Course Outline

Review of free electron gas, Bravais

lattice and crystal structure, reciprocal
lattice and Brillouin zones, crystal
binding, electron states in periodic
potential, energy band structure and
application to metals, semiconductors
and insulators, Fermi surface, surface
effects, lattice dynamics and lattice
specific heat, electron-phonon and
electron-electron interactions, and
dielectric properties and applications.

 Part 1: Free electron Theory

 Part 2: Geometric Structure
 Part 3: Band Theory
 Part 4: Lattice Dynamics
 PART 2

GEOMETRIC STRUCTURE
Amorphous vs Crystalline
 Polycrystalline Solids
 Polycrystals are made up of an aggregate of many small single
crystals (also called crystallites or grains).
 Grains (domains) are separated by grain boundaries.
 The grains are usually 100 nm - 100 microns in diameter.
 Polycrystals with grains less than 10 nm in diameter are
nanocrystalline.
 CRYSTAL LATTICE
In crystallography, only the geometrical properties of the crystal
are of interest, therefore one replaces each atom by a point
located at the equilibrium position of that atom.

Platinum Platinum surface Crystal lattice and

(STM Image) structure of Platinum
 Crystal Lattice
y
 An infinite array of
points in space B C D E
b α
 Each point has identical
surroundings to all O a A x

others

 Arrays are arranged in a

periodic manner

 a and b are called

primitive lattice vectors

 Choice of a and b is not

unique
This is not a lattice
Points P and R are not equivalent
 Crystal Structure
Crystal Lattice + Basis = Crystal Structure
Five Bravais Lattices in 2D
 Unit Cell (Net) in 2D
The smallest component of the crystal (group of atoms, ions or
molecules), which when stacked together with pure translational
repetition reproduces the whole crystal.

S S

S S S
b S S S S S
a
S S S S S
 Different Types of Unit Cells

Primitive unit cell is a unit cell containing only a single lattice point.
 2-D Example - NaCl

Lattice points are points with identical environments

Choice of origin is arbitrary
This is also a unit cell
It doesn’t matter if you start from Na or Cl
Lattice points need not be atoms
But unit cell size should always be the same.
 This is NOT a unit cell
Although they are all the same size - empty space is not allowed!
 Unit Cell in 3D

The unit cell and, consequently, the entire lattice, is uniquely

determined by the six lattice constants: a, b, c, a, b and g.
Three Common Unit Cells in 3D

SC BCC FCC
 SC, BCC, and FCC Lattices

Fig. 3.1 (from Kittle) The cubic space lattices. The cells shown are the
conventional cells.
SC, BCC, and FCC Lattices
 Check Point

CsCl NaCl

Identify the unit cell type in each case.

 Counting the Number of Atoms
within the Unit Cell

Note that, thinking in 3D, many atoms are shared

among unit cells.

Atoms Shared among: Each atom counts:

Corner 8 cells 1/8
Face centre 2 cells 1/2
Body centre 1 cell 1
Edge centre 4 cells 1/4
 Typical Crystal Structures
3D – 14 BRAVAIS LATTICES AND SEVEN CRYSTAL TYPES

 Cubic Crystal System (SC, BCC, FCC)

 Hexagonal Crystal System (SC)
 Triclinic Crystal System (SC)
 Monoclinic Crystal System (SC, Side-C)
 Orthorhombic Crystal System (SC, Side-C, BCC, FCC)
 Tetragonal Crystal System (SC, BCC)
 Trigonal (Rhombohedral) Crystal System (SC)
Crystal Structure 24
 Check Point
e.g. NaCl Na at corners: (8  1/8) = 1
Na at face centers (6  1/2) = 3
Cl at edge centers (12  1/4) = 3
Cl at body center =1

Unit cell contents are 4 (Na+Cl-)

→ FCC Structure

Lattice type # of atoms per unit cell

P 1 [= 8 x 1/8]
I ?
F ?
C ?
NaCl Structure
 Sodium Chloride Structure
 Sodium chloride crystallizes in
a cubic lattice with fcc unit
cell.
 NaCl structure consists of
equal numbers of Na+ and Cl-
ions placed at alternate points
of a simple cubic lattice.
 Each ion has six of the other
kind of ions as its nearest
neighbours.
→ Octahedral coordination
→ coordination number = 6
Diamond Structure
Coordination number = 4
→ Tetrahedral coordination
All atoms are identical, e.g. C or Si or Ge

8 atoms at corners: (8  1/8) = 1

6 atoms at face centers (6  1/2) = 3
4 atoms (in red) inside the cell = 4
→ 8 atoms per unit cell

If blue and red atoms are of different kind

(e.g. ZnS or GaAs) then it is known as
Zincblende structure.
Zincblende Structure

(4 Zn atoms + 4 S atoms) per unit cell

HCP Structure
 Atomic Packing Fraction
Fraction of volume occupied by the atoms in a close-packed configuration.
↓
APF = # of atoms per unit cell x volume of one atom / volume of unit cell

e.g. HCP structure

# of atoms per unit cell

12 atoms at corners: (12  1/6) = 2

2 atoms at face centers (2  1/2) = 1
3 atoms inside the cell = 3

→ 6 atoms per unit cell

 APF of HCP Structure
volume of unit cell = Area of the base × height
a
Area of the base = 6 × area of the triangle ABO
Area of the triangle ABO = ½  AB  OO
= ½ × a × a cos 30
→ volume of unit cell = 3 3a 2 c
2

volume of one atom = 4pr3/3

2r = a → volume of one atom = pa3/6
r r
c/a = 1.63 → APF = 0.74 (or 74%)
Wurtzite Structure

HCP structure with 2-atom basis

e.g. ZnO

Tetrahedral coordination
Crystallographic Direction
Check Point
Equivalence of Directions
Crystal Planes
Indexing a Negative Plane
 More Examples
z

{100}
x

{110}
Check Point
Relation between Plane and Direction

In the cubic system, a plane and a direction

with the same indices are orthogonal
[001]

(001)
 Miller-Bravais Index

For hexagonal lattice

e
(hk ℓ ) or ( h k . ℓ )

e.g. (11 2)