Handout 17

Lattice Waves (Phonons) in 1D Crystals: Monoatomic Basis and

Diatomic Basis

In this lecture you will learn:

• Equilibrium bond lengths

• Atomic motion in lattices
• Lattice waves (phonons) in a 1D crystal with a monoatomic basis
• Lattice waves (phonons) in a 1D crystal with a diatomic basis
• Dispersion of lattice waves
• Acoustic and optical phonons

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

The Hydrogen Molecule: Equilibrium Bond Length


V r 
The equilibrium distance between the two
EA
hydrogen atoms in a hydrogen molecule is
set by the balance among several different EB
competing factors:

• The reduction in electronic energy due to

co-valent bonding is 2Vss . If the atoms -d 0 d x
are too far apart, Vss becomes to small
 
1s r  dxˆ  Hˆ 1s r  dxˆ   Vss
E A  E1s  Vss

2 : E1s 1: EA
• If the atoms are too close, the positively
2Vss
charged nuclei (protons) will repel each
other and this leads to an increase in the 1 : EB
system energy
EB  E1s  Vss
• Electron-electron repulsion also plays a
role

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

1
 A Mass Attached to a Spring: A Simple Harmonic Oscillator
Equilibrium position Stretched position

M M

x u x

0 0
Potential Energy: Kinetic Energy:
PE varies quadratically with 2
1 M  du 
PE  V u   k u 2 the displacement “u ” of the KE   
2 mass from the equilibrium 2  dt 
spring constant = k position
(units: Newton/meter)

Dynamical Equation (Newton’s Second Law):

d 2u dV Restoring force varies linearly with

M 2
  k u the displacement “u ” of the mass
dt du from its equilibrium position
Solution:
k
u t   A cosot   B sinot  where: o 
M
ECE 407 – Spring 2009 – Farhan Rana – Cornell University

A 1D Crystal: Potential Energy

Consider a 1D lattice of N atoms:   Atoms can move only
Rn  n a1 in the x-direction

a1  a xˆ x

• The potential energy of the entire crystal can be expressed in terms of the positions
of the atoms. The potential energy will be minimum when all the atoms are at their
equilibrium positions.

• Let the displacement of the atom at the lattice site given by Rn from its equilibrium
 

position be u Rn

• One can Taylor expand the potential energy of the entire crystal around its minimum
equilibrium value:
0

     
   
V u R1 , u R2 , u R3 .......... .. u RN   VEQ    V

  EQ  
u R j

u Rj
j

 2V
    EQ u R j  u Rk 
1  
   
2 k j u R j u Rk
Potential energy varies quadratically with the displacements of the
atoms from their equilibrium positions
ECE 407 – Spring 2009 – Farhan Rana – Cornell University

2
 A 1D Crystal: Potential and Kinetic Energies
A1D lattice of N atoms:  
Rn  n a1

a1  a xˆ x

Potential Energy:

 2V
    EQ u R j , t  u Rk , t 
1  
V  VEQ    
2 k j u R j u Rk
 2V
     
   
 
1  
 VEQ    K R j , Rk u R j , t u Rk , t K R j , Rk 
    EQ
 
2k j u R j u Rk

Kinetic Energy:
 2

M  du R j , t
KE  
j 2  dt 

• The kinetic energy of all the atoms is the sum of their individual kinetic energies

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

A 1D Crystal: Dynamical Equation

A1D lattice of N atoms:  
Rn  n a1

a1  a xˆ x

Write Newtons law for the atom sitting at the site Rn :

  

d 2u Rn , t
   
V   
M     K Rn , R j u R j , t
dt 2  
u Rn j

Remember that:

 2V
 
 
K R j , Rk 
    EQ
 
u R j u Rk

The restoring forces on the atoms vary linearly with the displacement of the atoms
from their equilibrium positions

