AP621 Advanced Electron

Microscopy: Theory and

Practice
Dr. Zhao Jiong(趙炯)
Office: CD609; Tel: 27665692
Email: jiongzhao@polyu.edu.hk
 Today’s topics

 Lec-02:Basics for electron diffraction

 Lec-02:Dynamical electron diffraction

Ref: J. Yuan, R. Yu, Electron microscopy analysis, lecture notes, Tsinghua, 2005-2009
J. Cowley, Diffraction Physics, Springer, 2005
The scattering of electrons
 Single atoms Incident electron wave

e ikr
a(θ ) = f (θ )
r

d 2σ (θ , ϕ )
= f (θ )
2
Atom
dΩ(θ , ϕ )

Amplitude: scattered wave

θ
Transmission
Kinematical expression of diffraction from a
unit cell of atoms
 unit cell：
 Smallest repeating unit in crystals
 scattering amplitude of unit cell
e iqri e iqr iqr
A(θ ) = ∑ f i (θ ) f i (θ )e = F (θ )
e
i r
≈
r
∑
i
iq ( ri − r )

 Structure factor:
 Dynamical effect in electron diffraction

kinematical Dynamical

 In principle, all electron diffractions are dynamical

 Kinematical approximation works well away from strongly
diffracting conditions
Why electron diffraction ?

 Abbey theory of image formation

I3
G
O1
O
O2 I2
-G
O3

I1

OP BFP IP

Acquisition of exit wave information at the BFP

 Information from electron diffraction
Averaging effect in select area
 Electron diffraction＝exit wave analysis in
reciprocal space
Diffraction Diffraction
Diffraction pattern (DP)
pattern/amplitude pattern/phase

DP Intensity
Qualitative analysis
Quantitative analysis
Holography

Reciprocal space，crystallinity，lattice constant，phase analysis

Defect analysis，thickness analysis，atomic position，

electron cloud analysis，crystal direction
 Diffraction
 Most important tool in TEM
 Structural information from a small volumn
 Volumn selection by
 SAED or SAD
 CBED
 Electron Diffraction Pattern of Crystalline
Materials
 6.1 Geometry of diffraction pattern
 Diffraction geometry（Edward sphere）
 Reciprocal Space and lattice
 Index of diffraction patterns
 Deviation vector Sg and geometry effect
 Laue Zone
 Kikuchi Pattern
 6.2 Diffraction techniques
 6.3 Fine structures in diffraction
patterns
Bragg’s Law for crystals
λ

θ Lattice planes
d

2d sin θ = nλ
 Geometry of diffraction by crystals
θ
 Geometrical relationship
between diffraction pattern
and crystal lattice
 Bragg’s law：
2d sinθ=λ d
 d = lattice plane distance
 λ ＝wavelength of electrons
 θ = Bragg diffraction angle θ
θ
 Projection distance： L
r = L tan 2θ
 when θ is small
tan2θ≈2θ
sinθ≈θ G’
 rd=Lλ=constant
O r G’’
 Edward Sphere of Reflection

 Energy conservation
 kin＝kout
 Momentum conservation d
 kin＝kout＋q n
 q: diffraction vector
 Conditions for diffraction kout
 q2＝2k•q
 Equals to Bragg condition kin
q＝g G
 2dsinθ＝λ
[q=g=(2π/d)n=reciprocal vector]
So the condition is diffraction vector=reciprocal vector
O
 Reciprocal Lattice (review)
 For each different real periodicity (1/d) in the
crystalline lattice, we can define a reciprocal
vector g such that
g=(2π/d)n
 The end points of the reciprocal vectors define
a reciprocal lattice
 Mathematically, we can write any reciprocal
lattice vector in terms of the unit vectors (a*,
b* and c*) in the reciprocal lattice
g=ha*+kb*+lc*
 Reciprocal Lattice (review)
 Definition of the unit vectors
(a*, b* and c*) in the
reciprocal lattice b×c
a* =
a ⋅ (b × c )
 Property of unit vectors (a*, b*
and c*): c×a
b* =
 Normal to real space planes a ⋅ (b × c )
 a*.b=a*.c=b*.a=b*.c=c*
.a=c*.b=0 a×b
c* =
 Dimension of the real space and
reciprocal space are inversely
a ⋅ (b × c )
proportional
 a*.a=1; b*.b=1; c*.c=1
 Physical significance of the reciprocal lattice

