Solid State Physics

Reciprocal Lattice and

Wave Diffraction
- Review: Diffraction and Fourier Analysis
- Reciprocal Lattice
- Direct Lattice  Diffraction  Reciprocal Lattice
- Brillouin Zone

1
2023 Fall K. H. Kao 高國興
 X Ray
- Induced by e- deceleration
- More energetic e- + heavier target = more energetic x rays
- Highly penetrating due to high energy

1240
λ𝑚𝑖𝑛 = (V ∙ nm)
𝑉
2 K. H. Kao 高國興
 X Ray Diffraction (XRD)
- Atoms absorb incident X rays and reemit spherical X rays
due to charge oscillation.

3 K. H. Kao 高國興
 X Ray Diffraction (XRD)
- Atoms absorb incident X rays and reemit spherical X rays
due to charge deceleration.
- Periodic atoms form a crystal => Bragg planes
- Angle of incidence = angle of reflection.
- 2dsinθ = nλ n = 1, 2, 3, …

4 K. H. Kao 高國興
 Electron Diffraction
- Davisson & Germer proved the existence of De Broglie waves (1927).

e-
54 eV
50°

d = 0.091 nm

De Broglie matter wave (theory)

h h
 
p 2mEK
6.626 10 34
Davission&Germer experiment
 Bragg eq. nλ = 2d sinθ,
2  9.110 31  54 1.6 10 19 1·λ = 2·(0.091)·(sin65°)
 0.166 nm = 0.165 nm

5 K. H. Kao 高國興
 Electron Diffraction
- Davisson & Germer proved the existence of De Broglie waves (1927).
- Double slit diffraction.

animation experiment

6 K. H. Kao 高國興
 Fourier Series and Analysis
- Any periodic function f(x) can be synthesized with appropriate sine waves.
A0 
f ( x)    Am cos(mkx)  Bm sin(mkx) f ( x)   Cn exp(ik n x)
2 m 1 n

2  1 
Am   f ( x) cos(mkx)dx Cn   f ( x) exp(ik n x)dx
 0  0

2 


Bm  f ( x) sin(mkx)dx
0

7 K. H. Kao 高國興
 Fourier Transform
- A mathematic technique to transform amplitude (wave or energy potential)
between time/spatial domain and frequency/wave number domain.
 
 
it it
- f (t )  21 F ( )e d ; F( )  f (t )e dt.
 
 
f ( x)   F (k )e ikx
dk ; F(k )   f ( x)eikx dx, wave number k  2/.
 

8 K. H. Kao 高國興
 Solid State Physics

Reciprocal Lattice and

Wave Diffraction
- Review: Diffraction and Fourier Analysis
- Reciprocal Lattice
- Direct Lattice  Diffraction  Reciprocal Lattice
- Brillouin Zone

9
2023 Fall K. H. Kao 高國興
 Periodic Lattice and Fourier Transform
- 1D electron density n(x) is a periodic function with a periodicity of a, so
n( x)  n0   C p cos(2px / a)  S p sin(2px / a)   n p ' exp(i 2p' x / a)
p 0 p'

where a is lattice constant, p are positive integers, aCp and Sp are real constants,
pʹ are all integers and complex numbers n p '  a 1  n( x) exp( i 2p' x / a)dx.
0
- Periodic condition: n(x + pʹa) = n(x).
- n p '  n p ' ensures n(x) is real.
*

- Fourier transform: n(k )  1a  n( x)eikx dx , where k = 2πpʹ/a.


n(x)
lattice point

a a a a a a a a real space x
basis
n( x)    n(k )
FourierTransform
n(k)
lattice point
reciprocal
2π/a 2π/a 2π/a 2π/a 2π/a 2π/a space k
10 K. H. Kao 高國興
 Periodic Lattice and Fourier Transform
- 3D electron density n(r) is a periodic function, so n(r )   nG exp(iG  r )
G

p p p
where r = (x,y,z) in real space and G = 2π( 1, 2, 3) in reciprocal space.
a1 a2 a3
a
nG  Vc1  n(r ) exp( iG  r )dr.
0

