Wave diffraction and the reciprocal lattice

reciprocal lattice (- )
definition, examples
reciprocal lattice vectors and Fourier analysis
reciprocal lattice vectors and lattice plane
diffraction of waves by crystals
M.C. Chang
Dept of Phys
The reciprocal lattice
(direct) lattice reciprocal lattice
primitive vectors a
1
,a
2
,a
3
primitive vectors b
1
,b
2
,b
3
Def. 1
r
r r
r r r
r
r r
r r r
r
r r
r r r
b
a a
a a a
b
a a
a a a
b
a a
a a a
1
2 3
1 2 3
2
3 1
1 2 3
3
1 2
1 2 3
2
2
2

( )
,
( )
,
( )
.
Def. 2 r
r
r
r
r
r
r
r
r
r
r
r
r
r
r
r
r
r
b a b a b a
b a b a b a
b a b a b a
1 1 1 2 1 3
2 2 2 3 2 1
3 3 3 1 3 2
2 0
2 0
2 0

, ,
, ,
, .
r
v r
r
r
b a a
b a
1 2 3
1 1
2


because of orthogonality,
then use
to determine the constant.

The reciprocal of a reciprocal lattice is the direct lattice

(obvious from Def.2)
Simple cubic lattice
a
x
y
z
x
y
z
2/a



r
r
r
r r r
a a x
a a y
a a z
a a a a
1
2
3
1 2 3
3

$,
$,
$.
( )
r
r r
r r r
r
r r
r r r
r
r r
r r r
b
a a
a a a a
x
b
a a
a a a a
y
b
a a
a a a a
z
1
2 3
1 2 3
2
3 1
1 2 3
3
1 2
1 2 3
2
2
2
2
2
2

( )
$,
( )
$,
( )
$.
r r r
b b b
a
1 2 3
3
2

F
H
G
I
K
J
( )

Note: When the original lattice (the direct lattice) rotates,
its reciprocal lattice rotates the same amount as well.



r
r
r
r r r
a
a
x y
a
a
y z
a
a
z x
a a a a
1
2
3
1 2 3
3
2
2
2
4
+
+
+

$ $
,
$ $ ,
$ $ .
( ) /
b g
b g
b g
a
4p/a
x
y
z
FCC lattice BCC lattice
r
r r
r r r
r
r r
r r r
r
r r
r r r
b
a a
a a a a
x y z
b
a a
a a a a
x y z
b
a a
a a a a
x y z
1
2 3
1 2 3
2
3 1
1 2 3
3
1 2
1 2 3
2
4 1
2
2
4 1
2
2
4 1
2

+ +

( )
$ $ $ ,
( )
$ $ $ ,
( )
$ $ $ .
b g
b g
b g
r r r
b b b
a
1 2 3
3
1
2
4

F
H
G
I
K
J
( )

x
y
z
(See Prob.2)
Direct lattice Reciprocal lattice
cubic (a) cubic (2/a)
fcc (a) bcc (4/a)
bcc (a) fcc (4/a)
and rotated by 30 degrees
Whats the use of the reciprocal lattice?
Fourier decomposition of a lattice-periodic function
von Laues diffraction condition k = k + G
hexagonal (a, c) hexagonal (4/3a,2/c)
reciprocal lattice
definition, examples
reciprocal lattice vectors and Fourier analysis
reciprocal lattice vectors and lattice plane
diffraction of waves by crystals
r
r r r
r r r r
r r
R n a n a n a n n n Z
G k b k b k b k k k Z
G R n k n k n k
+ +
+ +
+ +
1 1 2 2 3 3 1 2 3
1 1 2 2 3 3 1 2 3
1 1 2 2 3 3
2 2
( , , )
( , , )
( ) int
direct lattice
reciprocal lattice
eger.
1
2
3
1 2 3
if 2 ,
2 ,
2 , ( , , )
then ( ).
hkl
G a h
G a k
G a l h k l Z
G hb kb lb G

+ +
r
r
r
r
r
r
r r r r r
Conversely, assume G R=2pinteger for all R,
Two simple properties:
exp( ) is always equal to 1 iG R
r r
If f(r) has lattice translation symmetry, that is, f(r)=f(r+R) for any lattice
vector R [eg. f(r) can be the charge distribution in lattice],
then it can be expanded as,
f r e f
iG r
G
G
( )
r
r
r
r
r

all
where G is the reciprocal lattice vector.
r r r r
r
k hb kb lb
G h k l
hkl
+ +

