Chapter 1: Quantum Computing and

Crystal structures

1.1 Introduction
Quantum mechanics is a branch of Physics which is indispensable in understanding the
mechanics of particles in the atomic and sub-atomic scale. The motion of macro-particles
can be observed either directly or through microscope. Classical mechanics can be applied
to understand their motion and dynamics. However, classical mechanics failed to explain the
motion of subatomic particles like electrons, protons, neutrons etc.
Max Plank proposed the Quantum theory to explain Blackbody radiation. Einstein applied it
to explain the Photo Electric Effect. In the mean-time, Einstein’s mass – energy relationship
(E = mc2 ) had been verified in which the radiation and mass were mutually convertible.
Louis de-Broglie extended the idea of dual nature of radiation to matter, when he proposed
that matter possesses wave as well as particle characteristics.
The classical mechanics and the quantum mechanics have fundamentally different approaches
to solve problems. In the case of classical mechanics, it is unconditionally accepted that
position, mass, velocity, acceleration of a particle can be measured accurately, which of
course true in day to day observations. In contrast, the structure of quantum mechanics is
built upon the foundation of principles which are purely probabilistic in nature. As per the
fundamental assumption of quantum mechanics, it is impossible to measure simultaneously
the position and momentum of a particle, whereas in the case of classical mechanics, there
is nothing which contradicts the measurements of both of them accurately.

Planck’s quantum theory

Until the late 19th century, Newtonian physics dominated the scientific worldview. However,
by the early 20th century, physicists discovered that the laws of classical mechanics do not
apply at the atomic scale. Classical Physics (Statistical Thermodynamics) cannot explain
the experimentally observed spectra of blackbody radiation.

1
Chapter 1 1.2. Photoelectric Effect

Classical physics assumed that radiation is emitted continuously by the matter with smooth
continuous spectrum of all possible energy levels. In 1900, Max Planck postulated that the
electromagnetic energy is emitted not continuously (like by vibrating oscillators), but by
discrete portions or quants. Quantum mechanics was born. Planck’s Law states that the
energy of light is proportional to the frequency, and the constant that relates them is known
as Planck’s constant (h). His work, led Einstein in determining that light exists in discrete
quanta of energy, and can be considered not only as a wave-like entity but also as a particle,
or photon, with the energy given by the Planck-Einstein relation

hc
E = hν = (1.1)
λ
Where ‘h’ is Planck’s constant (h = 6.626 × 10−34 J.s)
And ν, λ and c are the frequency, wavelength and speed of light wave, respectively.

Properties of Photon

1. A photon travels at a speed of light ‘c’ in vacuum. (i.e. 3 × 108 m/s)

2. It has zero rest mass i.e. the photon can’t exist at rest.
3. The kinetic mass of a photon is, m = E/c2 = h/cλ.
4. The momentum of a photon is, p = E/c = h/λ.
5. Photons travel in a straight line.
6. Energy of a photon depends upon frequency of the photon. The energy of the photon
does not change when photon travels from one medium to another.
7. Wavelength of the photon changes in different media. So, velocity of a photon is
different in different media.
8. Photons are electrically neutral.
9. Photons may show diffraction under given conditions.

1.2 Photoelectric Effect

When a metal surface is illuminated with light, electrons can be emitted from the surface.
This phenomenon, known as the photoelectric effect, was discovered by Heinrich Hertz in
1887 in the process of his research into electromagnetic radiation. The emitted electrons are
called photoelectrons.

2 www.vardhaman.org
Chapter 1 1.2. Photoelectric Effect

Figure 1.1: Experimental Setup of Photoelectric Effect

A sample experimental arrangement for observing the photoelectric effect is illustrated in

Figure 1.1. Light falling on a metal surface (the emitter) can release electrons, which travel to
the collector. The experiment must be done in an evacuated tube, so that the electrons do not
lose energy in collisions with molecules of the air. Among the properties that can be measured
are the rate of electron emission and the maximum kinetic energy of the photoelectrons.

Table 1.1: Some Photoelectric Work Functions

Material φ (eV)
Na 2.28
Al 4.08
Co 3.90
Cu 4.70
Zn 4.31
Ag 4.73
Pt 6.35
Pb 4.14

In the classical picture, the surface of the metal is illuminated by an electromagnetic wave of
intensity I. The surface absorbs energy from the wave until the energy exceeds the binding
energy of the electron to the metal, at which point the electron is released. The minimum
quantity of energy needed to remove an electron is called the work function φ of the
material. The minimum negative potential of the anode of a photoelectric tube for which
photoelectric current stops or becomes zero is called stopping potential. Table 1.1 lists some
values of the work function of different materials.