 Reciprocal vector：
 g=(2π/d)n
 Matter density wave in crystals with
frequency =（1/d）, wave vector =g
 Reciprocal lattice：
 Matter density lattice in 3D crystals
 Laue’s diffraction condition）：
q=g
 Norally two intercepts generated between Ewald sphere
and reciprocal lattice
 Diffractions
No diffraction condition Systematic row diffraction

Zone axis diffraction

Two beam diffraction
 Indexing of zone axis diffraction pattern from single
crystal
Rd = λL
 Trial and error
 Lattice spacing ratio
measurements
 Make crystal lattice
identification based on
systematic of the d-spacing
ratio observed against the
known crystal systems.
 Angular measurement
 Check for consistency with the
chosen reciprocal lattice
vectors.
 Repeat the same process with
other diffraction patterns from
the same crystal
 Check for consistence of the
orientation between different
DP.
 Determine the zone axis [UVW] Zone axis diffraction
Systematic of d-spacing in some cubic
crystals
Check for systematic in zone axis diffraction
pattern

Cubic MgO
 Diffraction by crystals

Diffraction from small volumes

 SAD
 CDED
 NANODIFFRACTION
Applications: SAED

 Small area
phase
identification
 Sample: Steel
 Selected area
diffraction
Selected Area Diffraction

Specimen
 Method：
 Selected area Virtual SA apeature
aperture to select
area in image plane
 Smallest apeature BFP
size~10nm
 Applications：
 Sample、small
crystals，
precipitants
Real SA apeature
 Selected area diffraction: effect of spherical
aberration

 Because of Cs, the

image and SA plane
deviates
 SA error：
Typically： C sα
3

Cs=2mm
α=0.02mrad
（low index diffraction beam）

Error ≥ 16 nm
MCsα

SA Aperture
Effective error in area selection
 Selected area diffraction: effect of defocus
 Defocus error
 SA error：
 typically： ∆fα
∆f=1um Specimen

α=0.02mrad ∆f
（low index diffraction beam） Focus plane
error＝20 nm

g 0
Kossel diffraction:
Nanodiffraction (NBD or NBED)
C2
 Method：
 Illumination
control C3

 SA size as small
as few nm
Specimen
 Applications：
 Nano phase Virtual SA aperture
analysis
 Nano crystal
direction analysis Diffraction plane
NBD

example

multishell

CuAu nanoparticle

27
（Convergent Beam Electron Diffraction, CBED）

 CBED：
Mostly incoherent
diffraction
 Applications： α
Nano-phase determination
Specimen
Space group
determination
Structure factor Virtual SA aperture
measurement

Diffraction plane
 CBED characteristics
 Diffraction spots-
>diffraction disks，
 Bright circles at
HOLZs
 Incoherent
diffraction(Rocking
Curve determines)
 Disk overlapping
(α>2θb)may induce
interference
(holography
diffractions）
CBED examples

30
CBED examples

31
 The energy filtering of electron diffraction pattern
No energy filtering

 Energy filtering
eliminate the
diffraction
contributions from
inelastic scattered
electrons, more fine
structures revealed.

Energy filtered
CBED
Pros and Cons (CBED)

33
 Shape effect in nanocrystal diffraction

 Basic theory
 Application in nanotube
characterization
 Deviation vector：Sg
 Sg=q-g
 For high energy
electrons，Sg
parallel with z
(incident beam
direction)
 Sg=-g2λ/2

