MSN 501 - Reciprocal Lattice

and XRD

Cüneyt Şahin | Spring 2024

Discover the world at Leiden University 1

 Crystals
We have learned about Bravais lattices, their symmetries and symmetry groups, and basis
Crystal = Lattice x Basis

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 2

 Examples:
48 Diamond and Zinc Blende Structure
3 Crystals

FCC

ZnS

GaAs
Si
Ge Carbon
III-V Compounds
all group IV

(a) (b)

Point3.16.
Fig. group: OhDiamond structure and (b) zincblende
(a) Pointstructure
group: T(red
d spheres:
(subgroup)
A atoms, green spheres: B atoms). The tetragonal bonds are indicated
Basis: 2 carbon atoms Basis: 2 separate atoms
inversion center no inversion center
3.4.2 CsCl Structure
C1 at (0,0,0)
C2 atCsCl
The (1/4,structure
1/4, 1/4)a
(space group 221, Pm3̄m) (Fig. 3.15b) consists of a simple
cubic lattice. Similar as for the rocksalt structure, the base consists of different
atoms
MSN 501 - Atomic Structure, at (0,0,0)and
Mechanical andThermal
(1/2,1/2,1/2)a.
Properties Typical crystals with CsCl-structure are
of Materials 3
 Crystals
We have learned about Bravais lattices, their symmetries and symmetry groups, and basis
Crystal = Lattice x Basis

How do we determine the crystal structure of a material?

photons electrons neutrons

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 4

 Crystals
We have learned about Bravais lattices, their symmetries and symmetry groups, and basis
Crystal = Lattice x Basis

How do we determine the crystal structure of a material?

photons electrons neutrons

Bragg’s law: diffraction of waves from periodic structures: analysis of the data from diffraction reveals the crystal
structure

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 5

 Crystals
We have learned about Bravais lattices, their symmetries and symmetry groups, and basis
Crystal = Lattice x Basis

How do we determine the crystal structure of a material?

photons electrons neutrons

Bragg’s law: diffraction of waves from periodic structures: analysis of the data from diffraction reveals the crystal
structure

What is typical distances between atoms? (Angstrom = 10-10 m)

X-ray

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 6

 el planes of atoms in the Neutron
or photons, neutrons,
.
crystal,energy, 0.01 eV
with100 eVeachLaw
Bragg
Electron energy, plane reflecting
ll fraction of the radiation, like a lightly silvered mirror. In
Suppose that the incident waves are reflected specularly from parallel planes of atoms in the crystal
like) reflection the angle of incidence is equal to the angle of
diffracted beams are found when the reflections from parallel
interfere constructively, as in Fig. 2. We treat elastic scatter-
energy of the x-ray is not changed on reflection.
u u
rallel lattice planes spaced d apart. The radiation is incident in
paper. The path differenceu for rays d
reflected from adjacent
!, where ! is measured from the plane. Constructive interfer-
d sin u
ation from successive planes occurs when the path difference
mber n of wavelengths ", so that
erivation of the Bragg equation 2d sin " ! n#; here d is the spacing of parallel atomic
2d sin ! # n" .
!n is the difference in phase between reflections from successive planes. The (1)
nes have nothing to do with the surface planes bounding the particular specimen.
Interfere two outgoing light beams
- with different optical lengths
law, which can be satisfied only for wavelength " " 2d.
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 7
 el planes of atoms in the Neutron
or photons, neutrons,
.
crystal,energy, 0.01 eV
with100 eVeachLaw
Bragg
Electron energy, plane reflecting
ll fraction of the radiation, like a lightly silvered mirror. In
Suppose that the incident waves are reflected specularly from parallel planes of atoms in the crystal
like) reflection the angle of incidence is equal to the angle of
diffracted beams are found when the reflections from parallel
interfere constructively, as in Fig. 2. We treat elastic scatter-
energy of the x-ray is not changed on reflection.
u u
rallel lattice planes spaced d apart. The radiation is incident in
paper. The path differenceu for rays d
reflected from adjacent
!, where ! is measured from the plane. Constructive interfer-
d sin u
ation from successive planes occurs when the path difference
mber n of wavelengths ", so that
erivation of the Bragg equation 2d sin " ! n#; here d is the spacing of parallel atomic
2d sin ! # n" .
!n is the difference in phase between reflections from successive planes. The (1)
nes have nothing to do with the surface planes bounding the particular specimen.
Interfere two outgoing light beams
Constructive interference Destructive interference
- with different optical lengths
law, which can be satisfied only for wavelength " " 2d.
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 8
 only a very small fraction of the radiation, like a lightly silvered m
26
specular (mirrorlike)Bragg reflection Law the angle of incidence is equal to the
Suppose thatreflection. Thearediffracted
the incident waves beams
reflected specularly from are found
parallel planes when the
of atoms reflections
in the crystal from
planes of atoms interfere 4000 constructively, as in Fig. 2. We treat elastic

Count per minute

Incident beam
ing, in which the energy 3000
of the
Main x-ray
beam is lnot
= 1.16changed
(220) reflection
°
A on reflection.
peak intensity
from x-ray tube
or reactor
Consider parallel lattice
2000
planes
180,000 c.p.m. spaced d apart. (440) The radiation is in
°
l = 1.16 A
the plane of the paper. The
1000
(220)path
reflectiondifference for rays reflected from
l = 0.58 A°
planes is 2d sin !, where ! is measured from the plane. Constructive
0° 10° 20° 30° 40°
ence of the radiation from successive planes
Bragg angle u occurs when the path di
is an integral number n of wavelengths ", so that
Beam from monochromator
Monochromating
crystal To crystal specimen
on rotating table 2d sin ! # n" .

Undeviated
This is the Bragg law, which can be satisfied only for wavelength " " 2
components of
main beam
Although the reflection from each plane is specular, for only certa
of Figure
!
MSN 501 - Atomic Structure, will 3 Sketch of a monochromator which by Bragg reflection selects a narrow spectrum of
theand
Mechanical
x-ray or neutron reflections
Thermal from
wavelengths from
Properties
a broad all periodic
ofspectrum incident beam. parallel
Materials planes
The upper part add up in phas
of the figure 9
 Fourier Analysis
A crystal is invariant under the translation operation. T = n1a1 + n2a2 + n3a3 n = all integers

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 10

 Fourier Analysis
A crystal is invariant under the translation operation. T = n1a1 + n2a2 + n3a3 n = all integers

What is the meaning of this? Remember what does a symmetry operator does. The physical and chemical properties
of materials are unchanged under a symmetry operator of its group.

for example: electron density n(r + T) = n(r)

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 11

 Fourier Analysis
A crystal is invariant under the translation operation. T = n1a1 + n2a2 + n3a3 n = all integers

What is the meaning of this? Remember what does a symmetry operator does. The physical and chemical properties
of materials are unchanged under a symmetry operator of its group.

for example: electron density n(r + T) = n(r)

Which mathematical concept is useful if you have a periodically repeated functions?

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 12

 n(r " T) ! n(r) .
Fourier Analysis
chA crystal
periodicity creates
is invariant under an ideal
the translation situation
operation. T = n1for a1 +Fourier
n2a2 + n3aanalysis.
3
The most
n = all integers

ting properties of crystals are directly related to the Fourier compone

What is the meaning of this? Remember what does a symmetry operator does. The physical and chemical properties
e electron
of materials aredensity.
unchanged under a symmetry operator of its group.

We
for consider
example: first a function
electron density n(r + T) = n(r) in one dimension with period a
n(x)
rection x. We expand
Which mathematical n(x)
concept is useful inhave
if you a Fourier seriesfunctions?
a periodically repeated of sines and
Fourier cosines:
analysis.

n(x) ! n0 " ! [C
p!0
p cos(2!px/a) " Sp sin(2!px/a)] ,
p: positive integers
a: lattice constant (periodicity)
here the p are positive integers and Cp, Sp are real constants, calle
urier coefficients of the expansion. The factor 2!/a in the argumen
res that n(x) has the period a:
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 13
 n(r " T) ! n(r) .
esting properties of crystals are directly related to the Fourier components of
Fourier Analysis
the
ch electron
periodicity
A crystal density.
is invariant creates
under an ideal
the translation situation
operation. T = n1for a1 +Fourier
n2a2 + n3aanalysis. The most
n = all integers
3
ting We consideroffirst
properties a function
crystals are n(x) in one
directly dimension
related to the with periodcompone
Fourier a in the
What is the meaning of this? Remember what does a symmetry operator does. The physical and chemical properties
direction We expand
x.unchanged n(x) in aoperator
Fourier series of sines and cosines:
e electron density.
of materials are under a symmetry of its group.