3 www.vardhaman.org
Chapter 1 1.2. Photoelectric Effect

1.2.1 Experimental Observation

1. It is an instantaneous process, i.e. as soon as light falls on the metal surface photo
electrons are ejected. There is no time lag (10−9 sec).
2. For a given photosensitive material, there exist a certain minimum frequency called the
cut-off or threshold frequency below which no photoelectric effect takes place.
3. Photoelectric current is directly proportional to the intensity of incident light.
4. Stopping potential value increases with increase in frequency of the incident radiation.
5. The maximum Kinetic Energy of emitted photoelectrons does not depend upon the
intensity of incident light but increases linearly with increase in frequency of incident
light.

Figure 1.2: (A) Relation between Photocurrent vs Potential (B) Maximum Photoelectron
Energy as a function of frequency for different metals

1.2.2 Classical Theory of Photoelectric Effect

The classical wave theory of light predict the following points

1. The maximum kinetic energy of the electrons should be proportional to the intensity
of the radiation.
2. The photoelectric effect should occur for light of any frequency or wavelength.
3. The first electrons should be emitted in a time interval of the order of seconds after

4 www.vardhaman.org
Chapter 1 1.2. Photoelectric Effect

the radiation begins to strike the surface.

The prediction by the wave theory of light failed to explain the Experimental outcomes of
Photoelectric effect.

1.2.3 Quantum Theory of Photoelectric Effect

A successful theory of the photoelectric effect was developed in 1905 by Albert Einstein.
Einstein proposed that the energy of electromagnetic radiation is not continuously distributed
over the wave front, but instead is concentrated in localized bundles or quanta (also known
as photons). The energy of a photon associated with an electromagnetic wave of frequency
ν is

E = hν (1.2)
hc
E= (1.3)
λ
In Einstein’s interpretation, a photoelectron is released as a result of an encounter with
a single photon. The entire energy of the photon is delivered instantaneously to a single
photoelectron. If the photon energy hν is greater than the work function φ of the material,
the photoelectron will be released. If the photon energy is smaller than the work function,
the photoelectric effect will not occur. This explanation thus accounts for two of the failures
of the wave theory: the existence of the cutoff frequency and the lack of any measurable time
delay.
If the photon energy hν exceeds the work function, the excess energy appears as the kinetic
energy of the electron:

KM ax = hν − φ (1.4)

A photon that supplies an energy equal to φ, exactly the minimum amount needed to remove
an electron, corresponds to light of frequency equal to the cutoff frequency ν c . At this
frequency, there is no excess energy for kinetic energy, so Equation 1.4 becomes:

φ
hνc = φ ⇒ νc = (1.5)
h
The corresponding cutoff wavelength λc

5 www.vardhaman.org
Chapter 1 1.3. Dual Nature of Matter

hc
λc = (1.6)
φ
The cutoff wavelength represents the largest wavelength for which the photoelectric effect
can be observed for a surface with the work function φ.

1.3 Dual Nature of Matter

The dilemma of the dual (particle + wave) nature of light, which is called wave - particle
duality, cannot be resolved with a simple explanation. Physicists and philosophers have
struggled with this problem ever since the quantum theory was introduced. The best we can
do is to say that neither the wave nor the particle picture is wholly correct all of the time,
that both are needed for a complete description of physical phenomena, and that in fact the
two are complementary to one another.
The following set of events clearly depict the origin of wave - particle duality.
1. Sir Isaac Newton in his prime proposed the corpuscle or particle property of light.
2. Christiaan Huygens, proposed Wave theory of light, but no one accepted at that time,
as he is contradicting Newton’s theory.
3. However, Thomas Young’s Double slit experiment changed the perspective of light as
the experimental finidng can only be explained by using wave theory of light.
4. The begining of 20th Century observed a variety of Experiments such as Black Body
Radiation, Photoelectric Effect which could not be explined by the Classical (Wave
theory) of light.
Phenomenon like Interference, Diffraction, Polarization can be explained by the Wave theory
of light, but not Photoelectric effect, Compton effect. This explains the Dual nature of
radiation i.e. both wave and particle nature.