Sg

-G O g G
 Theory of shape effect
 Kinetic theory of diffraction from crystalline
materials
A= f ∑ e iq⋅rn

nx ,n y ,nz
rn = nx a + nx b + nx c

 Diffraction from a slab

n x = N x −1, n y = N y −1, n z = N z −1

Aslab = f ∑e iq⋅rn

nx ,n y ,nz =0

= f
(
1− e ) ( ) (
iN x q⋅a
1− e 1− e ) iN y q⋅b iN z q⋅c
Aslab
(1 − e ) (1 − e ) (1 − e )
iq⋅a iq⋅b iq⋅c
 Shape effect on diffraction
 N xq ⋅ a  sin 2  N y q ⋅ b  2  N z q ⋅ c  2  N xs ⋅ a  2  N ys ⋅ b 
  2  N zs ⋅ c 
sin  2
   sin   sin   sin   sin  
Aslab = f
2 2  2   2   2 = f 2  2   2   2 
2 q ⋅a  2 q ⋅b  2 q ⋅c  2 s ⋅a  2 s ⋅b  2 s ⋅c 
sin   sin   sin   sin   sin   sin  
 2   2   
2  2   2   2 

 I(s,t)＝FT（shape of specimen）
 Finite size＝>reciprocal
extend to relrod
 Extinguishing distance
＝> relrod
Shape effect

Details of the diffraction pattern from a

rectangular shape; the dark line within the
bright diffracting lines corresponding to zeros
in the sinc function which is a Fourier
transform of a rectangular aperture. Check
Square shape the inverse relationship between the
distance between the parallel sides of the
rectangles and the spacing of the dark lines
 Shape effect due to lens aperture in the
camera
 This picture is
taken with a
camera with a
hexagonal
entrance aperture
Particle shape and relrod shape
 Crystal and crystallinity identification
 Is the material
crystalline ?
 Difficult to answer
with nanocrystalline
materials
 Crystalline and
amorphous
materials have
very different
physical
properties
 Current research
into large scale
glass metals.
 Different nanotubes
 Nanotubes are formed by
rolling up a graphene sheet
into a cylinder and capping
each end with half of a
fullerene molecule. Shown
here is a (5, 5) armchair
nanotube (top), a (9, 0)
zigzag nanotube (middle)
and a (10, 5) chiral
nanotube. The diameter of
the nanotubes depends on
the values of n and m.
 Chiral Angle of Nanotube
 A carbon nanotube is based on a two-
dimensional graphene sheet. (a) The
chiral vector is defined on the
hexagonal lattice as Ch = nâ1 + mâ2,
where â1 and â2 are unit vectors, and n
and m are integers. The chiral angle, q,
is measured relative to the direction
defined by â1. This diagram has been
constructed for (n, m) = (4, 2), and the
unit cell of this nanotube is bounded by
OAB'B. To form the nanotube, imagine
that this cell is rolled up so that O
meets A and B meets B', and the two
ends are capped with half of a fullerene
molecule. Different types of carbon
nanotubes have different values of n
and m.

 (b) Zigzag nanotubes correspond to (n,

0) or (0, m) and have a chiral angle of
0°, armchair nanotubes have (n, n)
and a chiral angle of 30°, while chiral
nanotubes have general (n, m) values
and a chiral angle of between 0° and
30°. According the theory, nanotubes
can either be metallic (green circles) or
semiconducting (blue circles).
 Structural-property relationship
 Electronic structure
Armchair ? Metallic?

The one-dimensional density of

states for (8,8), (9,9), (10,10),
and (11,11) armchair nanotubes
show discrete peaks at the
positions of the one-dimensional
band maxima or minima. For
these metallic nanotubes, the
density of states is non-zero at E
= 0. Optical transitions can occur
between mirror-image spikes,
such as A to B.
Application: structural determination of single
wall nanotube

 Determination of
nanotube diameter (?)
 Determination of
nanotube chiral angle (?)
Helix and Sine structural models

Double sine Double helix Double sine Double helix

Single sine Single helix Single sine Single helix

 Helix and DNA
Double helix has the characteristic X pattern

Single sine Double sine Single helix Double helix

 DNA Structure and X-ray diffraction

 X-ray data

Watson and Crick

Double helixed DNA

High order Laue zone (HOLZ)
Contain 3D information

f(θ)