We
for consider
example: first
! na0 "
electron density
n(x) !n(r[C
function
p!0
+ T)cos(2!px/a)
p
= n(r) in one
n(x) " Spdimension
sin(2!px/a)] with , period (3)a
rection x. We expand
Which mathematical n(x)
concept is useful inhave
if you a Fourier seriesfunctions?
a periodically repeated of sines and
Fourier cosines:
analysis.

where the p are positive integers and Cp, Sp are real constants, called the
Fourier coefficients n(x) ! nof0 " !
[Cp cos(2!px/a)
the expansion.
p!0
The factor p sin(2!px/a)]
" S2!/a ,
in the arguments en-
sures that
p: positive n(x) has the period a:
integers
a: lattice constant (periodicity)
here then(xp"are positive integers and C p , S are real constants,
a) ! n0 " ![Cp cos(2!px/a " 2!p) " Sp sin(2!px/a " 2!p)]
p calle
urier coefficients of the expansion. The factor 2!/a in the argumen (4)
![Cp cos(2!px/a)
n0 "period
res that n(x) has!the a: " Sp sin(2!px/a)] ! n(x) .
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 14
 function.
is convenient to write theFourier Analysis
series (4) in the compact form
It is convenient to write the series in the compact form:

n(x) " !n
p
p exp(i2!px/a) , np= complex number

the sum is over all integers p: positive, negative, and zero. The co
np now are complex numbers. To ensure that n(x) is a real function
e

n*!p" np ,

en the sum of the terms in p and !p is real. The asterisk on n*!p den
mplex conjugate of n!p.
With " -"
MSN 501 2!px/a,
Atomic the sum
Structure, Mechanical of Properties
and Thermal the termsof Materialsin p and !p in (5) is real if15(
 function.
2Re{nFourier
p} cos " ! 2Im{n
Analysis p} sin "
is convenient to write the series (4) in the compact form
It is convenient to write the series in the compact form:
is satisfied. Here Re{np} and Im{np} are real n =and denote the
n(x) "! np exp(i2!px/a) , p complex number
maginary parts of np. Thus pthe number density n(x) is a real functi
ed.
The extension of the Fourier analysis to periodic functions n(r) in three dimensions is straightforward. We must find a
the sum is over all integers p: positive, negative, and zero. The co
set of vectors G such that
he extension of the Fourier analysis to periodic functions n(r) in
np now are complex numbers. To ensure that
some extra stepsn(x) is a real function
nsions is straightforward. We must find a set of vectors G such that
e
!
n(r)" * nG exp(iG ! r)
nG!p" np ,

en the sum
ariant under of all
thecrystal
terms translations
in p and !p Tis that real. leave
The asterisk on ninvaria
the crystal * den
!p
mplex
be shown conjugate
below that of n!pthe . set of Fourier coefficients nG determine
With " -"
MSN 501 2!px/a,
Atomic the sum
Structure, Mechanical of Properties
and Thermal the termsof Materialsin p and !p in (5) is real if16(
 function.
2Re{nFourier
p} cos " ! 2Im{n
Analysis p} sin "
is convenient to write the series (4) in the compact form
It is convenient to write the series in the compact form:
is satisfied. Here Re{np} and Im{np} are real n =and denote the
n(x) "! np exp(i2!px/a) , p complex number
maginary parts of np. Thus pthe number density n(x) is a real functi
ed.
The extension of the Fourier analysis to periodic functions n(r) in three dimensions is straightforward. We must find a
the sum is over all integers p: positive, negative, and zero. The co
set of vectors G such that
he extension of the Fourier analysis to periodic functions n(r) in
np now are complex numbers. To ensure that
some extra stepsn(x) is a real function
nsions is straightforward. We must find a set of vectors G such that
e
!
n(r)" * nG exp(iG ! r)
nG!p" np ,
is invariant under all crystal translations T that leave the crystal invariant.
en the sum
ariant under of all
thecrystal
terms translations
in p and !p Tis that real. leave
The asterisk on ninvaria
the crystal
Fourier coefficients nG determines the x-ray scattering amplitude. * den
!p
mplex
be shown conjugate
below that of n!pthe . set of Fourier
very important concepts coefficients n
G determine
With " -"
MSN 501 2!px/a,
Atomic the sum
Structure, Mechanical of Properties
and Thermal the termsof Materialsin p and !p in (5) is real if17(
ons is straightforward. We must find a set of vectors G such that
Reciprocal Lattice Vectors
n(r)" !n
G
G exp(iG ! r)
What are these vectors G?
iant under all crystal translations T that leave the crystal invariant
shown below that the set of Fourier coefficients nG determines
attering amplitude.
on of Fourier Series. We now show that the Fourier coefficien
eries (5) is given by

np " a!1 " dx n(x) exp(!i2!px/a) .

0
a
(
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 18
ons is straightforward. We must find a set of vectors G such that
G of the Fourier
must find the vectors Reciprocal Lattice !nG exp(iG # r) as in (9). The
sumVectors
powerful, somewhat abstract procedure
n(r)" nG exp(iG ! r) for
!
doing this. The procedure
theoretical basis for much ofGsolid state physics, where Fourier analysis
for

order of the day. What are these vectors G?

iant underRemember
all crystal translations T that leave the crystal invariant
We construct the axis vectors b1, b2, b3 of the reciprocal lattice:
lattice vectors a , a , a ? 1Reciprocal lattice vectors b , b , b :
2 3 1 2 3

shown below that the set of Fourier coefficients nG determines

attering amplitude.
a2 % a3 a3 % a1 a1 % a2
b1 " 2! ; b2 " 2! ; b3 " 2! . (
a1 ! a2 % a3 a1 ! a2 % a3 a1 ! a2 % a3
on of Fourier Series. We now show that the Fourier coefficien
eries (5) is given by
The factors 2! are not used by crystallographers but are convenient in soli

"
physics. a
If a1, a2, a3npare !1
" aprimitive
dx vectors of the crystal .lattice, then b1, b2,(
n(x) exp(!i2!px/a)
primitive vectors of the0 reciprocal lattice. Each vector defined by
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 19
 ons is straightforward. We must find a set of vectors G such that
G of the Fourier
must find the vectors Reciprocal Lattice !nG exp(iG # r) as in (9). The
sumVectors
y crystallographers
powerful, but
somewhat abstract are
procedure convenient
n(r)" nG exp(iG ! r) !
for doing in solid
this. The state
procedure for
theoretical basis for much ofGsolid state physics, where Fourier analysis
order of the day. What are these vectors G?
eiant
vectors of crystal
the
underRemember
all crystal
translations lattice,
T then
that leave b 1 ,
theb 2 , b
crystal 3 are
invariant
We construct the axis vectors b1, b2, b3 of the reciprocal lattice:
lattice vectors a , a , a ?
1 2 3 Reciprocal lattice vectors b , b , b :
1 2 3

eciprocal
shown belowlattice.
that the Each set of vectorFourier defined
coefficients bynG(13) is
determines
attering
rs bof amplitude.
the acrystal
2 % a3 lattice. a3 %ba1, b , b have athe
Thus 1 % a2
1 " 2! ; b2 " 2! 1 ; 2 3
b3 " 2! . (
a1 ! a2 % a3 a1 ! a2 % a3 a1 ! a2 % a3
on of Fourier Series. We now show that the Fourier coefficien
eries (5) is given by
Thebfactors 2! are not used
b ⋅ by
a crystallographers
= 0 b ⋅ a =but
2π are convenient
b ⋅ a = in
0 soli
i ! aj " 2!"ij , 1 2 1 1 (14)
1 3

"
physics. a why?
If a
0 if i " j.
1 , a 2 , a n
3 are
p " a !1
dx
primitive n(x) exp(!i2!px/a)
vectors of the crystal .lattice, then b 1 , b 2 ,(
primitive vectors of the0 reciprocal lattice. Each vector defined by
ttice are mapped by the set of vectors
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 20
 ons is straightforward. We must find a set of vectors G such that
G of the Fourier
must find the vectors Reciprocal Lattice !nG exp(iG # r) as in (9). The
sumVectors
y crystallographers
powerful, but
somewhat abstract are
procedure convenient
n(r)" nG exp(iG ! r) !
for doing in solid
this. The state
procedure for
theoretical basis for much ofGsolid state physics, where Fourier analysis
order of the day. What are these vectors G?
eiant
vectors of crystal
the
underRemember
all crystal
translations lattice,
T then
that leave b 1 ,
theb 2 , b
crystal 3 are
invariant
We construct the axis vectors b1, b2, b3 of the reciprocal lattice:
lattice vectors a , a , a ?
1 2 3 Reciprocal lattice vectors b , b , b :
1 2 3

eciprocal
shown belowlattice.
that the Each set of vectorFourier defined
coefficients bynG(13) is
determines
attering
rs bof amplitude.
the acrystal
2 % a3 lattice. a3 %ba1, b , b have athe
Thus 1 % a2
1 " 2! ; b2 " 2! 1 ; 2 3
b3 " 2! . (
a1 ! a2 % a3 a1 ! a2 % a3 a1 ! a2 % a3
on of Fourier Series. We now show that the Fourier coefficien
eries (5) is given by
Thebfactors 2! are not used
b ⋅ by
a crystallographers
= 0 b ⋅ a =but
2π are convenient
b ⋅ a = in
0 soli
i ! aj " 2!"ij , 1 2 1 1 (14)
1 3

"
physics. a why?
If a
0 if i " j.
points in1 , a 2 , a
reciprocal 3n pare
"
lattice: a !1
primitive
G = dx
n bn(x)
+ exp(!i2!px/a)
vectors
n bof+the
n crystal
b .lattice, then b 1 , b 2 ,(
0 1 1 2 2 3 3 n=integers
primitive vectors of the reciprocal lattice. Each vector defined by
ttice are mapped by the set of vectors
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 21
 Brillouin Zone
described by Brillouin - very important concept in solid state physics
2 Reciprocal Lattice 35

Brillouin zone is defined as a Wigner-Seitz primitive cell in the reciprocal lattice.