1.4 De-Broglie Hypothesis

Louis de Broglie in his doctoral thesis proposed an hypothesis stating that all moving bodies
are associated with matter waves. If the momentum of the particle is ’p’ than the de-Broglie
Wave length λ will be given by

6 www.vardhaman.org
Chapter 1 1.4. De-Broglie Hypothesis

h
λ= (1.7)
p
Where ’p’ is the momentum and λ is the de - Broglie Wavelength associated with the particle.

1.4.1 Derivation

From Einstein’ Mass Energy Relation, we know

E = mc2 (1.8)

And From Planck’s Quantum Theory

hc
E= (1.9)
λ
Lets equate Equation 1.8 and 1.9, we get

hc
mc2 =
λ
On solving, we can obtain the relation for λ as

h
λ=
mc
If the particle is moving with velocity ‘v’, we can replace ‘c’ by ‘v’

h
λ= (1.10)
mv
Interms of Momentum ’p’, Equation 1.10 can be written as

h
λ= (1.11)
p

1.4.2 Properties of Matter Waves

1. Matter Waves are only assicated with moving bodies. If v = 0, λ becomes ∞, which is
not possible.
2. De - Broglie wavelength is inversly related to the mass of the particle. Hence it is very
difficult to detect the matter waves in heavy objects.

7 www.vardhaman.org
Chapter 1 1.5. Wave Function

3. Matter Waves travel faster than Light. We start with the equation

hν = mc2
(1.12)
mc2
⇒ν=
h

Wave Velocity can be written as,

ω = νλ

Lets substitute values of λ from Equation 1.10 and ν from Equation 1.12, we get

mc2 h
ω= ×
h mv
c2
⇒ω=
v
As Speed of any object can’t exceed the speed of light, we have ω > c.

1.5 Wave Function

In water waves, the quantity that varies periodically is the height of the water surface. In
sound wave, its pressure. In light waves, electric and magnetic field.
The quantity whose variation make up matter wave is called wave function and denoted by
symbol (ψ). Value of ψ associated with a moving object at any point (x, y, z) at any point
‘t’ is related to likelihood of finding the body at that time. It has no physical significance.
Because it cant be interpreted in any experiments.
Probability of finding a body at a place at a given time lies in between 0 and 1. Where 0
indicates the particle is definitely not there and 1 means its definitely there. For a fractional
value such as 0.3 means there is a 30% chance of finding the body at that particular time.

1.5.1 Properties of Wave Function

1. ψ has no physical significance, however |ψ|2 at a particular place and time is propor-
tional to finding the particle at the place at that time.

2. Wave function ψ is a complex quantity. It contain a real and an imaginary part.

ψ = A + iB

8 www.vardhaman.org
Chapter 1 1.6. Time Independent Schrodinger Equation

The complex conjugate ψ ∗ , will be

ψ ∗ = A − iB

The product; |ψ|2 is a real quantity

ψ ∗ ψ = |ψ|2 = A2 + B 2 (1.13)

3. the probability of finding a particle in between two points x1 and x2 will be given by

Z x2
P = |ψ|2 dx (1.14)
x1

4. ψ must be continuous and single valued everywhere.

∂ψ ∂ψ ∂ψ
5. , and must also be continuous and single valued
∂x ∂y ∂z
R
6. ψ → 0 as x → ± ∞, y → ± ∞ and z → ± ∞, so that |ψ|2 dx over all space is finite.

1.6 Time Independent Schrodinger Equation

Lets consider a particle of mass m moving with a velocity v is associated with de-Broglie
wave.Let ψ be the wave function of the matter wave describing the particle.
Lets consider the simple form of progressive wave

ψ = ψ0 sin(ωt − kx) (1.15)

Where ψ is a function of (x,t) and ψ 0 is the amplitude.