SOLZ
FOLZ
ZOLZ
 Kikuchi Lines

Kikuchi lines in electron backscattered pattern

diffraction pattern
 Kikuchi （1928）Pattern

 Formation mechanism：
 Incoherent scattered electrons
(background)
θΒ θΒ
 Bragg diffraction of these
electrons：bright-dark stripe
pairs
 Characterisitc： 2θΒ
 Angle between bright/dark θΒ θΒ
pairs＝2θ
 Direction of paired stripes＝
certain crystal plane direction

Bright Dark
 Kikuchi line in CBED
 Incident beam with
original angle
distributions θΒ θΒ

2θΒ
θΒ θΒ

Bright Dark
 Application of Kikuchi Pattern

 Crystal direction
measurement
Accuracy：
 Diffraction： 3－10°
 Kikuchi line：0.1°
 Determination of g
 Determination of sg
 Kikuchi Map

 Application：
 Tilt speciments
 Simulation by Ideal Microscope

 Can simulate
 ZOLZ
 HOLZ
 Kikuchi lines
 Summary (1)

 Electron Diffraction
 A convenient tool for study periodicity in the atomic
structure of a solids (both long and short range)
 Kinematics of Electron Diffraction
 Equivalence of Bragg’s law and Laue condition
 Diffraction in Crystals and Reciprocal Lattice
 Diffraction Pattern and Kikuchi Pattern Formation
 Application and Techniques of Electron
Diffraction
 Selected Area Diffraction: small phase identification
 Finite size effect: shape and size determination
The theory of electron dynamics in perfect crystal
 From Fresnel Diffraction Theory

Ψexit (k ) = ∫∫ eik ⋅r Ψexit ( x, y )eiϕ ( x , y )dxdy

1
u ,v
r

 Dividing the crystal into layer of periodically

arranged unit cells of thickness a, then the
intensity of the diffracted beam in the direction
identified by the scattering angle θ at the far end is
given by: φ ∝F e − iq⋅rn + ik '⋅r
g g ∑
n
 Will rewrite in terms of extinction constant
πai πVc cos θ
φg =
ξg n
∑ e −iq⋅r + ik ⋅r n s ξg =
λFg
 Dynamical effect in electron diffraction

kinematical Dynamical

 In principle, all electron diffractions are dynamical

 Kinematical approximation works well away from strongly
diffracting conditions
 Properties of structural factors of unit cells
 Fourier transform of the potential field in crystals

−m
F (θ , ϕ ) = ∑ f i (θ )e iqr '
= 2 ∫
d 3
r '
V (r ' )e −iq⋅r '

2π
unitcell
i

r = ri − r = xi a + yi b + zi c
i
'

q = ha + kb * +lc *
*

Fhkl = ∑ f i exp i (hxi + kyi + lzi )

i
 selection rule
 An allowed diffraction has zero intensity !! F=0
The Patterson Correlation Function
Patterson function (in real space)

Diffraction intensity

Electron density @ R

Patterson: The inverse Fourier transform of diffraction intensity

60
 Structure factor

Patterson of s(x) : P(x)

61
Finite crystal’s Patterson

62
Structural factors of a bcc structure
001 011
 The unit cell consists
two identical basis
101 111
atoms at
1/21/21/2
(0,0,0) 000 010
(1 / 2,1 / 2,1 / 2)
100 110

 Structure factors
002
(
F = f 1 + e iπ ( h + k + l ) ) 202
112
222
022

011 121
F = 2 f if h + k + l is even 101
000 020
F = 0 if h + k + l is odd 200 110
220
Structural factors of a fcc structure
 The simple cubic unit cell 001 011
½,1/2,1
consists four identical 101 111
basis atoms at 1/2,1,1/2
½,0,1/2 0,1/2,1/2
(0,0,0); (1 / 2,0,1 / 2)
000 010
(1 / 2,1 / 2,0); (0,1 / 2,0) 100 1/21/20
110
 Can show that the
002 022
structure factors are
202 222
F =4f if h, k , l are all odd or all even
111
000 020
F =0 if h, k , l are mixed even and odd
200 220
 Chemical sensitive reflections
 Diamond structure
 Fcc lattice with a basis of two identical atoms at (0,0,0) and
(1/4,1/4,1/4) sites
 GaAs structure
 Fcc lattice with a basis of Ga atoms at (0,0,0) and As
(1/4,1/4,1/4) sites π
 i (h + k +l ) 
 Structural factors F =  f Ga + f As e 2  F fcc
 Selection rules  
F =0 h,k,l mixed as fcc