Rules:
1. connect all lattice points around a point
2. draw lines that are perpendicular at the midpoint
B 3. The smallest enclosed area is the First Brillouin zone

Thus the Brillouin construction exhibits all the wavevectors k

" which can be Bragg- reflected by the crystal.

Figure 10 Construction of the first Brillouin

zone for an oblique lattice in two dimensions. We
first draw a number of vectors from O to nearby
points in the reciprocal lattice. Next we construct
lines perpendicular to these vectors at their mid-
points. The smallest enclosed area is the first Bril-
louin zone.

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 22

 Examples: Simple cubic lattice

a1 = a(1,0,0)

a2 = a(0,1,0)

a3 = a(0,0,1)
simple cubic cell
(sc)
Volume of the cell = a3

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 23

Here Vc is the volume of a cell ofSimple
Examples: the crystal.
cubic lattice
Reciprocal Lattice Vectors
a1 = a(1,0,0)
To proceed further with the Fourier analysis of the electron concentrat
must find the vectors G of the Fourier sum !nG exp(iG # r) as in (9). The
a2 = a(0,1,0)
powerful, somewhat abstract procedure for doing this. The procedure for
theoretical basis for much of solid state physics, where Fourier analysis
a3 = a(0,0,1)
order of the day.
simple cubic cell
We construct the axis vectors b1, b2, b3 of the reciprocal lattice:
(sc)
Volume of the cell = a3

a2 % a3 a3 % a1 a1 % a2
b1 " 2! ; b2 " 2! ; b3 " 2! . (
a1 ! a2 % a3 a1 ! a2 % a3 a1 ! a2 % a3

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 24

Here Vc is the volume of a cell ofSimple
Examples: the crystal.
cubic lattice
Reciprocal Lattice Vectors 2π
a1 = a(1,0,0) b1 = (1,0,0)
To proceed further with the Fourier analysis of the a
electron concentrat
must find the vectors G of the Fourier sum !nG exp(iG 2π# r) as in (9). The
a2 = a(0,1,0) b2 = (0,1,0)
powerful, somewhat abstract procedure for doing this. aThe procedure for
2π Fourier analysis
theoretical basis for much of solid state physics, where
a3 = a(0,0,1) b 3 = (0,0,1)
order of the day. a
simple cubic cell
We construct the axis vectors
(sc) b1lattice
Reciprocal , b2,ofbthe3 of the
simple reciprocal
cubic lattice:
is also simple cubic!
Volume of the cell = a3

a2 % a3 a3 % a1 a1 % a2
b1 " 2! ; b2 " 2! ; b3 " 2! . (
a1 ! a2 % a3 a1 ! a2 % a3 a1 ! a2 % a3

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 25

 Examples: Body-centered cubic
z

a
a2 a1

a3 y
x

Figure 13 First Brillouin zone of the body-

Figure 12 Primitive basis vectors of the body-centered centered cubic lattice. The figure is a regular
cubic lattice. rhombic dodecahedron.

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 26

The boundaries of the first Brillouin zones are the planes normal to the six
 Examples: Body-centered cubic
z

1
a1 = a(−1,1,1)
a
2
1
a2 a1

a2 = a(1, − 1,1)
a3 y 2
1
x

a3 = a(1,1, − 1)
2
Volume:

1
Figure 13 First Brillouin zone of the body-
Figure 12 Primitive basis vectors of the body-centered
3
centered cubic lattice. The figure is a regular
cubic lattice. V = | a1 ⋅ a2 × a3 | = a
rhombic dodecahedron.
2
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 27
The boundaries of the first Brillouin zones are the planes normal to the six
Here Vc is the volume of a cell ofBody-centered
Examples: the crystal. cubic
Reciprocal Lattice Vectors 2π
b1 = (0,1,1)
To proceed further with the Fourier analysis of the a
electron concentrat
a
must find the vectors G of the Fourier sum !nGbexp(iG 2π# r) as in (9). The
2= (1,0,1)
powerful, somewhat abstract procedure for doing this. a The procedure for
theoretical basis for much of solid state physics, where Fourier analysis
2π
order of the day. b3 = (1,1,0)
a
We construct the axis vectors b1, b2, b3 of the reciprocal lattice:
Figure 13 First Brillouin zone of the body-
red
a %a a3 % a1
centered cubic lattice. The figure is a regular
2 3 a1 % a2
b1 " 2! ;
rhombic dodecahedron.
b2 " 2! ; b3 " 2! . (
a1 ! a2 % a3 a1 ! a2 % a3 a1 ! a2 % a3
rst Brillouin zones are the planes normal to the six
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 28
1, !b2, !b3 at their midpoints:
Here Vc is the volume of a cell ofBody-centered
Examples: the crystal. cubic
Reciprocal Lattice Vectors 2π
b1 = (0,1,1)
To proceed further with the Fourier analysis of the a
electron concentrat
a
must find the vectors G of the Fourier sum !nGbexp(iG 2π# r) as in (9). The
2= (1,0,1)
powerful, somewhat abstract procedure for doing this. a
Volume:
The procedure for
2π 3physics, where
theoretical basis for much of solid state
2π
Fourier analysis
order of the day. 2( ) b3 = (1,1,0)
a a
b1, brelated
We construct the axis vectorsinversely 2 , b 3toof
a the reciprocal lattice:
Figure 13 First Brillouin zone of the body-
red
a %a a3 % a1
centered cubic lattice. The figure is a regular
2 3 a1 % a2
b1 " 2! ;
rhombic dodecahedron.
b2 " 2! ; b3 " 2! . (
a1 ! a2 % a3 a1 ! a2 % a3 a1 ! a2 % a3
rst Brillouin zones are the planes normal to the six
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 29
1, !b2, !b3 at their midpoints:
 Examples: Face-centered cubic
z

a2
a a1

a3

x
Figure 14 Primitive basis vectors of the
face-centered cubic lattice.

MSNThe
501 - Atomic
shortest G’s are
Structure, Mechanical and Thermal
the following Properties where
12 vectors, of Materials
all choices of sign are 30
 Examples: Face-centered cubic
z

1
a1 = (0,1,1)
2
1
a2 = (1,0,1)
a2 2
a a1

1
a3
a3 = (1,1,0)
y 2
1 3
V =of thea
x
Volume:
4
Figure 14 Primitive basis vectors
face-centered cubic lattice.

MSNThe
501 - Atomic
shortest G’s are
Structure, Mechanical and Thermal
the following Properties where
12 vectors, of Materials
all choices of sign are 31
 38
Examples: Face-centered cubic
2π
b1 = (−1,1,1)
a
2π
b2 = (1, − 1,1)
4!/a a
2π
b3 = (1,1, − 1)
Figure 15
a
Brillouin zones of
the face-centered cubic lattice.
The cells are in reciprocal space,
and the reciprocal lattice is body
centered.
First BZ : shaded area

The primitive translation vectors of the lattice reciprocal to the fcc

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 32
lattice are
 38
Examples: Face-centered cubic
2π
b1 = (−1,1,1)
a
2π
b2 = (1, − 1,1)
4!/a a
2π
b3 = (1,1, − 1)
Figure 15
a
Brillouin zones of
the face-centered cubic lattice.
The cells are in reciprocal space,
Do youand
notice something?
the reciprocal lattice is body
centered.
First BZ : shaded area

The primitive translation vectors of the lattice reciprocal to the fcc

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 33
lattice are
 38
Examples: Face-centered cubic
2π
b1 = (−1,1,1)
a
2π
b2 = (1, − 1,1)
4!/a a
2π
b3 = (1,1, − 1)
Figure 15
a
Brillouin zones of
the face-centered cubic lattice.
The cells are in reciprocal space,
Do youand
notice something?
the reciprocal lattice is body
centered.
First BZ : shaded area BCC-FCC are reciprocal lattices of each other

The primitive translation vectors of the lattice reciprocal to the fcc

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 34
lattice are
 Diffraction and Relation to G
speed of light