Differentiate ψ with resect to x twice

∂ψ
= (−k) ψ0 cos(ωt − kx)
∂x

∂ 2ψ
= −k 2 ψ0 sin(ωt − kx)
∂x2
Using equation 1.15;

9 www.vardhaman.org
Chapter 1 1.6. Time Independent Schrodinger Equation

∂ 2ψ
= −k 2 ψ
∂x2

∂ 2ψ
⇒ + k2ψ = 0
∂x2
2π
Here k represent the Wave number and k = . Substitute value of k in the above equation.
λ

∂ 2 ψ 4π 2
+ 2 ψ=0
∂x2 λ
h
Using de-Broglie equation, λ =
mv

∂ 2 ψ 4π 2 m2 v 2
+ ψ=0 (1.16)
∂x2 h2
If the total energy of the system is E which is the sum of Kinetic Energy and Potential
Energy

1
E = mv 2 + V
2
⇒ 2 (E − V ) = mv 2

⇒ m2 v 2 = 2m (E − V )

using the above expression in Equation 1.16, we get

∂ 2 ψ 8π 2 m(E − V )
+ ψ=0
∂x2 h2
h h2
Lets introduce a parameter ~; ~ = ⇒ ~2 =
2π 4π

∂ 2 ψ 2m(E − V )
+ ψ=0 (1.17)
∂x2 ~2
Equation 1.17 is the time independent Schrodinger equation in One Dimension. And in 3
dimension, we will get,

∂ 2 ψ ∂ 2 ψ ∂ 2 ψ 2m(E − V )
+ 2 + 2 + ψ=0 (1.18)
∂x2 ∂y ∂z ~2

10 www.vardhaman.org
Chapter 1 1.6. Time Independent Schrodinger Equation

2m(E − V )
∇2 ψ + ψ=0 (1.19)
~2
∂2 ∂2 ∂2
Where, ∇2 = + + , is called the Laplacian Operator.
∂x2 ∂y 2 ∂z 2

1.6.1 Free Electron in a One Dimensional Box

Consider an electron of mass m which is bound to

move inside a one dimensional potential box of width
L. Large potential energy barrier on its surface ensure
that the electron stays inside the box. The potential
energy inside the box is assumed to be 0.
We can write

0,

for 0 < x < L
V (x) =
∞, for x ≤ 0 and x ≥ L


The wave function ψn of the electron occupying the

Figure 1.3: One Dimensional
nth state is determined from solution of Schrodinger
Potential Box bounded by infinite
equation. potential energy barrier

d2 ψn 2m
+ 2 (En − V ) ψn = 0 (1.20)
dx2 ~
Where En is the kinetic energy of electron in nth state and V is the potential energy.
Since the potential inside the box V = 0, we get

d2 ψn 2m
+ 2 En ψn = 0 (1.21)
dx2 ~

The general solution to this equation is

ψn (x) = A sin kx + B cos kx (1.22)

Where A and B are two arbitrary constants whose values will be determined by using bound-
ary conditions. and the value of k is

11 www.vardhaman.org
Chapter 1 1.7. Quantum Computing

r
2mEn
k= (1.23)
~2
For wave function ψn to be continuous, the wave function must vanish at x and L. So the
required boundary conditions are

ψn (0) = 0 and ψn (L) = 0 (1.24)

Substituting x = 0 in equation 1.22, we get B = 0. So equation 1.22 becomes

ψn (x) = A sin kx (1.25)

Substituting x = L in equation 1.22, and using ψL = 0, we get

nπ
sin kL = 0 ⇒ k = (1.26)
L
Hence expression for allowed Wave function is

nπ
ψn (x) = A sin x (1.27)
L
Allowed energy values can be calculated comparing equation 1.23 and 1.26

r
2mEn nπ
2
=
~ L

n2 h2
En = (1.28)
8mL2

1.7 Quantum Computing

1.7.1 Introduction

There are challenges that today’s systems will never be able to solve. For problems above a
certain size and complexity, we don’t have enough computational power on Earth to tackle
them. Solving complicated simulations, computation by Classical computers is a tedious
work. By classical computers it means the computer that we are using for our normal works.
However, a Quantum computer can come handy in solving these type of problems. Quan-

12 www.vardhaman.org
Chapter 1 1.7. Quantum Computing

tum computer works on the principle of quantum interference and entanglement. Quantum
Computer are based on qubits which are more or less similar to bits that we use in classical
computers.

Figure 1.4: Representation of QUBITS (0 or 1 or the superposition of the both states)

There are a few different ways to create a qubit. One method uses superconductivity to create
and maintain a quantum state. To work with these superconducting qubits for extended
periods of time, they must be kept very cold. Any heat in the system can introduce error,
which is why quantum computers operate at temperatures close to absolute zero, colder than
the vacuum of space.
In 2019, Sycamore Quantum Processor developed by Google Inc. completed a task in 200
seconds, would take a state-of-the-art supercomputer 10,000 years to finish. Thus, Google
claimed to have achieved quantum supremacy.

