔 = 𝑠𝑖𝑛 , 𝐴𝑥 ≠ 0, 𝐴𝑦 = 0
𝑀 2

Which means that the Phonon wave is

LONGITUDINAL
2
4𝛾 2
𝑞𝑎
𝜔𝐿 = 𝑠𝑖𝑛
𝑀 2
Ax

𝑞𝑥
Longitudinal
ii. If 𝜔2 𝐴𝑦 = 0
𝐴𝑦 ≠ 0, 𝜔2 = 0

𝜔𝑇 2 = 0
Ay

𝑞𝑥
Transverse
 Case - 2
 If the phonon wave propagates along < 1 1 > symmetry direction then
𝑘 𝑘
k= ,
2 2
 For this case, the matrix equation (8) becomes

4𝛾 𝑘𝑎
𝜔2 − 𝑠𝑖𝑛2 0
𝑀 2 2 𝐴𝑥 0
𝐴𝑦 =
4𝛾 𝑘𝑎 0
0 𝜔2 − 𝑠𝑖𝑛 2
𝑀 2 2
 4𝛾 𝑘𝑎
𝜔2 − 𝑠𝑖𝑛 2 𝐴𝑥 = 0
𝑀 2 2
4𝛾 𝑘𝑎
𝜔2 − 𝑠𝑖𝑛2 𝐴𝑦 = 0
𝑀 2 2

 From these two equations we can see that

4𝛾 𝑘𝑎
𝜔2 = 𝑠𝑖𝑛 2
𝑀 2 2

𝑏𝑒𝑐𝑎𝑢𝑠𝑒 𝐴𝑥 ≠ 0, 𝑎𝑛𝑑 𝐴𝑦 ≠ 0
Thus for Interaction up to Nearest
Neighbor (n-n), we cannot know about the
wave-nature so to study the wave-nature
we consider the interaction up to

Next Nearest Neighbor