- Fourier transform: n(G)  1
V 

n(r )ei (Gr ) dr

n(r)
lattice point

a a a a a a a a real space r
basis
n(r )    n(G)
FourierTransform
n(k)
lattice point
reciprocal
2π/a 2π/a 2π/a 2π/a 2π/a 2π/a space k
11 K. H. Kao 高國興
 Reciprocal Lattice
- Real lattice vector: R   n j a j and reciprocal lattice vector:G   mi bi ,
j i

where nj and mi are both integers.

     
- In real lattice, n(r )   nG exp(iG  r ) and n(r )  n(r  R) ,
G
        
n(r  R)   nG exp(iG  r ) exp(iG  R)  n(r ) G  R  2  integer .
G
 ij  1, if i  j.
- Define vector bi by bi  a j  2 ij , where
 ij  0, if i  j.
- For 1D, bi // a j  i  j , b  2/a.
lattice point

a a a a a a a a real space r
lattice point
reciprocal
2π/a 2π/a 2π/a b=2π/a 2π/a 2π/a space k

12 K. H. Kao 高國興
 Reciprocal Lattice in 2D
- b1 perpendicular to a2 and b2 perpendicular to a1.
- WignerSeitz cell of reciprocal lattice called the “first Brillouin zone”.
- If |a1| > |a2|, what is the relationship btw b1 and b2?

a2
b2

a1 b2 a2

a1 b1

b1

real space reciprocal space

13 K. H. Kao 高國興
 Reciprocal Lattice in 3D
- b1 perpendicular to a2 and a3, b2 perpendicular to a1 and a3, etc.
 b1 parallel to (a2×a3), b2 parallel to (a1×a3), etc, and
        
a a a a a a
b1  2 2 3 ; b2  2 3 1 ; b3  2 1 2 ,
V V V
where V = |a1·(a2×a3)| is the volume of primitive cell.
- Reciprocal
 lattice of a reciprocal
  lattice is the original direct lattice:
 b2  b3  b3  b1  b1  b2
a1  2 ; a2  2 ; a3  2 ,
Vk Vk Vk
where Vk = |b1·(b2×b3)| is the volume of reciprocal primitive cell.
- Long lengths in real space, short lengths in reciprocal space and vice versa.

orthorhombic lattice reciprocal lattice

in real space in k space
|a3| > | a2| > | a1| |b3| < | b2| < | b1|

14 K. H. Kao 高國興
 Example
- If a1 = (1,0,0), a2 = (0,1,0) and a3 = (0,0,1), find the reciprocal lattice.
- If a1 = (1,0,0), a2 = (0,1,0) and a3 = (0,0,2), find the reciprocal lattice.
- Find the reciprocal lattice of a bcc/fcc lattice.

15 K. H. Kao 高國興
 Solid State Physics

Reciprocal Lattice and

Wave Diffraction
- Review: Diffraction and Fourier Analysis
- Reciprocal Lattice
- Direct Lattice  Diffraction  Reciprocal Lattice
- Brillouin Zone

16
2023 Fall K. H. Kao 高國興
 Electron Diffraction

reciprocal lattice

Direct  Diffraction  Reciprocal

direct lattice
17 K. H. Kao 高國興
 X Ray Diffraction (XRD)
- Since lattice constant ~ Å , emw with energy E = hc/λ = hc/(10–10 m) ≈ 103 eV,
 X-ray is useful for probing the crystal structure.
- Two explanations for XRD: Bragg and Laue (equivalent?).
- Bragg condition: 2dhklsinθ = nλ, n are positive integers, where
dhkl is the spacing of (hkl) planes.