1.7.2 Advantages of Quantum Computing

1. Efficient Calculation
2. Time saving
3. Multitasking capacity
4. Error Free calculation
5. Commercial algorithms of financial institutions can be further improved

1.7.3 Disadvantages of Quantum Computing

1. Must be operated at very low temperature.

2. Highly sensitive to external electric and magnetic interference.

13 www.vardhaman.org
Chapter 1 1.8. Number system

3. Expensive
4. Maintaining entanglement state is difficult
5. Quantum decoherence

1.8 Number system

A number system is a way to represent numbers. It is a mathematical notation for repre-
senting numbers by using digits resulting in a unique representation of every number. The
value of any digit in a number can be determined by:
1. The digit
2. Its position in the number
3. The base of the number system

1.8.1 Types of Number Systems

The four common number systems are:

1. Decimal number system (Base- 10)
2. Binary number system (Base- 2)
3. Octal number system (Base-8)
4. Hexadecimal number system (Base- 16)

1.8.2 Decimal Number System

Decimal number system has base 10 because it uses ten digits from 0 to 9. From left of the
decimal point represent units, tens, hundreds, thousands and so on.

1.8.3 Binary Number System

The base 2 number system. Only two binary digits exist, i.e., 0 and 1. For example, 101110
is a binary number.
(14)10 = (1110)2
Table gives the decimal to binary conversion from 0 to 20 numbers

14 www.vardhaman.org
Chapter 1 1.8. Number system

Table 1.2: Binary Number System

Binary Decimal Binary Decimal

0 0 11 1011
1 1 12 1100
2 10 13 1101
3 11 14 1110
4 100 15 1111
5 101 16 10000
6 110 17 10001
7 111 18 10010
8 1000 19 10011
9 1001 20 10100
10 1010 - -

1.8.4 Octal Number System

In the octal number system, the base is 8 and it uses numbers from 0 to 7. Octal numbers
are commonly used in computer applications.

1.8.5 Hexadecimal Number System

In the hexadecimal system, numbers are written with base 16. The numbers are from 0 to 9
then, then from A to F.

Table 1.3: Hexadecimal Number System

Hexadecimal 0 1 2 3 4 5 6 7 8 9 A B C D E F

Decimal 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15

1.8.6 Number System in Computers

A computer understands only digits and these describe different values depending on the
position they hold in the number. Generally, the binary number system is used in computers.
The octal, decimal and hexadecimal systems are also used sometimes.

15 www.vardhaman.org
Chapter 1 1.9. BIT and QUBITS

1.9 BIT and QUBITS

1.9.1 BIT (Binary digIT)

A bit is a binary digit. It is the smallest increment of data on a computer i.e. it is used to
represent information in classical computers. A bit can hold only two values, either 0 or 1.
0 corresponds to the electrical values of off ad 1 corresponds to on. bit is the basic unit of
information.

Byte: Bits are assembled into a group of eight to form a byte. A byte contains enough
information to store a single character.

A kilobyte (KB) is 1,024 bytes

1 MB is 1,024 kB or 1,048,576 (1024 × 1024) bytes
1 GB is 1,024 MB or 1,073,741,824 (1024 × 1024 × 1024) bytes.
1 terabyte (TB) is 1,024 GB

1.9.2 QUBIT

A bit can only be either 0 or 1, qubit has value "0" and "1", like a bit or binary digit, and
according to quantum mechanics, can be a superposition of both. A qubit can hold more
information. For a system of n components, a complete description of its state in classical
physics requires only n bits, whereas in quantum physics it requires 2n complex numbers.

1.10 Classical gates .vs. Quantum gates

1. Classical gates operate on classical bits, while quantum gates operate on quantum bits
(qubits).
2. Quantum gates can have two aspects of quantum mechanics superposition and entan-
glement. These aspects are absent in classical gates.
3. Quantum gates are reversible while classical gates are not. This means quantum gates
never lose information. Qubits that are entangled on their way into the quantum gate
remain entangled on the way out, keeping their information safely sealed throughout

16 www.vardhaman.org
Chapter 1 1.11. Applications of Quantum Computers

the transition.