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

3
 Dynamical Equation for Nearest-Neighbor Interactions
A1D lattice of N atoms:

  

d 2u Rn , t
   
V   
M     K Rn , R j u R j , t
dt 2 u Rn   j

Assume nearest-neighbor interactions:

 
 
K Rn , R j    j ,n  1    j ,n 1  2  j ,n
This gives:

    u R , t   u R , t    u R , t   u R , t 


d 2u Rn , t
M 2 n n 1 n n 1
dt
The constants “” provide restoring forces as if the atoms were connected together
with springs of spring constant “”

The constant  is called “force constant” (not spring constant) in solid state physics

We have N linear coupled differential equations for N unknowns


u Rn , t   n  0,1,2.......N  1
ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Solution of the Dynamical Equation: Lattice Waves (Phonons)

  
A1D lattice of N atoms: a1  a xˆ Rn  n a1

    u R , t   u R , t    u R , t   u R , t 


d 2u Rn , t
M 2 n n 1 n n 1
dt
Assume a solution of the form:

 
 
Represents a wave with

u Rn , t   Re u q  e i q . Rn e  i  t
 wavevector q , frequency ,

and amplitude u q 
  
u Rn , t   u q  e i q . Rn e  i  t

Or: Slight abuse of notation

Note that:

u Rn  1, t   u q  e i q . Rn  1 e  i  t  u q  e i q . Rn  a1  e  i  t
       

    
 e i q . a1u q  e i q . Rn e  i  t

u Rn 1, t   u q  e i q . Rn 1 e  i  t  u q  e i q . Rn  a1  e  i  t

       

    
 e  i q . a1u q  e i q . Rn e  i  t
ECE 407 – Spring 2009 – Farhan Rana – Cornell University

4
 Solution of the Dynamical Equation: Lattice Waves (Phonons)
  
A1D lattice of N atoms: a1  a xˆ Rn  n a1

    u R , t   u R , t    u R , t   u R , t 


d 2u Rn , t
M 2 n n 1 n n 1
dt
  
 
Plug in the assumed solution: u Rn , t  u q  e i q . Rn e  i  t

q  q x xˆ

To get:
 
    
 
  
  2 M u q    u q   e  i q . a1 u q    u q   e  i q . a1 u q  
Which simplifies to:
2  
2  1  cosq . a1
M
 
4  q . a1 
 sin2  
M  2 

Or:   Since  is always positive, the

4  q . a1  negative sign is chosen when the
 sin 
M  2  sine term is negative
ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Solution of the Dynamical Equation: Lattice Waves (Phonons)

  
A1D lattice of N atoms: a1  a xˆ Rn  n a1

 
  
4  q . a1 
  
Solution is: u Rn , t  u q  e i q . Rn e  i  t and 
M
sin 
 2 


u Rn 
a

x


• The lattice waves are like the compressional sound waves in the air

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

5
 Solution of the Dynamical Equation: Lattice Waves (Phonons)
  
A1D lattice of N atoms: a1  a xˆ Rn  n a1

 
  
4  q . a1 
  
Solution is: u Rn , t  u q  e i q . Rn e  i  t and 
M
sin 
  2 
u Rn 
a

x


The relation:
  
4  q . a1  4 q a
 sin  sin x 
M  2  M  2 
represents the dispersion of the lattice
waves or phonons

qx
 

a a
ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Lattice Waves and the First BZ

 
  
4  q . a1 
  
Solution is: u Rn , t  u q  e i q . Rn e  i  t and 
M
sin 
 2 
Question: What is the shortest wavelength (or the largest wavevector) the lattice
waves can have? 
uR  n  = 2a

For the shortest wavelength:

  2a 
The largest wavevector is then: First
BZ
2 
qx  
 a
The wavevector values can be restricted
to the First BZ
  qx
• No new solutions are found for values of 
the wavevector outside the first BZ a a

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

6
 Phase and Group Velocities

4 q a First
 sin x  BZ
M  2 
Phase velocity and group velocity of lattice waves
are defined as: 
   q  
v p q    qˆ
1D

 xˆ
q qx qx
 
   d 
v g q    q  q 
1D a a

 xˆ
dq x
Case I: For qx ≈ 0 (i.e. qx a << ):