We can describe light as a plane wave (electro magnetic wave) e ik⋅r k = wave number ω=ck

frequency

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 35

heorem. The set of reciprocal lattice vectors G determines the possible
ray reflections.
Diffraction and Relation to G
ch02.qxd 7/21/04 4:50 PM Page 31
speed of light
We see in Fig. 6 that the difference in phase factors is exp[i(k # k!) $ r]
ik⋅r k from
We can
etween describe
beams light asfrom
scattered a plane wave (electro
volume elements of rthe
magneticwaveThescattered
wave)
apart. e
of anumber
= wave
wavevectors volume element
ω=ck is p
e incoming and outgoing beams are k and k!. We tronsuppose
concentration n(r). The total amplitude of
that the amplitude
frequency
A typical diffraction event: rection of k! is proportional to the integral over t
phaseCrystal
factor exp[i(k ! k!) " r].
specimen
dV In other words, the amplitude k'of the electri
r the scattered electromagnetic wave is proportio
# whichk'
defines the quantity F that we call the scat
#k
k
k
F $ " dV n(r) exp[i(k ! k!) ! r]$" dV n
"

where k ! k! $ !#k, or scattering vector

Outgoing beam
Incident beam eik•r
eik•r k%
of the wave scattered k! .a vo
#k $ from
tron concentration n(r). The to
gure 6 The difference in path length of the incident wave Here
k at the#kpointsmeasures
O, r is r sin ", the change
and the iniswavevector
rection of k! proportional to t
fference
MSN 501in- phase
Atomicangle is (2!r
Structure, sin ")/$, and
Mechanical which is equal
Thermal to k ! r.ofFor
Properties the diffracted wave the dif-phase factor exp[i(k ! k!) " 36
Materials r].
 G
dent beam. Thus the magnitudes k and k! are equal, and k2 $ k!2, a result that
Whenholds
the scattering Diffraction
also forvector #k is
elastic equal to aand
scattering Relation
particular
of electronreciprocal to Gvector,
lattice
and neutron beams. From (21) we
Bragg lawfound G or kwhen:
#kis$satisfied
condition % G#k $$k!, , that the diffraction condition
G so (21) is written as
(k % G)2 $ k2, or
the argument of the exponential vanishes and F $ VnG. It is a simple exercise
(Problem 4) to for
show 2
Diffraction condition thethat F isscattering:
elastic negligibly 2k
small
! Gwhen
% G#k $differs
0 . significantly (22)
(fromfrom any reciprocal
the conservation of lattice
energyvector.
) Basically Bragg law in the reciprocal space
In elastic scattering of a photon its energy "! is conserved, so that the
frequency !! $ ck! of the emergent beam is equal to the frequency of the inci-
dent beam. Thus the magnitudes k and k! are equal, and k2 $ k!2, a result that
holds also for elastic scattering of electron and neutron beams. From (21) we
found #k $ G or k % G $ k!, so that the diffraction condition is written as
(k % G)2 $ k2, or

2k ! G % G2 $ 0 . (22)

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 37

 G
dent beam. Thus the magnitudes k and k! are equal, and k2 $ k!2, a result that
Whenholds
the scattering Diffraction
also forvector #k is
elastic equal to aand
scattering particularRelation
of electron reciprocal to Gvector,
lattice
and neutron beams. From (21) we
the wave
of the scattered
wave
found #kscattered
$ G from
or k
Bragg law condition is satisfied when:
from
% aGvolume
a$volume
#k $k!,
G so
,
element
element
that the isisproportional
proportional
diffraction to the
condition
(21)
to isthe
local local
elec-
written as e
tron(kconcentration
on concentration % G)2 $ n(r). k2, orn(r).
The The totalamplitude
total amplitude ofofthe thescattered
scattered wavewavein theindi-the
rection
the of k!
argument is proportional
of the to theand
exponential vanishes integral
F $ VnoverG . It isthe crystal
a simple of n(r) dV times the
exercise
ction k! is
of condition
(Problem 4) proportional
to show that F is to the integral
negligibly small
2k G when G
over
2
#k the
differs
0 .
crystal of n(r) dV times
significantly (22)
phase factor exp[i(k ! k!) " r].
Diffraction for the elastic scattering: ! % $
hase factor
(fromfrom
In exp[i(k
any reciprocal
the conservation
other !
of lattice
energy
words, k!)
) " r].
vector.
the amplitude of the electric Basically
or Bragg law in
magnetic the reciprocal
field vectors space
in
In elastic scattering of a photon its energy "! is conserved, so that the
Infrequency
other
the words,
scattered
!! of the amplitude
$ ck!electromagnetic
the emergent beam isof
wave isthe
equal electric
frequencyor
proportional
to the to magnetic
theinci-
of the following field vector
integral
e scattered
the which
amplitude
dent beam. electromagnetic
defines the
of thethe
Thus wave quantity
magnitudes Fand
scattered kfrom wave
that
ak!volume
are is
weequal,
call proportional
and scattering
the
element k2 proportional
is to
$ k!2, a result the
amplitude:
to that following
the local electron inte
concentration
holds also forn(r)
elastic scattering of electron and neutron beams. From (21) we
hichfound
defines
#k $ theGF or$kquantity
" dV
% that
Fexp[i(k
k!,phase
G $n(r) so factor
that we
the! k!)call
(phase change)
diffraction dVscattering
thecondition
! r]$" is writtenamplitude:
n(r) exp(!i#k as ! r) , (18)
(k % G)2 $ k2, or
whereFk$!"k!dV !#k,exp[i(k
$ n(r) or ! k!) ! r]$" dV n(r) exp(!i#k ! r) , (
2k ! G % G2 $ 0 . (22)
k % #k $ k! . (19)
here k !scattering
k! $ !#k, or
amplitude
Here #k measures the change inscattering vector and is called the scattering
wavevector
k%
vector (Fig. 7). We add #k to k #k $ k! k!,
to obtain . the wavevector of the scat- (
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 38
 tered beam. into (18) the Fourier components (9) of n(r) to obtain for
We introduce
We introduce
the scattering Diffraction
amplitude and Relation
into (18) the Fourier componentsto (9)Gof n(r) to obtain for
the scattering amplitude
Fthen!
$ we
G
cannsubstitute
" dV exp[i(G !
G
the Fourier
#k) ! r] . components of n(r)
(20)
F $ ! " dV nG exp[i(G ! #k) ! r] . (20)
When the scattering vector #k is equal
G to a particular reciprocal lattice vector,

When
Bragg the scattering
law condition is satisfiedvector #k$isGequal
when: #k , to a particular reciprocal
(21) lattice vector,

the argument of the exponential vanishes and F$$GVn,G. It is a simple exercise

#kfrom (21)
F is negligibly small when Δk differs significantly any reciprocal lattice vector.
(Problem 4) to show that F is negligibly small when #k differs significantly
from any reciprocal lattice vector.
theInargument of the exponential vanishes and F $ Vn . It is a simple exercise
elastic scattering of a photon its energy "! is conserved, Gso that the
(Problem
frequency 4)ck!
!! $ toofshow that F beam
the emergent is negligibly
is equal to small when of
the frequency #kthediffers
inci- significantly
from
dent anyThus
beam. reciprocal lattice vector.
the magnitudes k and k! are equal, and k2 $ k!2, a result that
holds also for elastic
In elastic scattering of
scattering of electron
a photon and its
neutron beams.
energy "! From (21) we
is conserved, so that the
found #k $ G or k % G $ k!, so that the diffraction condition is written as
frequency
2 2
!! $ ck! of the emergent beam is equal to the frequency of the inci-
(k % G) $ k , or 2 2
dent beam. Thus the magnitudes k and k! are equal, and k $ k! , a result that
holds also for elastic scattering of2 $
2k ! G % G electron
0 . and neutron beams.
(22) From (21) we
MSN 501 found #k $ G
- Atomic Structure, or k %andGThermal
Mechanical $ k!,Properties
so that the diffraction condition is written as
of Materials 39
 tered beam. into
We rection
introduce of k!(18)isthe
proportional
Fourier componentsto the integral
(9) of overforthe crystal of n(r
n(r) to obtain
We introduce
the scattering Diffraction
amplitude and
into (18) the Fourier
phase factor exp[i(k ! k!) " r]. Relation
componentsto (9)Gof n(r) to obtain for
the scattering amplitude
In other !Gwords,G the amplitude of the electric or magnetic f
Fthen
$ we cannsubstitute
" dV exp[i(G !the Fourier
#k) ! r] . components of n(r)
(20)
F $ ! " dV nG exp[i(G ! #k) ! r] . (20)
the scattered electromagnetic
When the scattering vector #k is equal
G wave is proportional
to a particular reciprocal lattice vector, to the follo
When
Bragg
which
law condition
defineswhen:
the scattering
the quantity
is satisfiedvector #k$isGequal
#k ,
Ftothat we call the scattering
a particular reciprocal
amplitu
(21) lattice vector,