1.11 Applications of Quantum Computers

With the help of quantum computation,
1. Difficult mathematical and physical problems can be solved with in a couple of minutes
with exact precessions.
2. Early forms of artificial intelligence that scientists are working on can be improved.
3. Development of new drugs will be easier.
4. Quantum simulations might be used to predict future paths of particles and protons
under superposition in the double-slit experiment.

17 www.vardhaman.org
Chapter 1 1.12. Introduction

Crystal Structure

1.12 Introduction
The branch of science which deals with the study of geometric form and other physical
properties of the crystalline solids by using X-rays, electron beam, and neutron beams is
called crystallography or crystal physics.
The solids are classified into two types crystalline and amorphous. A substance is said to
be crystalline, when the arrangement of atoms, molecules or ions inside it is regular and
periodic. Ex. NaCl, Quartz crystal. Though two crystals of same substance may look
different in external appearance, the angles between the corresponding faces are always the
same. In amorphous solids, there is no particular order in the arrangement of their constituent
particles. Ex. Glass.

Table 1.4: Difference between Crystalline and Amorphous Material

Crystalline Material Amorphous Material

Crystalline solids have regular periodic ar-
Amorphous solids have no regularity in the
rangement of particles (atoms, ions, or
arrangement of particles
molecules).
They are un-isotropic i.e., they differ in Prop- They are usually isotropic i.e. They possess
erties with direction same properties in different directions
They have well defined melting and freezing
points Melting and freezing points occurs at They do not possess well defined melting and
different temperatures at different locations freezing points
in the solids.
Examples: Copper, silver, aluminum, tung- Example: polymers, plastics, amorphous
sten, and manganese glasses rubber

In crystalline materials there is a periodic arrangement of atoms. In polycrystalline materials,

the ordering is a little less as compared to crystalline materials. However in Amorphous
materials, there is very short range ordering. Figure 1.5 shows the difference in atomic
arrangement for different type of crystalline materials.

1.13 Some Important Defination

18 www.vardhaman.org
Chapter 1 1.13. Some Important Defination

Figure 1.5: Atomic arrangment in Crystalline, Polycrystalline and Amorphous materials

1.13.1 Lattice Points

These are Imaginary Points in 3 Dimensional space. Atoms or groups of atoms are placed
at each point which forms the entire crystal structure.

Figure 1.6: Lattice Points

1.13.2 Basis

Basis or pattern is a group of atoms, molecule or ions identical in composition, arrangement

and orientation. When the basis is repeated with correct periodicity in all directions, it gives
the actual crystal structure.

Figure 1.7: Basis

19 www.vardhaman.org
Chapter 1 1.14. Lattice Parameters

1.13.3 Crystal lattice

The totality of all the lattice point in space is called space lattice, the environment about
any two points is same or an array of points in space such that the environment about each
point is the same.

Figure 1.8: Crystal structure = Lattice + Basis

1.13.4 Unit cell

The unit cell is the simplest repeating unit in the crystal. Repetition of unit cell in all
directions creates the entire crystal. It is the basic structural unit or the building block of
the crystal.

1.14 Lattice Parameters

A unit cell can be described by 3 vectors or intercepts a, b, c, the lengths of the vectors
and the inter-facial angles α, β and γ between them. If the values of these intercepts and
interfacial angles are known, then the form and actual size of the unit cell can be determined.
, b, c and α, β and γ are collectively called as lattice parameters or lattice constant

20 www.vardhaman.org
Chapter 1 1.14. Lattice Parameters

Figure 1.9: Unit Cell

Figure 1.10: Lattice Parameters

1.14.1 Primitive Cell

A unit cell having only one lattice point at the corners is called the primitive cell. The unit
cell differs from the primitive cell in that it is not restricted to being the equivalent of one
lattice point. In some cases, the two coincide. Thus, unit cells may be primitive cells, but

21 www.vardhaman.org
Chapter 1 1.15. Crystal Systems

all the primitive cells need not be unit cells.

1.15 Crystal Systems

There are 7 basic crystal systems which are distinguished based on three vectors or the
intercepts and the 3 interfacial angles between the 3 axes of the crystal. They are
1. CUBIC
2. TETRAGONAL
3. ORTHORHOMIC
4. HEXAGONAL
5. TRIGONAL
6. MONOCLINIC
7. TRICLINIC

Figure 1.11: Crystal Systems

More space lattices can be constructed by atoms at the body centres of unit cells or at the
centres of the faces.