d2

d1

18 K. H. Kao 高國興
 X Ray Diffraction (XRD)
- Since lattice constant ~ Å , emw with energy E = hc/λ = hc/(10–10 m) ≈ 103 eV,
 X-ray is useful for probing the crystal structure.
- Two explanations for XRD: Bragg
'   ' 
and Laue (equivalent?).
- Laue condition: k  k  G and | k || k | . 
- Path difference btw two lattice points  d cos   d cos   d  (nˆ  nˆ ' ).
'

- For constructive interference, d  (nˆ  nˆ ' ) m, where

'
m is an integer.
k  d  (k  k )  2m
 2 / 
- For an array of lattice points (replacing d by R),
  '      ' 
R  (k  k )  2m  e iR( k  k ' )
 1 for all Bravais lattice R  k  k  G.

n̂   1
G
k k 2

n̂ ' 1 k
G
 ' 2 =
d k
 ' ' //
 '
k k
19 K. H. Kao 高國興
 Ewald Construction for Laue Condition
- How to make sure constructive interference occurs in XRD measurement?
 varying the amplitude or direction of incident X-ray.
- Laue condition for constructive interference:
'   ' 
k  k  G and | k || k | .

k
G
kʹ
k1
k0

k

k space
20 K. H. Kao 高國興
 Structure Factor SG
- Only two lattice points considered on slide 20. Amplitude should actually be
the sum of contributions from all points.
(Amplitude means electric or magnetic field of X ray.)

- Amplitude Fk for a crystal with N cells can be written as

 i ( k k ' )r  iG r
Fk  N  dVn(r )e Laue
   N  dVn(r )e
condition
 NSG
cell cell

- Total electron concentration at r due to s atoms in a cell is the sum

 s
 
n( r )   n j ( r  r j )
j
 
  ( iG r )  ( iG  )
- Structure factor SG   cell dVn j (r  rj )e  e 
(  iGr j )
dVn j (  )e
j j 
cell
 
atomic form factor f j
C. Kittel 8th, p30  
 SG   f j e
(  iGr j )

21 K. H. Kao 高國興
 Structure Factor SG
- Structure factor
   

 
  
SG   f j e 
(  iG r j )
f j exp  i(m1b1  m2b2  m3b3 )  ( x j a1  y j a2  z j a3 )
j j


  f j exp  i 2 (m1 x j  m2 y j  m3 z j ) 
j

- Two identical atoms in a bcc cell at (xj,yj,zj) = (0,0,0) and (1/2,1/2,1/2)

S (m1 , m2 , m3 )  f 1  exp( i (m1  m2  m3 ))
S  0, when m1  m2  m3  odd integers;
2
∝ 𝑆𝐺

S  2 f , when m1  m2  m3  even integers.

2
𝐼𝑛𝑡𝑒𝑛𝑡𝑠𝑖𝑡𝑦 ∝ 𝐹𝑘

Intensity

k space
real space
hyperlink
22 K. H. Kao 高國興
 Structure Factor SG
- Structure factor
   

 
  
SG   f j e 
(  iG r j )
f j exp  i(m1b1  m2b2  m3b3 )  ( x j a1  y j a2  z j a3 )
j j


  f j exp  i 2 (m1 x j  m2 y j  m3 z j ) 
j

- Four identical points in a fcc cell at (xj,yj,zj) = (0,0,0), (0,1/2,1/2), (1/2,0,1/2)

and (1/2,1/2,0),
S (m1 , m2 , m3 )  f 1  exp(i (m2  m3 ))  exp(i (m1  m3 ))  exp(i (m1  m2 ))
S  4 f , when m1 , m2 , m3  all even integers or all odd integers

fcc
fcc

23 K. H. Kao 高國興
 XRD Application to
Gate Dielectric Analysis
- Normally, gate dielectric should be amorphous to block up leakage paths.
- Crystallization of gate dielectric can be examined by XRD.
(012)

(104)

(116)
(110)

(024)
(113)

24 K. H. Kao 高國興
 Crystallization of Gate Dielectric
- Gate dielectric crystallizes at high temperature.

200°C 400°C 600°C

12

9
R.M.S.(A)

3
700°C 800°C 900°C

0
200 400 600 800 1000
temperature (C)