F $ " dV
the argument of the exponential n(r)and
vanishes
F is negligibly small when Δk differs significantly
exp[i(k
#k F$$GVn,G!
from
. Itk!) ! r]$"exercise
is a simple dV n(r) exp(!i#k
any reciprocal lattice vector. (21) ! r
(Problem 4) to show that F is negligibly small when #k differs significantly
from
In an anywhere
elastic reciprocal
scattering
theInargument k
ofof! a
the k!
lattice vector.
photon energyor
$ its!#k,
exponential is conserved
vanishes (2πhω)
and F $ and
Vn we. know
It is the
a frequency
simple ω=ck
exercise
elastic scattering of a photon its energy "! is conserved, so that the G
(Problem 4)ck!
toofshow that F beamis2 negligibly
′2 to small when of #kthediffers significantly
frequency
from
dent beam.
!! $
anyThusreciprocal
the emergent
k =k
lattice vector.
the magnitudes
is equal the
k%frequency
2
#k2 $ k! .
k and k! are equal, and k $ k! , a result that
inci-

holds also
InHere for elastic
elastic scattering of
scattering of electron
a photonand its
neutron
energybeams.
"! From
is (21) we
conserved, so is
that the th
#k measures the change in wavevector
found #k $ G or k % G $ k!, so that the diffraction condition is written as
and called
frequency !! $ ck! of the emergent beam is equal to the frequency of the inci-
(k % G)vector
2
$ k , or (Fig. 7). We add #k to k to obtain
2
2 k!, 2 the wavevecto
dent beam. Thus the magnitudes k and k! are equal, and k $ k! , a result that
holds tered
also forbeam.
elastic scattering
2k ! G % Gof2 $
electron
0 . and neutron beams.
(22) From (21) we
MSN 501 found #k $ We
- Atomic Structure,G introduce
or
Mechanical into
k %andGThermal
$ k!, so (18)
that
Properties thediffraction
the
of Materials Fourier components (9) ofas n(r)
condition is written 40

 tered beam. into
We rection
introduce of k!
(18)isthe
proportional
Fourier componentsto the integral
(9) of over
n(r) to obtain the crystal
for of n(r
larly from parallel
We introduce
the scattering
planes
Diffraction
amplitude
of atoms
and
into (18) the Fourier in the
Relation crystal,
componentsto with each plane reflec
(9)Gof n(r) to obtain for
only a phasesmall
very factor exp[i(kof!the
fraction k!)#k " r].
$ G , like a lightly silvered mirror
radiation, (21)
the scattering amplitude
specular In Fthen
$ we
other
(mirrorlike)
" dV !
cannsubstitute
G
exp[i(G !
words,
reflection
the
G
Fourier
#k) ! r] . components of n(r)
thethe amplitude
angle of
(20)
of the electric
incidence is or magnetic
equal to the ang f
the argument of theFexponential $ ! " dV nGvanishes exp[i(G and ! #k) F$ ! r]Vn.G. It is a simple exercise (20)
reflection. the scattered
The
When the scattering diffracted electromagnetic
Gbeams
vector #k is equal are found
to a particular wave when
reciprocal is proportional
the
lattice reflections
vector, to the
from follo
par
(Problem 4) to show that F is negligibly small when #k differs significantly
planes
Bragg When
law
which
of
from the atoms
any
condition
defines
interfere
reciprocal
scattering
is satisfied
the constructively,
lattice
vector
when:
quantity
#k
#k vector.
$isGequal
,
Ftothat asweincall
a particular Fig. the2. scattering
We
reciprocal (21) treat
amplitu
latticeelastic
vector, sca
ing, in which the energy
In elastic scattering of ofthea photon
x-ray isitsnot changed
energy "! ison reflection.
conserved, so that the
the argument of the exponential
frequency
F is negligibly small !!
when $ Δk
$of"the
Fdiffers
ck!
dV n(r)and
vanishes
emergent
significantly
exp[i(k
#k F$$GVn,G!
frombeam
any
. Itk!)
is
reciprocal
! r]$"
is a simple
equal to the
lattice
dV n(r) exp(!i#k
exercise
frequency
vector. of the (21)
inci-
!r
Consider
(Problem parallel
4) to show that Flattice planes
is negligibly smallspaced
when #kddiffers apart. The2 radiation
significantly 2
is inciden
dent beam. Thus the magnitudes k and k! are equal, and k $ k! , a result that
the
In from
antheplane
any
elasticwhereof the
reciprocal
scattering
argument kofof!paper.
k!exponential
lattice
a photon
the $ its
vector.The
!#k,
energy or
path
is difference
conserved
vanishes (2πhω)
and F $
for
and
Vn
rays
we . know
It
reflected
is the
a frequency
simple
from
ω=ck adja
exercise
holds
In also
elastic for elastic
scattering of a scattering of electron
photon its energy and neutron
"! is conserved, Gso thatbeams.
the From (21) we
planes is
(Problem 2d 4)sin to !,showwhere that ! F
% G $kbeam
is 2
is measured ′
negligibly
k!,=so 2 from
small the
when plane. Constructive
differs significantly inter
ence from
dent
found!!#k
frequency
of the
any
beam.
$G
$ ck! of the
2radiation
reciprocal
Thus the
or k
emergent
from
lattice
2 magnitudes k successive
vector.
and k! are
kthat to
is equal the
equal,
the
k
planes
and
diffraction
frequency
%
k
#k
2 occurs
k! 2
$
#k
ofk!condition
the
when
, a result
inci-
. is written as
that the path differe
(k % G) $ k , or $
is holds also
an integral
InHerefor elastic
elasticnumber scattering of wavelengths
of electron and its
neutron beams.
so
#k measures the change in wavevector andso isthatcalled
scattering n of a photon energy
", that
"! From
is (21) we
conserved, the th
#k $ G or
foundcondition
Diffraction forkthe G $ k!,scattering:
% elastic diffraction
so that the2k G % G 2 condition
$ 0 . is written
Basically Braggaslaw inofthe (22)
reciprocal spa
frequency !! $ ck! of the emergent beam
! is equal to the frequency the inci-
(k % G)vector
2
$ k2, or (Fig. 7). We add #k to k to obtain 2 k!, 2 the wavevecto
dent beam. Thus the magnitudes k and k! are equal, and k $ k! , a result that
tered beam. 22d sin ! # n" .
holds also for elastic scattering 2k ! G % Gof $electron
0 . and neutron beams.
(22) From (21) we
MSN 501 found #k $ We
- Atomic Structure,G introduce
or
Mechanical into
k %andGThermal
$ k!, so (18)
that
Properties thediffraction
the
of Materials Fourier components (9) ofas n(r)
condition is written 41

 Laue lattice
ering vector #k is equal to a particular reciprocal Equations
vector,

Remember: #k $ G , and G = n1b1 + n2b(21)

2 + n3b3
of the exponential vanishes and F $ VnG. It is a simple exercise
multiply both sides with a1, a2, and a3
o show that F is negligibly small when #k differs significantly
rocal lattice vector.
scattering of a photon its energy "! is conserved, so that the
$ ck! of the emergent beam is equal to the frequency of the inci-
us the magnitudes k and k! are equal, and k2 $ k!2, a result that
elastic scattering of electron and neutron beams. From (21) we
or k % G $ k!, so that the diffraction condition is written as
or

2k ! G % G2 $ 0 . (22)

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 42

 Laue lattice
ering vector #k is equal to a particular reciprocal Equations
vector,

Remember: #k $ G , and G = n1b1 + n2b(21)

2 + n3b3
of the exponential vanishes and F $ VnG. It is a simple exercise
multiply both sides with a1, a2, and a3
o show that F is negligibly small when #k differs significantly why?

a ⋅ Δk = 2πn
rocal lattice vector.
1 1 a 2 ⋅ Δk = 2πn a3 ⋅the
2 so that
scattering of a photon its energy "! is conserved,
Δk = 2πn3
$ ck! of the emergent beam is equal to the frequency of the inci-
us the magnitudes k and k! are equal, and k2 $ k!2, a result that
elastic scattering of electron and neutron beams. From (21) we
or k % G $ k!, so that the diffraction condition is written as
or

2k ! G % G2 $ 0 . (22)

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 43

 1 2 3
primitive vectors of the reciprocal lattice
Laue lattice
ering vector #k is equal to a particular reciprocal Equations
vector,

Remember: #k $ G , orthogonal
and G = n1to b1 +twon2b(21)+ n3bvectors
2axis 3 of the crystal
of the exponential vanishes andproperty
F $ Vn . It is a simple exercise
multiply both sides with a , a , and a
1 2 3
G
o show that F is negligibly small when #k differs significantly why?

a ⋅ Δk = 2πn
rocal lattice vector.
1 1 a 2 ⋅ Δk = 2πn
scattering of a photon its energy "! is conserved,
a3 ⋅the
2 so that Δk = 2πn3 bi ! aj " 2!"ij ,
$ ck! of the emergent beam is equal to the frequency of the inci-
where " " 1 if i " j and "ij " 0 if i " j.
us the magnitudes k and k! are equal, and kij2 $ k!2, a result that
elastic scattering of electron and neutron beams. From (21) we
Points in the reciprocal lattice are mapped
or k % G $ k!, so that the diffraction condition is written as
or

2k ! G % G2 $ 0 . (22)
G " v1b1 $ v2b2 $ v3
where v1, v2, v3 are integers. A vector G of this for
The vectors G in the Fourier series (9) are ju
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 44
 1 2 3
primitive vectors of the reciprocal lattice
Laue lattice
ering vector #k is equal to a particular reciprocal Equations
vector,

Remember: #k $ G , orthogonal
and G = n1to b1 +twon2b(21)+ n3bvectors
2axis 3 of the crystal
of the exponential vanishes andproperty
F $ Vn . It is a simple exercise
multiply both sides with a , a , and a
1 2 3
G
o show that F is negligibly small when #k differs significantly why?

a ⋅ Δk = 2πn
rocal lattice vector.
1 1 a 2 ⋅ Δk = 2πn
scattering of a photon its energy "! is conserved, 2 so that a3 ⋅theΔk = 2πn3 bi ! aj " 2!"ij ,
$ ck! of the emergent beam is equal to the frequency of the inci-
These equations have a simple geometrical2
usinterpretation:
the magnitudes k and k! are where " " 1 if i " j and "ij " 0 if i " j.
equal, and k
ij
Thus, at a reflection Δk must
$ k! 2
, a result that
elastic scattering
satisfy all three of electron and neutron beams. From (21) we
equations.
Points in the reciprocal lattice are mapped
or k % G $ k!, so that the diffraction condition is written as
or