F = 4( f Ga ± if As ) If h,k,l are all odd

F = 4( f Ga − f As )
If h,k,l are all even and e.g. [200]
h+k+l=2N where N is order

F = 4( f Ga + f As )
If h,k,l are all even and e.g. [400]
h+k+l=2N where N is even
 Order sensitive reflections
 L10 ordered structure (NiAl, FePt)
 bcc lattice with a different atoms occupying the
body centering site
 Alternatively simple cubic with a basis of two
atoms
 A disordered phase
 Bcc lattice with atoms occupying sites
randomly
 Exercises
 To show that [001] reflection is order sensitive
 Double diffraction
 Each of the strongly diffracting beams
also act as primary beam
 Dynamical scattering effect
 Two overlapping crystals
 Consequence
 Kinematically forbidden diffraction
maybe allowed
 Extra diffraction beams in the resulting
diffraction pattern
Example 1 of Double diffraction
 Example 2 of double diffraction
 Extra spots
Diffraction theory in crystals(1): Multislice method

 Quantum mechanics：wave function->electron

distribution probability
 3D distribution in crystals-> stacked 2D slabs
 Electron-crystal scattering: every 2D slabs scatter
electrons and change the phases of electron waves
 Free propagation between slabs for electrons
 Coherent scattering, dynamical diffraction included
Suitable for simulations!
 Basic assumptions

 For crystals under strong diffraction conditions,

only plane waves satisfying the Bragg conditions
are transmitted, so the total waves at the exit
end of the sample can be written as:

ψ = ∑ φG e
T iχ G ⋅r

G
Multislice method

72
Multislice method

73
Multislice method

74
Quantum mechanics description of
multislice method

75
Quantum mechanics description of
multislice method

Fresnel Crystal Potential

propagation modulation on
factor phase

76
Quantum mechanics description of
multislice method

77
Diffraction theory in crystals(2):Bloch wave in crystals

 Quantum mechanics：wave function->electron

distribution probability
 Electron-atomic scattering：atomic potential change the
phases of electron wave
 Electron wave in crystals: Bloch wave
 Pros：Electron coherent diffraction
 Cons：only for crystals, cannot use for non-crystals
Darwin-Howie-Whelan theory

79
Dual beam diffraction assumption:
In experiments, the crystal direction is
deviated from zone axis
Kossel－Mollenstedt Fringe

 CBED in dual beam condition

q
S>0
g

S<0
q=g+s
 The theory of electron dynamics in perfect crystal

dφ 0 ( z ) i π iπ
= φ 0 (z ) + φ g exp(iq • r )
dz ξ0 ξg
dφ g iπ iπ
= φg + φ0 exp(− iq • r )
dz ξ0 ξg

 Howie－Whelan equation， for

dynamical diffraction，use q＝g＋s
q
，we get：
s
dφ 0 ( z ) i π iπ g
= φ0 ( z ) + φg exp(isz )
dz ξ0 ξg
dφ g ( z ) iπ iπ
= φg + φ0 exp(− isz )
dz ξ0 ξg
Dual beam solutions (perfect cyrstal)
iω
 Solutions φ0 (z ) = cos x − sin x
1+ ω 2

πz
φg (z ) =
i
sin x x= 1 + ω 2 ; ω = sξ g
1+ ω 2 ξg

sin (πzseff )
2
2
1
 Intensity： I g = φ g ( z ) = = s + 
2 2

(s ξg )
seff
2 ξ 
eff  g

 Seff effective deviation vector

 When s=0，above intensity result still viable
 When s=0，kinematical and dynamical diffraction is
similar
 n
ki