22 www.vardhaman.org
Chapter 1 1.16. Some General Definations

Cubic Crystal System

In cubic structres, the length of crystallographic axis a, b and c are equal and the angles α,
β and γ are 90◦ .

Figure 1.12: Cubic Structure

1.16 Some General Definations

Nearest neighboring distance (d)
The distance between the centers of two nearest neighboring atoms is called nearest neigh-
boring distance.
Coordination number (N)
It is defined as the number of equidistant nearest neighbours that an atom as in a given
structure.
Atomic Packing Fraction (APF)
It is the ratio of the volume occupied by the atoms in unit cell(v) to the total volume of the
unit cell (V).

Volume of all Atoms in Unit Cell

APF =
Volume of the Unit Cell

1.17 Simple Cubic (SC) Structure

In a simple cubic structure, each corner of the unit cell is defined by a lattice point at which
an atom, ion, or molecule can be found in the crystal.Each of the eight corners of the unit

23 www.vardhaman.org
Chapter 1 1.17. Simple Cubic (SC) Structure

Figure 1.13: (A) Hardsphere unit cell representation, (B) Reduced-sphere unit cell, and
(C) Aggregate of many atoms for a Simple Cubic (SC) structure

cell therefore must contain an identical particle.Figure 1.12 shows the Unit Cell of a Simple
Cubic Structure with various representation.

1.17.1 Nearest Neighbor distance (d)

In SC structure, Nearest Neighbor distance d = a = 2r

1.17.2 Total Number of Atom

1
In SC structure 8 atoms are placed at 8 corners of the Unit cell which contribute .
8
Hence the total Number of atom will be
 
1
8× =1
8

1.17.3 Coordination Number

The Coordination Number is SC structure is 6. From Figure 1.13 its clear that, all atoms
are surrounded by 6 other atoms at the same distance.

24 www.vardhaman.org
Chapter 1 1.18. Body Centred Cubic (BCC) Structure

Figure 1.14: Coordination Number in SC Structure

1.17.4 Atomic Packing Fraction

In SC structure,
a
Atomic radius r =
2
Lattice constant a = 2r
Number atoms in unit cell = 1

V olume of all Atoms in U nit Cell

APF =
V olume of the U nit Cell

1 × 43 πr3 4πr3 π
= 3 = = 0.52 ∼ 52%
a3 3(2r) 6

1.18 Body Centred Cubic (BCC) Structure

Figure 1.15: (A) Hardsphere unit cell representation, (B) Reduced-sphere unit cell, and
(C) Aggregate of many atoms for a Body Centred Cubic (BCC) structure

25 www.vardhaman.org
Chapter 1 1.18. Body Centred Cubic (BCC) Structure

there are eight identical particles on the eight corners of the unit cell. However, this time
there is a ninth identical particle in the center of the body of the unit cell.

1.18.1 Nearest Neighbor distance (d)

Figure 1.16: Nearest Neighbor distance in FCC Structure

From Figure 1.16, AC2 = 2a2 In 4 ACD, AD2 = AC2 + CD2

√
AD2 = 2a2 + a2 ⇒ AD2 = 3a2 ⇒ AD = 3a

√
3a
d = AE =
2
√
3a
r=
4

1.18.2 Total Number of Atom

1
In BCC structure 8 atoms are placed at 8 corners of the Unit cell which contribute . and
8
1 atoms at the centre contributes 1 as it is completely inside the unit cell
Hence the total Number of atom will be
 
1
8× +1=2
8

1.18.3 Coordination Number

The Coordination Number is FCC structure is 8. Figure 1.17

26 www.vardhaman.org
Chapter 1 1.19. Face Centred Cubic (FCC) Structure

Figure 1.17: Coordination Number in BCC Structure

1.18.4 Atomic Packing Fraction

In BCC structure, √
3a
Atomic radius r =
4
4r
Lattice constant a = √
3
Number atoms in unit cell = 2

Volume of all Atoms in Unit Cell

APF =
Volume of the Unit Cell

√
2 × 43 πr3 8πr3 3π
=
3 = = 0.68 ∼ 68%
a3 3 4r /√3 8

1.19 Face Centred Cubic (FCC) Structure

The face-centered cubic unit cell also starts with identical particles on the eight corners of
the cube. But this structure also contains the same particles in the centers of the six faces
of the unit cell, for a total of 14 identical lattice points.