2k ! G % G2 $ 0 . (22)
G " v1b1 $ v2b2 $ v3
where v1, v2, v3 are integers. A vector G of this for
The vectors G in the Fourier series (9) are ju
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 45
 1 2 3
primitive vectors of the reciprocal lattice
Laue lattice
ering vector #k is equal to a particular reciprocal
ch02.qxd Equations
7/21/04
vector,
4:50 PM Page 33

Remember: #k $ G , orthogonal
and G = n1to b1 +twon2b(21)+ n3bvectors
2axis 3 of the crystal
of the exponential vanishes andproperty
F $ Vn . It is a simple exercise
multiply both sides with a , a , and a
1 2 3
G
2 Reciprocal Lattice
o show that F is negligibly small when #k differs significantly why?

a ⋅ Δk = 2πn
rocal lattice vector.
1 1 a 2 ⋅ Δk = 2πn
scattering of a photon its energy "! is conserved, 2 so that a3 ⋅theΔk = 2πn3 bi ! aj " 2!"ij ,
$ ck! of the emergent beam is equal to the frequency of the inci-
These equations have a simple geometrical2
usinterpretation:
the magnitudes k and k! are where " " 1 if i " j and "ij " 0 if i " j.
equal, and k
ij
Thus, at a reflection Δk must
$ k! 2
, a result that
elastic scattering
satisfy all three of electron and neutron beams. From (21) we
equations.
Points in the reciprocal lattice are mapped
or k % G $ k!, so that the diffraction condition is written as
k'
or Ewald construction in reciprocal space
G

G " v1b1 $ v2b2 $ v3

u 2u
k
2k ! G % G2 $ 0 . (22)
We draw a sphere of radius k=2π/λ about the
origin of k. A diffracted beam will be formed if
where v , v , v3 are integers. A vector G of this for
this sphere intersects any other point in 1the 2
reciprocal lattice.
The vectors G in the Fourier series (9) are ju
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 46
 Brillouin Zone
Wigner-Seitz cell in the reciprocal lattice!
very important physical concept

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 47

 Brillouin Zone
Wigner-Seitz cell in the reciprocal lattice! Lattice
2 Reciprocal 35

very important physical concept

reciprocal lattice!

the Brillouin zone construction exhibits all the wavevectors k

which can be Bragg- reflected by the crystal.
"

Figure 10 Construction of the first Brillouin

zone for an oblique lattice in two dimensions. We
first draw a number of vectors from O to nearby
points in the reciprocal lattice. Next we construct
First Brillouin zone: smallest volume bounded by
lines perpendicular to these vectors at their mid-
bisector lines points. The smallest enclosed area is the first Bril-
louin zone.
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 48
 Brillouin Zone
BRILLOUIN ZONES
Brillouin gave the statement o
Wigner-Seitz cell in the reciprocal lattice! Lattice
2 Reciprocal 35
Brillouin gave widely
the statement
very important
usedofinthe
physical concept
solid state physics,
diffraction conditiow
widely used in solid state energy
physics, band which theorymeans andin of descrip
the the el
reciprocal lattice!
energy band theory and Brillouin
of the zone
elementary is defined as a Wigne
excitations of
B

Brillouin zone is defined tice.

the Brillouinas azone (The
Wigner-Seitz construction
construction all thein
primitive
exhibits the indire
cell
wavevectors kth
which can be Bragg- reflected by the crystal.
tice. (The construction Brillouin in the direct zone gives latticea vivid
was showngeometri in
"
2
tion
Brillouin zone gives a vivid geometrical interpretation 2k ! G ! G of Eq. (23).of Wethedivd
A2
tion 2k ! G ! G of Eq. (23). Wedivide divide by 4 both sides by 4 to obta
k ! (2 G
1

k
Figure 10 Construction of the
! (
zone for an oblique lattice in two G ) !
2 dimensions. We 2(
1 first Brillouin 1
G )2
.
We now work in reciprocal spac
first draw a number of vectors from O to nearby
points in the reciprocal lattice. Next we construct
First Brillouin zone: smallest volume bounded by
bisector lines We now work in reciprocal
lines perpendicular
points. Thevector space, the origin
to these vectors at their mid-
G
smallest enclosed from
area is the first the
Bril- space to of athe k’s a
recipro
louin zone.
MSN 501 - Atomic vector G from
Structure, Mechanical the origin
and Thermal Propertiesto toMaterials
of a reciprocal
this vector G lattice
at itspoint. Construc
midpoint. Th
49
 34
Brillouin Zone
D 1 2
Figure 9a Reciprocal lattice points near the point O at
the origin of the reciprocal lattice. The reciprocal lattice
vector GC connects points OC; and GD connects OD.
Two planes 1 and 2 are drawn which are the perpendic-
ular bisectors of GC and GD, respectively. Any vector
1
GD k1 from the origin to the plane 1, such as k1, will satisfy the
2
1 1
diffraction condition k1 ! (2 GC) ! (2 GC)2. Any vector
k2
from the origin to the plane 2, such as k2, will satisfy the
C 1 1
! 12 GC diffraction condition k2 ! (2 GD) ! (2 GD)2.

vector components along G vectors

The set of planes that are t
lattice vectors is of general imp
crystals: A wave whose wavevect
these planes will satisfy the cond
Figure 9a Reciprocal lattice points near the point O at Figure 9b SquareFourier space
reciprocal of with
lattice thereciprocal
crystal into
the501
MSN origin of theStructure,
- Atomic reciprocal lattice. The
Mechanical andreciprocal lattice of Materials
Thermal Properties lattice vectors shown as fine black lines. The lines 50
lattice. The central square is a p
 the scattered electromagnetic wave is proportional to the follow
More on the Fourier Analysis
which defines the quantity F that we call the scattering amplitud
Remember the scattering amplitude: F $ " dV n(r) exp[i(k ! k!) ! r]$" dV n(r) exp(!i#k ! r)
G
where k ! k! $ !#k, or
k % #k $ k! .

Here #k measures the change in wavevector and is called the

vector (Fig. 7). We add #k to k to obtain k!, the wavevector o
tered beam.
We introduce into (18) the Fourier components (9) of n(r) to
the scattering amplitude
F $ ! " dV nG exp[i(G ! #k) ! r] .
G

When the scattering vector #k is equal to a particular reciprocal lat

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 51
#k $ G ,
 the scatteredFOURIER
electromagnetic
ANALYSIS wave
OF is
THEproportional
BASIS to the follow
More on the Fourier Analysis
which defines the quantity F that we call the scattering amplitud
When the diffraction condition $k ! G of Eq. (21) is satisfied, the scatte
Remember the scattering amplitude: (18) F
ing amplitude $a"crystal
for dV n(r)ofexp[i(k
N cells! k!) be
may ! r]$" as exp(!i#k ! r)
dV n(r)
written

#
G
where k ! k! $ !#k, or
We can rewrite this for N identical cells FG ! N dV n(r) exp("iG ! r) ! NSG . (3
cell
k % #k $ k! .
The quantity
Here S #kG ismeasures
called thethe structure
change infactor and is defined
wavevector and is as an integ
called the
over a single
vector cell,
(Fig. r !We
with7). 0 atadd
one#kcorner.
to k to obtain k!, the wavevector o
Often
teredit is useful to write the electron concentration n(r) as the supe
beam.
position of electron concentration functions nj associated with each atom
We introduce into (18) the Fourier components (9) of n(r) to
of the cell. If rj is the vector to the center of atom j, then the functi
the scattering amplitude
nj(r " rj) defines the contribution of that atom to the electron concentrati
at r. The total electron concentration !F $ "atdVr ndue
G
G exp[i(G ! #k)in! r]
to all atoms the. single cell
the sum
When the scattering vector #ks is equal to a particular reciprocal lat
n(r) ! ! nj(r " rj) (4
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials j"1 52
#k $ G ,
 the scatteredFOURIER
electromagnetic
ANALYSIS wave
OF is
THEproportional
BASIS to the follow
More on the Fourier Analysis
which defines the quantity F that we call the scattering amplitud
When the diffraction condition $k ! G of Eq. (21) is satisfied, the scatte
Remember the scattering amplitude: (18) F
ing amplitude $a"crystal
for dV n(r)ofexp[i(k
N cells! k!) be
may ! r]$" as exp(!i#k ! r)
dV n(r)
written