 Linear 
 qx a dispersion  vp  a  vg
M M

Case II: For qx a = :

4 a
4  vp 
 M 
M
 vg  0

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Periodic Boundary Conditions  

A1D lattice of N atoms: a1  a xˆ Rn  n a1

In the solution:
  
u Rn , t   u q  e i q . Rn e  i  t


allowed values of the wavevector depend on the boundary conditions

Periodic Boundary Condition:

The N-th atom is the same as the 0-th atom
This implies:
      N-1 0 1
u RN , t   u q  e i q . RN e  i  t  u R0 , t   u q  e i q . R0 e  i  t
 

 e i q . RN  R0   1
  

First
 ei qxN a  1 BZ

 m  integer
m 2 
 qx   N N
N a   2  m  2
 2  qx

a Na a
ECE 407 – Spring 2009 – Farhan Rana – Cornell University

7
 Counting and Conserving Degrees of Freedom
 
A1D lattice of N atoms: a1  a xˆ Rn  n a1

• We started with N degrees of freedom which were related to the motion in 1D of N

different atoms
• The dynamical variables were the amplitudes of the displacements of N different
atoms

u Rn , t   n  0,1,2.......N  1

We then ended up with lattice waves: First

   
   
u Rn , t   Re u q  e i q . Rn e  i  q  t  Re u q , t  e i q . Rn
 
 BZ

• There are N different lattice wave modes

corresponding to the N different possible
wavevector values in the first BZ
  qx
• The dynamical variables are the amplitudes of  2
the N different lattice wave modes a Na a
  m 2 N N
u q , t   qx  and  m
 N a 2 2
The number of degrees of freedom are the same before and after – as they should be!

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Counting and Conserving Degrees of Freedom

The atomic displacements,


u Rn , t   n  0,1,2.......N  1
taken together provide a complete description of the motion of all the atoms in the
crystal

In general, one can expand the atomic displacements in terms of all the lattice wave
modes (resembles a Fourier series expansion):


u Rn , t    
   
Re u q  e i q . Rn e  i  q  t
q in FBZ

 
u q  i q . R n  i  q  t u * q   i q . R n i  q  t
   e e  e e
q in FBZ 2 2
 
u q , t  i q . R n u * q , t   i q . R n
   e  e
q in FBZ 2 2

Therefore, the lattice wave amplitudes also provide a complete description of the
motion of all the atoms in the crystal

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

8
 Lattice Waves (Phonons) in a 1D crystal: Diatomic Basis
A1D lattice of N red atoms and N blue atoms and N primitive cells:  
 
M1 M2 d1 Rn  n a1
d2
  
a1  a xˆ n2 n1 x
Unit cell
 
The basis vectors are: d1 d 2
 
The nearest neighbor vectors are: n1 n2

The spring model for nearest neighbor interactions:

x
 
 
Let the displacement of the red atom in the n-th cell be: u1 Rn  d1, t

 
 
Let the displacement of the blue atom in the n-th cell be: u2 Rn  d 2 , t

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Lattice Waves (Phonons) in a 1D crystal: Diatomic Basis

M1 M2 2 1
 
n2 n1 x
Write the dynamical equations for both the atoms assuming nearest neighbor
interactions
 
 
d 2u1 Rn  d1, t
     

 
 
 
    
M1 2
  2 u1 Rn  d1, t  u2 Rn 1  d 2 , t  1 u1 Rn  d1, t  u2 Rn  d 2 , t
dt

 
2
 
M2
d u2 Rn  d 2 , t
 
  


  
  
 
 1 u2 Rn  d 2 , t  u1 Rn  d1, t   2 u2 Rn  d 2 , t  u1 Rn  1  d1, t   
dt 2

The constants 1 and 2 are called “force constants” (not spring constants) in solid
state physics