1 2 3
= , ,
Pf: Fourier expanson,
Therefore, for
f r e f k
f r R e e f k f r
e R
ik r
k
ik R ik r
k
ik R
( ) ( )
( ) ( ) ( ).
r
r
r
r r
r
r
r
r
r
r r r
r
r
r r

1
The expansion above is very general, it applies to
all types of periodic lattice (e.g. bcc, fcc, tetragonal, orthorombic...)
in all dimensions (1, 2, and 3)
Fourier decomposition and reciprocal lattice vectors
All you need to do is to find out the reciprocal lattice vectors G
A simple example: electron density of a 1-dim lattice


r
r
a ax
b a x
1
1
2

$
,
( / )
$

r r
r
r
r
G nb
G r nb xx n a x
n
n

1
1
2
,
( ) (
$
) ( / )

( )
/
x e
i n a x
n
n
2 b g
a
(x)
x
reciprocal lattice
definition, examples
reciprocal lattice vectors and Fourier analysis
reciprocal lattice vectors and lattice plane
diffraction of waves by crystals
Geometrical relation between G
hkl
and (hkl) planes (Prob. 1)
(hkl) lattice
planes
d
hkl
G
hkl
R
2 ( )

2 / | |
inter-plane distance = 2 / | |
hkl
hkl hkl
hkl hkl
G R n n Z
G R n G
d G

r r
r r
r
For a cubic lattice
r r r r
G hb kb lb
hx ky lz
d
a
h k l
hkl
hkl
+ +
+ +

+ +
1 2 3
2 2 2
=
2
a

$ $ $
b g
In general, planes with higher index have smaller inter-plane distance
1
2
2
1 2 3
. ( , , ) ,
. , ,
| |
.
h k l G hb kb lb
h k l
d
G
hkl
hkl
planes
The distance between adjacent ( ) planes,
+ +

r r r r
r

Two basic
properties:
(useful later)
We now try to relate ( , y , z ) with ( )
and convert Eq. 1 to Eq. 2.
0 0
x h k l
0
, ,
( , , ) ( / , / / ) h k l m x y z 1 1 1
0 0 0
+ + hx ky lz m, a stack of parallel planes
+ + + + ( ) ( ) hb kb lb xa ya za m
r r r
r r r
1 2 3 1 2 3
2

r
r
G r m
hkl
2
let /| |, then | |. $ / n G G d m G
hkl hkl hkl

r r r
2
Choose m=1 for the plane closest to the origin. QED.
pf
x
x
y
y
z
z
:
, ( )
The equations of plane (valid for nonorthogonal frames as well),
0 0 0
1 1 + +
or $ . ( ) n r d
r
2
n
r
See Prob.1
reciprocal lattice
diffraction of waves by crystals
Braggs condition (g )
von Laues condition
Brillouin zone
structure factor
Applies to electron wave
and neutron wave
Lattice as a collection of
lattice planes
Lattice as a collection of
lattice points
Braggs view of the diffraction (1912, father and son)
Treat the lattice as a
stack of lattice planes
mirror-like reflection from crystal planes when
2dsinq = nl
Measure l, q get distance between crystal planes d
Difference from the usual mirror reflection:
l > 2d, no reflection
l < 2d, reflection only at certain angles
1915
2dsinq = nl
Shen et al, Phys Today Mar, 2006
Braggs, 1914
Kendrew
Hodgkin
DNA, Watson and Crick,
1953
Perutz
hemoglobin
a ribosome
reciprocal lattice
diffraction of waves by crystals
Braggs condition
von Laues condition
Ewald construction
Equivalence with Braggs condition
Brillouin zone
structure factor
Crystal diffraction = scattering from an array of
atoms (Von Laue, 1912)
If the wave length is much larger than the
atom size, then the scattered wave would be
spherical (no angle-dependence in f
a
).
[Born approximation]
scattered wave for large ( ) ( )
r
r f
e
r
r
a
ikr