1.19.1 Nearest Neighbor distance (d)

From Figure 1.19, AB = BC = a

In 4 ABC,
AC 2 = AB 2 + BC 2
√
AC = a2 + a2

27 www.vardhaman.org
Chapter 1 1.19. Face Centred Cubic (FCC) Structure

Figure 1.18: (A) Hardsphere unit cell representation, (B) Reduced-sphere unit cell, and
(C) Aggregate of many atoms for a Face Centred Cubic (FCC) structure

Figure 1.19: Nearest Neighbor distance in FCC Structure

√
AC = 2a

But interms of atomic radie, AC = r + 2r + r = 4r

√
2a = 4r
√
2a a
r= = √
4 2 2
AC a
Nearest Neighbor distance (d) = = √
2 2

1.19.2 Total Number of Atom

1
In FCC structure 8 atoms are placed at 8 corners of the Unit cell which contribute . Now
8
1
the 6 atoms on 6 faces contributes .
2

28 www.vardhaman.org
Chapter 1 1.20. Diamond Structure

Hence the total Number of atom will be

   
1 1
8× + 6× =4
8 2

1.19.3 Coordination Number

The Coordination Number is FCC structure is 12. Figure 1.20

Figure 1.20: Coordination Number in FCC Structure

1.19.4 Atomic Packing Fraction

In FCC structure,
a
Atomic radius r = √
2 2√
Lattice constant a = 2 2r
Number atoms in unit cell = 4

Volume of all Atoms in Unit Cell

APF =
Volume of the Unit Cell

4
4 × πr3 16πr3 π
3
3
= √
3 = √ = 0.74 ∼ 74%
a 3 2r 2 3 2

1.20 Diamond Structure

Diamond’s cubic structure follows the face-centered cubic Bravais lattice. The diamond
lattice can be viewed as a pair of intersecting face-centered cubic lattices, with each separated

29 www.vardhaman.org
Chapter 1 1.20. Diamond Structure

1
by 4
of the width of the unit cell in each dimension. Figure 1.21 shows the unit cell structure
of Diamond.

Figure 1.21: Unit Cell of Diamond

Figure 1.22: Top view of diamond unit cell with atomic positions

Figure 1.22 shows the top view of a Diamond Unit cell. Here the number 0, 1/4, 1/2, 3/4
and 1 represents the height of Carbon atoms from the base of the unit cell.

30 www.vardhaman.org
Chapter 1 1.20. Diamond Structure

1.20.1 Total Number of Atoms

In Diamond Structure,  
1 1
8 Corner atoms each contribute ; ⇒ 8 × =1
8  8 
1 1
6 atoms on 6 faces each contribute ; ⇒ 6 × =3
2 2
4 Carbon atoms which are on the body diagonal in the unit cell contribute as a whole. So 4
× 1 = 4.    
1 1
So total Number of atoms. 8 × + 6× +4=8
8 2

1.20.2 Atomic Packing Fraction

Figure 1.23: Nearest Neighbor Distance in Diamond Structure

In Figure 1.23, the distance XZ (2r) will be

s       
 a 2 a 2 a 2
2 2 2
− (0) + − (0) + − (0)
4 4 4

r √
3a2 3 8r
= 2r ⇒ a = 2r ⇒a= √
16 4 3

Volume of all Atoms in Unit Cell

APF =
Volume of the Unit Cell
4
8 × πr3
AP F =  3 3
8r
√
3

31 www.vardhaman.org
Chapter 1 1.21. Structure of ZnS
√
3π
APF = = 0.34 ∼ 34 %
16

Table 1.5: Comparision Table

Structures
Parameters
SC BCC FCC Diamond
√ √
3a a 3a
Nearest Neighbor distance (d) a √
√2 2 √4
a 3a a 3a
Atomic Radius (r) √
2 4 2 2 8
Number of Atom in Unit Cell 1 2 4 8

Coordination Number 6 8 12 4

Atomic Packing Fraction 52% 68% 74% 34%

1.21 Structure of ZnS

Figure 1.24: Zinc Blend Structure Figure 1.25: Top View

Structure of ZnS (Zinc Blend) is almost similar to that of Diamond structure. In ZnS
structure Figure 1.24 the corner and face positions are occupied by Sulphur atoms. Zinc
atoms are placed on the body diagonal of the unit cell.

32 www.vardhaman.org