#
G
where k ! k! $ !#k, or
We can rewrite this for N identical cells FG ! N dV n(r) exp("iG ! r) ! NSG . (3
cell
k % #k $ k! .
The quantity
Here S #kG ismeasures
called thethe structure
change infactor and is defined
wavevector and is as an integ
called the
structure factor
over a single
vector cell,
(Fig. r !We
with7). 0 atadd
one#kcorner.
to k to obtain k!, the wavevector o
Often
teredit is useful to write the electron concentration n(r) as the supe
beam.
position of electron concentration functions nj associated with each atom
We introduce into (18) the Fourier components (9) of n(r) to
of the cell. If rj is the vector to the center of atom j, then the functi
the scattering amplitude
nj(r " rj) defines the contribution of that atom to the electron concentrati
at r. The total electron concentration !
F $ "atdVr ndue
G
G exp[i(G ! #k)in! r]
to all atoms the. single cell
the sum
When the scattering vector #ks is equal to a particular reciprocal lat
n(r) ! ! nj(r " rj) (4
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials j"1 53
#k $ G ,
 the scatteredFOURIER
electromagnetic
ANALYSIS wave
OF is
THEproportional
BASIS to the follow
More on the Fourier Analysis
which defines the quantity F that we call the scattering amplitud
When the diffraction condition $k ! G of Eq. (21) is satisfied, the scatte
Remember the scattering amplitude: (18) F
ing amplitude $a"crystal
for dV n(r)ofexp[i(k
N cells! k!) be
may ! r]$" as exp(!i#k ! r)
dV n(r)
written

#
G
where k ! k! $ !#k, or
We can rewrite this for N identical cells FG ! N dV n(r) exp("iG ! r) ! NSG . (3
cell
k % #k $ k! .
The quantity
Here S #kG ismeasures
called thethe structure
change in factor and is defined
wavevector and is as an integ
called the
structure factor
over a single
vector cell,
(Fig. r !We
with7). 0 atadd
one#kcorner.
to k to obtain k!, the wavevector o
Now let’s assume that n(r) is sum
Often it ofisthe individual
useful atomic
to write thedensities at each
electron atom j in the n(r)
concentration cell as the supe
tered beam.
position of electron concentration functions nj associated with each atom
We introduce into (18) the Fourier components (9) of n(r) to
of the cell. If rj is the vector to the center of atom j, then the functi
the scattering amplitude
nj(r " rj) defines the contribution of that atom to the electron concentrati
at r. The total electron concentration !
F $ "atdVr ndue
G
G exp[i(G ! #k)in! r]
to all atoms the. single cell
the sum
When the scattering vector #ks is equal to a particular reciprocal lat
n(r) ! ! nj(r " rj) (4
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials j"1 54
#k $ G ,
 cell
the scatteredFOURIER
electromagnetic
ANALYSIS wave
OF is
THEproportional
BASIS to the follow
More on the Fourier Analysis
which defines the quantity F that we call the scattering amplitud
quantity SG is called thethestructure
When factor$k
diffraction condition and
! Gisofdefined
Eq. (21) isas an integral
satisfied, the scatte
a single cell,
Remember with ingramplitude
the scattering ! 0 at one
amplitude: corner.
$a"crystal
(18) Ffor dV n(r)ofexp[i(k
N cells! k!) be
may ! r]$"
written as exp(!i#k ! r)
dV n(r)
Often it is useful to write the electron
$ !#k, orconcentration n(r) as the super-
#
G
where k ! k!
We can rewrite this for N identical cells FG ! N dV n(r) exp("iG ! r) ! NSG . (3
on of electron concentration functions cell nj associated
k % #k $ k! .
with each atom j
e cell. If rj is The thequantity
vectorS tois calledthe center of atom
structure factor
j,and then the function
Here #k G measures the change in wavevector and is as
the is defined an integ
called the
structure factor
" rj) defines theover contribution
a single
vector cell, of 7).
with
(Fig.
that
r !We 0 atom
ataddone#k totothe
corner. electron concentration
k to obtain k!, the wavevector o
The Nowtotal electron
let’s assume concentration
that n(r) is sum
Often it ofis
tered
the individual
useful
beam. to ratomic
at write
due toelectron
all atoms
densities
the at each in jthe
atom
concentrationin thesingle
cell as cell
n(r) is
the supe
position ofj,electron concentration functionsofnthat
j associated with each atatom
umr j is a vector to the center of atom We
then introduce
nj(r-r j ) into
defines (18)
the the Fourier
contribution components
atom to (9) of
concentrationn(r)r to
of the cell. If rj is the vector to the center of atom j, then the functi
the scattering amplitude
nj(r " rj) defines the contribution
s of that atom to the electron concentrati
at r. The total
the sum
n(r)
electron !
j"1
nj(r "
! concentration !
F $rj) "atdVrover
G
ndueexp[i(G
tos all
G the atoms
atoms! in
#k) r]
in! cell
the (40)
the. single cell

When the scattering vector #ks is equal to a particular reciprocal lat

the s atoms of the basis. The decomposition n(r) ! !ofnj(r " rj)is not unique, for we(4
n(r)
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials j"1 55
#k $ G ,
 The structure factor defined by (39) may now be written as integrals ove
the s atoms
Moreof a on
cell: the Fourier Analysis

structure factor SG ! ! " dV nj(r " rj) exp("iG ! r)

j
(41
! ! exp("iG ! rj) " dV nj(!) exp("iG ! !) ,
j

where ! ! r " rj. We now define the atomic form factor as

fj ! " dV nj(!) exp("iG ! !) , (42

integrated over all space. If nj(!) is an atomic property, fj is an atomic property

We combine (41)and (42) to obtain the structure factor of the basis in
the form

SG ! ! fj exp("iG ! rj) . (43

j
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 56
 The structure factor defined by (39) may now be written as integrals ove
tructure factor defined byMore
the s atoms the
(39)ofmay atoms
ason now
cell: the ofFourier
be a cell: as integrals
written Analysisover
ms of a cell:
SG ! ! " dV
structure factor S G j(r " rj"
n!
!
) exp("iG
dV n j(r !"r)r ) exp("iG ! r)
j
! " dV nj(r " rj) exp("iG ! r) j
j (41
! ! exp("iG ! rj(41)
) " dV nj(!) exp("iG ! !) ,
we can rewrite this as !
!
j
exp("iG ! rj) " dV nj(!) exp("iG ! !) ,
!
j
!
exp("iG ! rj) " dV n
j
where ! ! r " rj. We where
now define the atomic form factor as
! ! rfactor
where form
! r " rj. We now define the atomic " rj. as
We now define the atomic form fact
fj ! " dV nj(!) exp("iG ! !) , (42
fj ! " dV nj(!) exp("iG ! !) , (42)n (!) exp("iG ! !) ,
fj ! " dV j
integrated over all space. If nj(!) is an atomic property, fj is an atomic property
We combine (41)and (42) to obtain the structure factor of the basis in
d over all space. If nj(!) is an atomic property, fj is an atomic property.
the form integrated over all space. If nj(!) is an atomic property, f
ombine (41)and (42) to obtain the structure factor of the basis in
We combine (41)and (42) to obtain the structure
SG ! ! fj exp("iG ! rj) . (43
f
the form j
SG !
MSN 501 - Atomic Structure, ! fj exp("iG
Mechanical ! rProperties
and Thermal j) . of Materials (43) 57
 The structure factor defined by (39) may now be written as integrals ove
tructureThe structure
factor thefactor
defined byMore
(39)
s atoms defined
the ason
ofmay by (39)
atoms
now
cell: of
be may
a
writtennow
cell: as be written
integrals as integrals over
over
the Fourier Analysis
ms the atoms of a cell:
of a scell:
SG ! ! " dV
structure factor
!
S G
n!
!
j(r " rj"
) exp("iG
dV n j(r !" r)r ) exp("iG ! r)
j
! (r " r"j) dV
" dVSGnj! nj(r "!rr)
exp("iG j) exp("iG ! r)
j
j (41
j
! ! exp("iG ! rj(41) ) " dV nj(!) exp("iG ! !) ,
we can rewrite this as !
! !
exp("iG!! rj) "exp("iG
j
rj) " dV n! j!)
dV nj(!) !exp("iG
! !
(!), exp("iG
j
exp("iG
! !) ,
(41)
! rj) " dV n
j j
where ! ! r " rj. We where
now define the atomic form factor as
! rwhere
" rj. We
! !now
r "define
rj. Wethe
now where
atomic !the
defineform rfactor
" rj. as
! atomic We
formnowfactor as the atomic form fact
define
fj ! " dV nj(!) exp("iG ! !) , (42
fj ! " dV nj(!)fj exp("iG ,
!) exp("iG
! " dV n!j(!) ! !) , fj !atomic (42)
" dV formnj(!) (42) ! !) ,
exp("iG
factor
integrated over all space. If nj(!) is an atomic property, fj is an atomic property
We combine (41)and atomic
(42)property
to obtainsincethe
nj isstructure
an atomic property
factor of the basis in
d over all space. If n
integrated over all (!) is an atomic property, f is an atomic property.
thespace. If nj(!) is anover
atomic property, f is an atomic property.
j j
form integrated all space. If nj
j (!) is an atomic property, f
ombineWe (41)and (42) to obtain the structure factor of the
combine (41)and (42) to obtain the structure factor of the basis in basis in
We combine (41)and (42)! rto obtain the structure f
the form
the form
SG ! !j f exp("iG
j
j) . (43

