X-ray diffraction

M. Peressi - course of Cond. Matt. Phys. I - UniTS - 2009/2010

 Ewald construction
. are points of the
reciprocal lattice;
for a given incident k,
draw a sphere
(here: a circle) from its
head, in order to
consider all possible k’
with |k’|=|k|. If the
sphere (circle) will
intersect a reciprocal
lattice point K, this will
be the point such that
k-k’=K, thus satisfying
the von Laue condition
for constructive
interference of the
diffracted rays
 The Ewald construction for the Laue method

. are points of the

reciprocal lattice;
for a given incident
direction, consider that
you can modulate the
frequency from k0 to k1:

there will be points

contained in the larger
sphere but not in the
smaller one: i.e., there are
some intermediate k
with |k0|<|k|< |k1|
which intersect some K
so that also a k’ exists
and k-k’=K, thus
satisfying the von Laue
condition for
constructive interference
of the diffracted rays
 The Ewald construction for the
rotating crystal method

. are points of the

reciprocal lattice;
for a given incident k
consider that you can
vary the direction.
(here: the lattice rotate
around the origin of k).
there will be points K
that by rotation will
intersect the surface of
the sphere (here: the
circle) so that also a k’
exists and k-k’=K, thus
satisfying the von Laue
condition for
constructive interference
of the diffracted rays
 Diffracted wave - I
Consider in general the change in the wave vector:
!
∆k = k − k
and evaluate the amplitude of the diffracted wave:

Amplitude of diffracted wave

one scattering center on each Bravais lattice point:
!
A= eiR·∆k
R
Intensity of diffracted wave: |A| 2
 Diffracted wave - II
Generalization for a Bravais lattice with basis dj :
A= fj (∆k)ei(R+dj )·∆k = eiR·∆k fj (∆k)eidj ·∆k
!
R j R j

!
fj (k) = n(r)eir·k dr F (∆k)
atomic form factor crystal structure factor
( n(r) electron density)
In case of n identical atoms in the basis cell, and in case of
Bragg condition ( ∆k = K ), fj can be factorized out from FK
giving the geometrical structure factor:
!
n
idj ·K
SK = e
j
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BCC structure INTENSITY Structure Factor: BCC 2 of 4

considered as a SC with basis

We will now consider the structure factors for some important structures. Consider the reciprocal lattice
of fcc and bcc crystals. The reciprocal lattices of cubic lattices are cubic, but some of the lattice points
have a zero structure factor.
no diffraction peaks!
BCC structure

Consider Consider
each
the bcc lattice with single atoms at
thelattice
bcc lattice
point, its unit cellwith single
can be reduced to atoms at each
two identical atoms. Atom 1 is at 000 with
lattice point, itsfactor
scattering unit cell
f, and atomcan be
2 is at ! ! !reduced
with to two
a scattering factor f.
identical atoms. Atom 1 is at 000 with scattering factor
f, and atom 2 is at ½ Click ½ on ½thewith a scattering factor f.
animation
opposite to illustrate the bcc unit cell.

The structure factor for the bcc unit cell is

The structure factor for the bcc unit cell is therefore:
therefore:

For diffraction from a plane where the sum of h+k+l is

For diffraction from a plane where the sum of
odd, the second term is -1, so h+k+l is odd, the second term is -1, so

Fhklodd = f(1-1) = 0

Fhkl odd = f(1-1) = 0 If h+k+l is even, the second term is +1, so

Fhkleven = f(1+1) = 2f
2π
If h+k+l is even, the second term is +1,Thus,
is so
diffractions from bcc planes where h+k+l
odd are of zero intensity. They are forbidden a
reflections. These reflections are usually
omitted from the reciprocal lattice.

Fhkl even = f(1+1) = 2f

Click on the animation
opposite to illustrate the forbidden reflections
from the bcc unit cell.
Thus, diffractions from bcc planes where h+k+l is odd
are of zero intensity. They are forbidden reflections.
These reflections are usually omitted from the
Structure Factor: Other structures
reciprocal lattice.
..drawing a larger reciprocal space cell:
 BCC Structure Factor: Other structures 1 of 1

anOther
extended structures...
reciprocal lattice, then we see that
cture becomes an fcc lattice in reciprocal space.
pace all indices
Structure must
factors for be integers.)
other non-primitive structures
can be derived similarly. Some important results
ctures
x
are:
x x
rs for other non-primitive structures can be
• forbidden reflections for the FCC structure
ly. Some important results are:
occur when h, k and l are not all even or not all x x
ections for the
odd (e.g.
en reciprocal
211 fcc
or not all lattice
odd (e.g.
structure occur
is forbidden). when
This time
211 is reflections
of allowed
theh, k and
forbidden). is This
bcc with x
ocal
alllattice of allowed
the indices reflections
integer. is bccagain
(Hint: consider with all
FCC
eger;
as and
a SC, now with 4-atoms basis)
ections for the hcp structure occur when h+2k =
• forbidden reflections for the hcp structure occur
, where n is an integer (e.g. 113 is forbidden).
when h+2k = 3n and l is odd, where n is an
integer
cture (e.g.BCC
Factor: 113page...
is forbidden).
(DO THE EXERCISE!)

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...and also other structures:
DIAMOND as a FCC with basis

o o
o o
o o
o o

o
Direct and reciprocal lattice - hexagonal

Reciprocal
Lattice
Lattice

B
b
A

a
First Brillouin
zone

Figure 2: Lattice and reciprocal lattice for hexagonal crystal.

and an electron wavefunction at the point x = xl,m,n + !x in the unit cell at xl,m,n can be written

ψk (x) =eik·(la+mb+nc) φ(!x). (18)

In each case the wave vector k tells us the phase change of the state on moving through a distance equal to a
lattice vector i.e. a displacement that leaves the periodic structure unchanged.
It is useful to define the reciprocal lattice in the space of wave vectors. The primitive lattice vectors of
the reciprocal lattice are defined as
2π b × c 2π c × a 2πa × b
A= , B= , C= , (19)
a·b×c a·b×c a·b×c