One-atom scattering:
1914
You can view the same phenomena from 2 (or more)
different angles, and each can get you a Nobel prize!
( ) ( )
iq
a
f q dVe n

r r
r r
atomic form factor (n() is the atom charge distribution)
Two-atom scattering ( 2-slit experiment)
r
1
r
2
d d d n n d r r cos cos ' ( $ $' ), ( ) +
r r
r r
2 1
the lag of phase =

r r r r
d n n d k k ( $ $' ) ( ' ).
2
( ) , ' ,
).
r
r r r
r r
r
r
r
r
r
r f
e
r
f
e
r
k k k
f
e
r
e e e
a
ikr
a
ikr i k d
a
ikr
i k r i k r i k r
+
+

where
(
1 2 1
This is actually the scattering
amplitude in Kittels Eq. 2.18
1
2
1
,
2 3
3
0 only when (see Prob.4)
2 ,
2 ,
2 .
then
=
hkl
i k R
k G
R
hkl
k a h
k a k
k a l
e N
k hb kb lb G

r r
r r
r
r
r
r
r
r
r
r r r r r
( ) , .
r
r
r r r
r r
r
r f e R n a n a n a
a
i k R
R
+ +

1 1 2 2 3 3
N-atom scattering
For a simple lattice, just sum over the waves
The lattice-sum can be separated!
Number of atoms in the crystal
Laues diffraction
condition
In general, for a crystal
with p-atom basis,
( )
1
( )
j
p
i k
aj
R d
j R
r f e
+

,

r r r
r
r
,
1
( )
( )
j
hkl
p
i k d
aj
j
i k R
R
k G
r
N
f
S
e e
k

_
_

,
,


r r
r
r r
r r
r
r
structure factor
r r r
d d ax
1 2
0 , $
atomic form factor
for the j-th atom
a
where d
j
is the location of
the j-th atom in a unit cell.
3 3 1 1 2 2
1 2 3
i k n a i k n a i k n a i k R
n n n R
e e e e

_ _ _

, , ,

r r r r r
r r r
r
Laues diffraction condition
k = k + G
hkl
More than one (or
none) solution may
be found.
Its convenient to solve it graphically using
the Ewald construction (Ewald c k)
One problem: there are infinitely many G
hkl
s.
Given an incident k, want to find a k that satisfies this
condition (under the constraint |k|=|k|)
Laues condition = Braggs condition!
From the Laue condition, we have
r
k G
G
hkl
hkl

$
2
G
hkl
k
G
hkl
k k
a (hkl)-lattice plane q q
Its easy to see that q=q because |k|=|k|.
Given k and G
hkl
, we can find the diffracted wave vector k
By using
and
2
2
2
2
k G
m
d
k
d m
hkl
hkl
hkl
sin
,
sin .

Braggs diffraction condition
\The k vector will point to the plane bi-secting the G
hkl
vector.
r
k G
G
hkl
hkl

$
2
G
hkl
k
Another view of the diffraction
reciprocal lattice
diffraction of waves by crystals
Braggs condition
von Laues condition
Brillouin zone
structure factor
BZ
Brillouin zone (useful later in chap 7)
Def. of the first BZ
reciprocal lattice
Triangle lattice
direct lattice
A BZ is a primitive unit cell of the reciprocal lattice
The first BZ of fcc lattice (its reciprocal lattice is bcc lattice)
4p/a
The first BZ of bcc lattice (its reciprocal lattice is fcc lattice)
x
y
z
4p/a
reciprocal lattice
diffraction of waves by crystals
Braggs condition
von Laues condition
Brillouin zone
structure factor
atomic form factor
For a crystal structure
with a basis
Eliminates all the points in the
reciprocal cubic lattice with S=0.
The result is a bcc lattice, as it
should be!
The structure factor
1
( , , )
hkl j
p
iG d
aj
j
S h k l f e

r r
r r
r
r r
r
r r
r
r r
d
d
a a
d
a a
d
a a
1
2
1 2
3
2 3
4
3 1
0
2 2 2 2 2 2

+ + +
,
, ,
r r r r
G hb kb lb
hkl
+ +
1 2 3
= 4f
a
when h,k,l are all odd or all even
= 0 otherwise
Example:
fcc lattice = cubic lattice with a 4-point basis
is the atomic form factor
a
f
( ) ( ) ( )
( , , ) 1
i h k i k l i l h
a
S h k l f e e e
+ + +
1 + + +
]
Try: Find out the structure factor of the honeycomb structure, then draw its
reciprocal structure. Different points in the reciprocal structure may have
different structure factors. Draw a larger dots if the associated |S|
2
is larger.
Atomic form factor and intensity of diffraction
fcc lattice
h,k,l all even or
all odd
f
K
f
Cl
f
K
f
Br
cubic lattice with
lattice const. a/2