SG !
MSN 501 - Atomic Structure, ! fj exp("iG
Mechanical ! rProperties
and Thermal j) . of Materials (43) 58
 The structure factor defined by (39) may now be written as integrals ove
tructureThe structure
factor defined factor
by defined
the
(39) s
may by (39)
atoms
now of
be may
a cell:
written now as be written
integrals as integrals over
over
ms the
!
atoms
of a scell:j
the
SG ! " dV nj(r " rj)More
of a cell:
s atoms of a
exp("iGoncell:
! r)the Fourier Analysis
(41)
structure factor S G ! !j S!G !
" dV n
!!
(r " r
j exp("iG) exp("iG
j" dV! n rjj)(r" "
! r)
dVrnj)j(!) exp("iG! !r)
exp("iG !) ,
! " dVSGnj! !
(r " r"j) dV nj(r "!rr)
exp("iG j) exp("iG j ! r)
j (41
j
! ! exp("iG ! rj(41) ) " dV nj(!) exp("iG ! !) ,
where ! r "this
we can!rewrite rj. as !
We!nowexp("iG
define the !
atomic
!! rj) "exp("iG form j
factor as
rj) " dV n! j!)
dV nj(!) !exp("iG
! !
(!), exp("iG
j
exp("iG
! !) ,
(41)
! rj) " dV n
j j
where ! ! r " rj. We where now define the atomic form factor as
! " dV nform
! r " r . We now define thefj atomic
where !j(!)!exp("iG
rfactor ! !) ,now define the atomic
" r . as
We (42) form fact
j ! ! r " rj. We now define the atomic
where j form factor as
fj ! " dV nj(!) exp("iG ! !) , (42
integrated overfjall
! "space. If fnexp("iG
dV nj(!) j (!)
" isdVann!atomic
!)
(!) , property,
exp("iG fj,is an "atomic
(42) property. (42) ! !) ,
f dV nj(!) exp("iG
j ! j ! !) !atomic form factor
j
We combine (41)and
integrated (42)
over to all
obtain If nstructure
space.the factor of the basis in
j (!) is an atomic property, f j is an atomic property
the form We combine (41)and atomic
(42) property
to obtain sincethe
nj isstructure
an atomic property
factor of the basis in
d over all space. If n
integrated over all (!) is an atomic property, f is an atomic property.
thespace. If nj(!) is anover atomic property, f is an atomic property.
j j
form integrated all space. If n j
j (!) is an atomic property, f
ombineWe (41)and
thus (42)
structure to obtain
factor S the
! !
structure
f exp("iG
combine (41)and G(42) to jobtain the structure
We combine
factor
! r j) .
(41)and
of the basis in
factor of the basis in
(42)! rto obtain
(43)
the structure f
!j
j
the form S G ! f exp("iG j) . (43
the form j
The501
MSN usual form
- Atomic of
SGthis
!
Structure, !result follows
fj exp("iG
Mechanical and ! ron
Thermal writing
j) .
Properties for atom
of Materials j: (43) 59
The usual form of thisMore
result on
follows on writingAnalysis
the Fourier for atom j:

consider the atomic position rj ! xja1 # yja2 # zja3 , (44

G ⋅ rj = (n1b1 + n2b2 + n3b3) ⋅ (xja1 + yja2 + zja3)
= 2π(n1xj + n2 yj + n3zj) why?

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 60

 If a1, a2, a3 are primitive vectors of the
The usual form of thisMore result on
follows
the on writingAnalysis
Fourier for atom j:
primitive vectors of the reciprocal lattic
consider the atomic position rorthogonal to two axis vectors of the crystal
j ! xja1 # yja2 # zja3 , (44
G ⋅ rj = (n1property
b1 + n2b2 + n3b3) ⋅ (xja1 + yja2 + zja3)
= 2π(n1xj + n2 yj + n3zj) why? bi ! aj " 2!"ij ,
where "ij " 1 if i " j and "ij " 0 if i " j.
Points in the reciprocal lattice are mapped
G " v1b1 $ v2b2 $ v
where v1, v2, v3 are integers. A vector G of this fo
The vectors G in the Fourier series (9) are ju
for then the Fourier series representation of the
variance
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materialsany crystal translation T " u1a1
under 61 $
 If a1, a2, a3 are primitive vectors of the
The usual form of thisMore result on
follows
the on writingAnalysis
Fourier for atom j:
primitive vectors of the reciprocal lattic
consider the atomic position rorthogonal to two axis vectors of the crystal
j ! xja1 # yja2 # zja3 , (44
G ⋅ rj = (n1property
b1 + n2b2 + n3b3) ⋅ (xja1 + yja2 + zja3)
= 2π(n1xj + n2 yj + n3zj) why? bi ! aj " 2!"ij ,
where "ij " 1 if i " j and "ij " 0 if i " j.
thus structure factor
SG(n1, n2Points
, n3) =in thefjereciprocal
−i2π(n1xj+n2 ylattice
j+n3zj) are mapped
∑
j G " v1b1 $ v2b2 $ v
where v1, v2, v3 are integers. A vector G of this fo
The vectors G in the Fourier series (9) are ju
for then the Fourier series representation of the
variance
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materialsany crystal translation T " u1a62
under 1 $
 If a1, a2, a3 are primitive vectors of the
The usual form of thisMore result on
follows
the on writingAnalysis
Fourier for atom j:
primitive vectors of the reciprocal lattic
consider the atomic position rorthogonal to two axis vectors of the crystal
j ! xja1 # yja2 # zja3 , (44
G ⋅ rj = (n1property
b1 + n2b2 + n3b3) ⋅ (xja1 + yja2 + zja3)
= 2π(n1xj + n2 yj + n3zj) why? bi ! aj " 2!"ij ,
where "ij " 1 if i " j and "ij " 0 if i " j.
thus structure factor
SG(n1, n2Points
, n3) =in thefjereciprocal
−i2π(n1xj+n2 ylattice
j+n3zj) are mapped
∑
j G " v1b1 $ v2b2 $ v
where v , v , v are integers. A vector G of this fo
Why are we learning
1 2 about
3 this?
The vectors G in the Fourier series (9) are ju
for then the Fourier series representation of the
variance
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materialsany crystal translation T " u1a63
under 1 $
 More on the Fourier Analysis: example bcc lattice

The bcc lattice basis is a cubic cell with two identical atoms located at (0,0,0) and (1/2, 1/2, 1/2)

fje −i2π(n1xj+n2 yj+n3y3)

∑
SG(n1, n2, n3) =
j

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 64

 More on the Fourier Analysis: example bcc lattice

The bcc lattice basis is a cubic cell with two identical atoms located at (0,0,0) and (1/2, 1/2, 1/2)

fje −i2π(n1xj+n2 yj+n3y3)

∑
SG(n1, n2, n3) =
j

SG(n1, n2, n3) = f [1 + e −iπ(n1+n2+n3)]

identical atoms so fj =f

If sum of all n is odd S=?

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 65

 More on the Fourier Analysis: example bcc lattice

The bcc lattice basis is a cubic cell with two identical atoms located at (0,0,0) and (1/2, 1/2, 1/2)

fje −i2π(n1xj+n2 yj+n3y3)

∑
SG(n1, n2, n3) =
j

SG(n1, n2, n3) = f [1 + e −iπ(n1+n2+n3)]

identical atoms so fj =f

If sum of all n is odd S=0

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 66

 More on the Fourier Analysis: example bcc lattice

The bcc lattice basis is a cubic cell with two identical atoms located at (0,0,0) and (1/2, 1/2, 1/2)

fje −i2π(n1xj+n2 yj+n3y3)

∑
SG(n1, n2, n3) =
j

SG(n1, n2, n3) = f [1 + e −iπ(n1+n2+n3)]

identical atoms so fj =f

If sum of all n is odd S=0

If sum of all n is even S=2f

Why are we learning about this? No diffraction occurs if S=0

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 67

04 4:50 PM Page 41
More on the Fourier Analysis: example bcc lattice

metallic Sodium with bcc structure

2 Reciprocal Lattice 41
doesn’t contain lines (100), (300) but (200), (110)

(100) plane view for bcc structure

" Phase
difference 2"
"

1st plane

2nd plane a

3rd plane

Figure 16 Explanation of 2nd

the plane
absencecauses destructive
of a (100) interference
reflection from a body-centered cubic lattice.
The phase difference between successive planes is ", so that the reflected amplitude from two
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 68
djacent planes is 1 " e#i" ! 1 # 1 ! 0.
04 4:50 PM Page 41
More on the Fourier Analysis: example bcc lattice

metallic Sodium with bcc structure

2 Reciprocal Lattice 41
doesn’t contain lines (100), (300) but (200), (110)

(100) plane view for bcc structure

" Phase
difference 2"
"

1st plane

2nd plane a

3rd plane

Figure 16 Explanation of 2nd

the plane
absencecauses destructive
of a (100) interference
reflection from a body-centered cubic lattice.
The phase difference between successive planes is ", so that the reflected amplitude from two
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 69
djacent planes is 1 " e#i" ! 1 # 1 ! 0.
e 42 More on the Fourier Analysis: example fcc lattice
examples KCl - KBr if all indices n1,n2,n3 are odd or even S=4f

But if one of them is even and the rest are odd

or if one of them is odd and the rest even
S=0

(200)

KCl

(220)

(420) (400) (222)

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials (200) 70