25 K. H. Kao 高國興
 Solid State Physics

Reciprocal Lattice and

Wave Diffraction
- Review: Diffraction and Fourier Analysis
- Reciprocal Lattice
- Direct Lattice  Diffraction  Reciprocal Lattice
- Brillouin Zone

26
2023 Fall K. H. Kao 高國興
 Brillouin Zone
- Brillouin zone is defined as a WignerSeitz cell in reciprocal lattice.
- First Brillouin zone is the smallest volume entirely closed by
planes that are the perpendicular bisector of the reciprocal lattice
vectors drawn from  the origin.

- In 1D, a1  axˆ;  b1  2 a xˆ.
- V = a and Vk = 2π/a.

a Direct lattice
• • • • • • • • •

Reciprocal lattice
• • • • •
o
k = –π/a k = π/a

27 K. H. Kao 高國興
 Brillouin Zone
- Brillouin zone is defined as a WignerSeitz cell in reciprocal lattice.
- First Brillouin zone is the smallest volume entirely closed by
planes that are the perpendicular bisector of the reciprocal lattice
vectors drawn from the origin.   
  
- For sc, a1  axˆ; a2  ayˆ; a3  azˆ  b1  2 a xˆ; b2  2 a yˆ; b3  2 a zˆ
- V = |a1·(a2×a3)| = a3 and Vk = |b1·(b2×b3)| = (2π/a)3.

BZ in
real space k space k space
28 K. H. Kao 高國興
 Brillouin Zone
- Brillouin zone is defined as a WignerSeitz cell in reciprocal lattice.
- First Brillouin zone is the smallest volume entirely closed by
planes that are the perpendicular bisector of the reciprocal lattice
vectors drawn

from the origin.  
a
- For bcc, 1  a 2 (  ˆ
x  ˆ
y  ˆ
z ); a 2  a 2 ( ˆ
x  ˆ
y  ˆ
z ); a3  a 2 (x  y  z
ˆ ˆ ˆ)
 
 b1  2 a ( yˆ  zˆ); b2  2 a ( xˆ  zˆ); b3  2 a ( xˆ  yˆ )
-V = |a1·(a2×a3)| = a3/2 and Vk = |b1·(b2×b3)| = 2(2π/a)3.

b3
2π/a b2 First Brillouin zone
b1 in k space
bcc in real space
fcc in k space
29 K. H. Kao 高國興
 Brillouin Zone
- Brillouin zone is defined as a WignerSeitz cell in reciprocal lattice.
- First Brillouin zone is the smallest volume entirely closed by
planes that are the perpendicular bisector of the reciprocal lattice
vectors drawn

from the origin.
 
a
- For fcc, 1  a 2 ( ˆ
y  ˆ
z ); a 2  a 2 ( ˆ
x  ˆ
z ); a3  a 2 ( x  y)
ˆ ˆ
 
 b1  2 a ( xˆ  yˆ  zˆ); b2  2 a ( xˆ  yˆ  zˆ); b3  2 a ( xˆ  yˆ  zˆ)
-V = |a1·(a2×a3)| = a3/4 and Vk = |b1·(b2×b3)| = 4(2π/a)3.

First Brillouin zone

in k space
30 bccK. H.inKaok高國興
space
 Brillouin Zone
- bcc and fcc lattices are Fourier transforms of one another.
(BZ)

fcc WS cell bcc WS cell

bcc WS cell fcc WS cell

31 K. H. Kao 高國興
 Brillouin Zone and Miller Indices

X = (1,0,0)·(b1,b2,b3)
Δ = [100]
Λ = [111]
Σ = [110]

32 K. H. Kao 高國興
 Exercise 1

33 K. H. Kao 高國興
 Exercise 2

34 K. H. Kao 高國興
 Exercise 3

35 K. H. Kao 高國興
 Exercise 3

36 K. H. Kao 高國興