Assume a solution of the form:

u1 Rn  d1, t  u1q  e i q . Rn  d 1  e  i  t

  
 
   This is again a wave-like solution

with a wavevector q and
u2 Rn  d 2 , t  u2 q  e i q . Rn  d 2  e  i  t
  
 
   frequency  and different
amplitudes for the two atoms
Notice the phases
ECE 407 – Spring 2009 – Farhan Rana – Cornell University

9
 Lattice Waves (Phonons) in a 1D crystal: Diatomic Basis

M1 M2 2 1
 
n2 n1 x
Plug the solutions in the dynamical equations to get:


      
  
  2 M1 u1q    2 u1q   e i q . n2 u2 q   1 u1q   e i q . n1u2 q  
u q    u q   e u q    u q   e 
        
  2 M2 2 1 2
 i q . n1
1 2 2
 i q . n2
u1q 

Write the equations in a matrix form:

 
 
   
   2  1 e i q . n1   2 e i q . n2   u1q   2  M1 0   u1q  
 1 

      0 M  u q 
 

 u2 q 
 i q . n1
   1 e   2 e  i q . n2 1   2  2  2 

This is a 2x2 matrix eigenvalue equation that needs to be solved for each value of
the wavevector to get the dispersion of the lattice waves

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

The Dynamical Matrix

M1 M2 2 1
 
n2 n1 x
   
   
   2  1 e i q . n1
 2 e i q . n2   u1q   2  M1 0   u1q  
 1 

      0 M  u q 
 

 u2 q 
 i q . n1
   1 e   2 e  i q . n2 1   2  2  2 

 
  u1q    u1q  
Or: D q   2
   M   
u2 q  u2 q 
 
  u1q   2  u1q  
Or: M 1
D q       
u2 q  u2 q 

• The matrix D q  is called the dynamical matrix of the medium

• For any medium, in any dimension, the dispersion relations for the lattice
waves (phonons) are obtained by solving a similar matrix eigenvalue equation

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

10
 Optical and Acoustic Phonons
M1 M2 2 1

  
a1  a xˆ n2 n1 x

The frequency eigenvalues are:

 
 1  2  1 1   2 2 1 2  q . a1  1

1

1
 2 q     16 sin2   Mr M1 M2
2M r 2 Mr2 M1M2  2 


FBZ • The two frequency eigenvalues for each
Optical wavevector value in the FBZ give two phonon
bands

• The higher frequency band is called the optical

phonon band

Acoustic • The lower frequency band is called the acoustic

phonon band
  qx

a a

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Optical and Acoustic Phonons: Special Cases

M1 M2 2 1

 x
a1  a xˆ

Case I: q  0
Acoustic band:

 1 2  u1q  0   1
 q  0   qx a u q  0   A 1
1   2 M1  M2   2   

u1 Rn  d1, t  A e i q . Rn  d 1  e  i  t
  
 
 


u2 Rn  d 2 , t  A e i q . Rn  d 2  e  i  t
  
 
 
Optical

Optical band:

 1   2   u1q  0    1 
 q  0   u q  0   A   M M 
Mr  2   1 2 Acoustic

u1 Rn  d1, t  A e i q . Rn  d 1  e  i  t
  
 
 
  qx

a a
u2 Rn  d 2 , t   A 1 e i q . Rn  d 2  e  i  t
  
 
  M
M2
ECE 407 – Spring 2009 – Farhan Rana – Cornell University

11
 Optical and Acoustic Phonons: Special Cases
M1 M2 2 1

 x
a1  a xˆ 

Case I: q  0 Acoustic Mode Optical

Acoustic band (basis atoms move in-phase):

u1 Rn  d1, t  A e i q . Rn  d 1  e  i  t
  
 
 

u2 Rn  d 2 , t  A e i q . Rn  d 2  e  i  t
  
 
 
Acoustic

  qx

u a a
 a
q0

x


ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Optical and Acoustic Phonons: Special Cases