O
 t=0.3kai

G
kout

0.7

0.6
Rocking Curve

0.5

0.4

0.3
0.2

0.1

-0.1
-15 -10 -5 0 5 10 15
ω=sξg
 Rocking Curve t=2
ξg
 ω＝sξg
1

0.8
Transmitted beam

0.6
ki kout
n 0.4
Diffracted beam
0.2
S>0
S=0 0
S<0 -3 -2 -1 0 1 2 3
O
G ω
S<0 S>0
 Thickness effect 4
t
ξg
 Characteristics： 3.5
2.1
 Intensity of
3
diffracted beam 1.8
periodically varies
with thickness 2.5
1.5

2
1.2
1.5
0.9
1
0.6
0.5
0.3
0
-4 -2 0 2 4
w
Experimental Data
Series of 197eV experimental
CBED patterns, showing the (004)
diffracted and (000) transmitted
discs for different silicon crystal
thickness of t=45nm, 95nm,
125nm, 150nm, 280nm from
bottom to the top.

The images are from D. Delille et al.

Ultramicroscopy 87 p5-18 (2001)
 Thickness Contour

 Transmitted（blue）and
diffracted（red）beam intensity
(neglect adsorption)
Thickness variation
1

00 2 4
w6 8 10

 Transmitted（diffracted）beam
to form bright（dark）field Dark field image in dual beam
image condition
 The coupled oscillation
 At s=0, the beam
intensities simplify: 
2  πt


2
φg = sin
ξ 
 g 
 πt 
φ0
2
= sin 
2 
ξ 
 Ig=0 at t=0,
 g 
ξg,2ξg,3ξg,…. (extinction distance)
 Considering adsorption effect

 In elastic diffractions
1 / ξ g ∝ Fg ∝ Vg
 Adsorption effect: V＝V＋iV’
By experiments: 1 1 i
ξ 'g ' ≈ 0.1ξ g  +
ξg ξg ξg '
 New solutions：
 − πz  iω 
φ0 = exp cos x − sin x 
 ξ 0 '  1+ ω 
2

 − πz  i  πz iπz 1
φg = exp  sin x  x = 1 + ω 2
+
ξ
 0 
' 1 + ω 2
 ξ d ξ d ' 1 + ω 2

Average adsorption factor

Thickness measurement by Rocking
Curve Method

 When Sinc function=0： seff i z = ni

seff i = si2 + ξ g−2

2
 i.e.
 can get：
si2 ξg −2
1
= − +
ni2 ni z 2

 Linear analysis on (S/n)2

and (1/n)2 ，can get crystal
thickness (z) and
distinction distance(ξ).
 Kelly et. al. 1975 Phys. Stat. Sol. A31,
771
 Allen 1981 Philos. Mag. A 43, p325
Computer simulation of the rocking curve
 Bending Contour
 Inclination angle＝variation in s
 Bethe theory

 Bloch wave - dynamical diffraction

theory
 Dispersion relationship
 Multi-beam conditions
 Bethe theory
 Static Schrodinger equation
 2 2 
− ∇ + V (r )Φ (r ) = − EΦ (r )
 2m 

 Periodic condition： V (r ) = V (r + R n )
 Rn=lattice vector
 Bloch wave b(r ) = ∑ Cg ei (k + g )⋅r
g

 i.e. dual beam b(r ) = C0 eik ⋅r + Cg ei (k + g )⋅r

Bethe theory in reciprocal space

 Fourier transform of crystal potential

V (r ) = ∑ Vg e ig⋅r
g

 Static Schrodinger equation becomes：

  2 (k + q )2  i (k + g )⋅r
∑g − 2m Cg + ECg + ∑h Vh e Cg e
ih⋅r
=0
 

 If the prefactor of ei(k+g).r equals to 0：

 2 (k + q )
2
− Cg + ECg + V0Cg + ∑ Vg −g 'e i (g −g ' )⋅r Cg ' = 0
2m g '≠ 0
Bethe theory in reciprocal space

2  2κ 2
 If： Vg =
2m
Ug E + V0 =
2m

 Bethe equations becomes :

(κ 2 2
)
− k + g C g + ∑ U g − g 'C g ' = 0
g '≠ 0

 Dual beam condition :

(κ 2
)
− k C0 + U − g Cg = 0
2

(κ 2
)
− k + g Cg + U g C0 = 0
2
Bethe theory : Matrix form（2）

 Multi-beam：
κ 2 − k 2 U g1 ... U gN  C0 
  
 U −g1 κ 2 − (k + g1 )2 ... ...  Cg1 
  ... =0
 ... ... ... ...  
... κ − (k + g N )  Cg N 
2 
 U −g ... 2
 N 
κ 2 − k 2 Ug  C0 
 Dual beam： 
 U κ 2
− ( + )
  = 0
2 
C 
 − g k g   g

2
 Normalization： C0 + Cg = 1
2
 Dispersion relationship

 Bethe equation solutions

 Multi-beam：N solutions： k（1），…k（N）
 Dual beam：simplified

(κ 2
)( )
− k 2 κ 2 − (k + g ) = U gU −g
2

 When V《E，κ∼k， crystals with central symmetry，UgU－g＝

Ug2：
2
Ug
(κ − k )(κ − k + g ) =
4
 Two solutions：k（1），k（2）
 Bloch wave

 Multibeam：
(
Ψ (r ) = ∑ψ j b k , r =∑ψ j e ( j)
) ik ( j ) ⋅r
∑ ge
C ( j ) ig⋅r
j j g

 Dualbeam（four plane waves）：

Ψ (r ) = ψ 1C0 e
(1) ik (1 ) ⋅r
+ ψ 2 C0 e (2 ) ik ( 2 ) ⋅r
+ ψ 1Cg e ((1 ) ) + ψ C (2 )ei (k ( ) + g )⋅r
i k (1 ) + g ⋅r 2

2 g
Dual beam solution analysis
 By wavelength：（Bloch wave）
Ψ (r ) = ψ 1e ik (1 ) ⋅r
(C (1)
0 + Cg e (1) ig⋅r
)+ψ e2
ik ( 2 ) ⋅r
(C ( ) + C ( )e )
0
2
g
2 ig⋅r

 By wave vector：（Incident、diffracted）
(
Ψ (r ) = ψ 1C0 e
(1 ) ik (1 ) ⋅r
+ ψ 2 C0 e (2 ) ik ( 2 ) ⋅r
)+ e (ψ C
ig⋅r
1 g
(1 )
e ik (1 ) ⋅r
+ ψ 2 Cg e (2 ) ik ( 2 ) ⋅r
)
Bloch wave boundary conditions
 Dual beam condition, on sample surface
ψ 1C0(1) + ψ 2C0(2 ) = 1
ψ 1Cg(1) + ψ 2Cg(2 ) = 0
 Dispersive surface
 Iso-energy surface for electron wave
 Lattice potential V～0

BZB
kI kG
2θB

g
O G
kI
kG
θB θB

O G
Boundary condition on
entrance surface

 kxy continuous function

 kz discontinuous
Boundary condition
on exit surface

 kxy continuous function

 kz discontinuous
Wedge sample diffraction

Four diffraction spots

Planer defect
diffraction
 Relation with the relrods
 The relrods from the two planes inclined at an
angle alpha are really asymptotic to two straight
lines, so that they don’t cross at G.
 Nature of bloch waves in the crystals
 Two standing waves in
the propagating front
Dispersive surface in
multibeam condition
Applications of Bethe theory

 HREM simulation
 CBED simulations
Multibeam CBED simulations
 Space group、point group
determination
 GaN Polarity determination
 Thickness measurement
 Strain measurement (accuracy 10－4）
 Incident electron energy
 Structure factor determination
 Bonding charge density)
 CBED

 Rocking Curve
 2D information
 HOLZ lines
 Third Dimension
 Point group/space group
 HOLZ line

 Friedel theory
I hk = I h k 

 GaN Polarity
determination
Strain measurement （accuracy 10－4）

 晶格常数的确定
 Determination of Bond Charge Density

 Extinction thickness
measurement
 Structural factor
 Charge density
 Summary (2)
 Dynamical diffraction causes diffraction
beam intensity to oscillate
 Kinematical calculation fails
 Two ways to account for dynamical
diffraction effects
 Plane waves (natural solutions in free space)
 Bloch waves (natural solutions in crystals)