M1 M2 2 1

 x
a1  a xˆ 

Case I: q  0 Optical Mode Optical

Optical band (basis atoms move 180o out-of-phase):

u1 Rn  d1, t  A e i q . Rn  d 1  e  i  t
  
 
 

u2 Rn  d 2 , t   A 1 e i q . Rn  d 2  e  i  t
  
 
  M
Acoustic
M2
  qx
u 
a a
 a
q0

x


ECE 407 – Spring 2009 – Farhan Rana – Cornell University

12
 Optical and Acoustic Phonons: Special Cases
M1 M2 2 1

 x
a1  a xˆ

 
Case II: q  xˆ , M1  M2  M , 1   2 Acoustic Mode
a Optical

   
  2 2  u1 a xˆ    1 
  xˆ      A   i q . n1 
a  M  
u2  xˆ    e 
  a   Acoustic

   
 ei  t  qx
 
  i q . Rn  d 1  
u1 Rn  d1, t  A e a a
u2 Rn  d 2 , t  A e  i q . n1e i q . Rn  d 2  e  i  t
  
 
   

 A e i q . Rn  d 1  e  i  t
  

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Optical and Acoustic Phonons: Special Cases

M1 M2 2 1

 x
a1  a xˆ

 
Case II: q  xˆ , M1  M2  M , 1   2 Optical Mode
a Optical

   
  21  u1 a xˆ    1 
  xˆ      A   i q . n1 
a  M 
u2  xˆ    e 
Acoustic
  a  
  qx

u1 Rn  d1, t  A e i q . Rn  d 1  e  i  t
  
 
 
a a

u2 Rn  d 2 , t   A e  i q . n1e i q . Rn  d 2  e  i  t
  
 
   

  A e i q . Rn  d 1  e  i  t
  

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

13
 Counting and Conserving Degrees of Freedom
M1 M2 2 1

 x
a1  a xˆ
• We started with 2N degrees of freedom which were related to the motion in 1D of 2N
different atoms
• The dynamical variables were the amplitudes of the displacements of 2N different
atoms
 
   
u1 Rn  d1, t u2 Rn  d 2 , t   n  0,1,2.......N  1

Optical FBZ
We then ended up with lattice waves:

• There are N different modes per phonon band

corresponding to the N different possible wavevector
values in the first BZ Acoustic
• There are 2 phonon bands and therefore a total of 2N
  qx
different phonon modes
 2
• The dynamical variables are the amplitudes of the 2N a a
Na
different phonon modes

The number of degrees of freedom are the same before and after – as they should be!

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

Counting and Conserving Degrees of Freedom

The atomic displacements,
 
   
u1 Rn  d1, t u2 Rn  d 2 , t   n  0,1,2.......N  1
taken together provide a complete description of the motion of all the 2N atoms in
the crystal

In general, one can expand the atomic displacements in terms of all the lattice wave
modes – all wavevectors and all bands:

 
 
    u q  e i q . d 1   
 u1 Rn  d1, t   
1 i q . Rn  i  q  t 
     Re     e e
 
   
u
 2 nR  d 2 , t    A,O q in FBZ  u2  q  e i q . d 2  
  
   
 u q  e i q . d 1     * 
1  u1 q  e
 i q . d1    
1
 1   i q . Rn  i  q  t   i q . Rn i  q  t
      e e     e e
  A,O q in FBZ 2 u2 q  e i q . d 2  2 u * q  e  i q . d 2 
   2 
     

1 u1 q , t  e
i q . d1    
1 u1 q , t  e
*  i q . d1   
 i q . Rn  i q . Rn
       e      e
  A,O q in FBZ 2 u2 q , t  e i q . d 2 2 u q , t  e
*  i q . d 2
   2 

Therefore, the lattice wave amplitudes also provide a complete description of the
motion of all the atoms in the crystal

ECE 407 – Spring 2009 – Farhan Rana – Cornell University

14