L2 Revision Band Structure BZ Etc

Revision about the Resolving Power (as explained during the lecture)
(e.g. of a Telescope, an Optical Microscope, Scanning Electron Microscope (SEM), Transmission

Electron Microscope (TEM), Sacnning Tunneling Microscope(STM),….)
Rayleigh (not Rayleight, as labelled in the figure) criterion

for the diffraction limit to resolution states that
two images are just resolvable when the centre of the diffraction pattern of one is directly
over the first minimum of the diffraction pattern of the other, and vice versa.
The Resolving power (R.P.) is inversely proportional to the Limit of Resolution.
Hence smaller Limit of R’n is desirable to give better Resolving Power.
Resolving power (Wavelength of the probing beam)-1
Hence Electron microscopes have far better RP than the Optical Microscopes.
Revise (as told during the Lecture), how to calculate the wavelength of an electron beam
depending on, e.g. its energy:
(whether to apply Non-relativistic formaulae or Relativistic ones)
As discussed during the lecture:
Need for studying the Reciprocal lattice : Diffraction
For λ = 1 Angstrom E (X-rays) = 12.4 keV

E (electron) = 150 eV
E (neutron) = 0.08 eV
Some salient features of the X-ray diffraction, e- diffraction, neutron diffraction

On way to the Materials & the Electronic Band Structure
On way to the Materials & the Electronic Band Structure
Crystal : has periodic arrangement of atoms
Crystal = Lattice + Basis
Lattice : a periodic arrangement of GEOMETRICAL POINTS
Basis: is an atom (monatomic basis) or

a group of atoms (polyatomic basis)
that, when placed at each of the lattice points, makes a crystal.
e.g. FCC lattice + Basis

Lattice Basis Crystal
FCC lattice + Cu atom (0,0,0) Monatomic basis Cu metal
FCC lattice + Na, Cl (0,0,0), (1/2,0,0) Diatomic basis NaCl crystal
FCC lattice + 2 C atoms (0,0,0) & (a/4,a/4,a/4) Diatomic basis Diamond crystal
Identify (i) the LATTICE POINTS (RED or BLUE?? Or ALL?)
(ii) the BASIS; (iii) the Unit cell
Basis is kept (in exactly the same manner) at

each of the Lattice points to constitute the x’tal.
Unit Cell : When repeated in appropriate directions, spans whole of the space of the
crystal. Can have any number of Lattice points
Primitive Cell (is also a unit cell) : It is the minimum volume (in 3D)/ area (in 2D)/
minimum length (in 1D) unit cell. Effectively it has only 1 Lattice point
More than 1 choice for both (for the unit cell as well as for the Primitive cell).
# of Is it a Is it a Is it a
Lattice Unit Primi. Standard
S.No. points Cell? Cell? choice?
1
2
3
4
5
6
Some of these cells are also primitive cells.

What is special about these figures??
Are these all PRIMITIVE CELLS??
Any other choice for the Primitive cell?

These figures show that one can
choose any (arbitrary) shape
for a unit cell or primitive cell;
the only condition is that it

should span the whole space.
Whether
a Real space lattice ( in r-space)
or
a Reciprocal lattice / k-space lattice (in momentum space)
Concepts of unit cell, primitive cell etc. valid for both, and are the
same.
Real-space lattice its Reciprocal lattice Reci of the reci lattice
(same as the real-space lattice)

BCC  FCC 
BCC
FCC  BCC 
FCC
Standard Choices for the Primitive Cell:
1. With Lattice points

only at the corners
2. With Lattice point only at the Center ---- Wigner Seitz cell
in Real space
Brillouin zone in Reciprocal space
Standard Choices for the Pr. Cell:
2. With Lattice point at the Center ----

Wigner Seitz cell in Real space
Brillouin zone in Reciprocal space
The STANDARD CHOICE for the

Reciprocal space or k-space
Brillouin zone
The Lattice Point at the Center is named

GAMMA
for ALL KINDS OF LATTICES

Translation Vectors & Reciprocal Lattice Vectors
Are these 2 the same Lattice??

Translation Vectors & Reciprocal Lattice
Vectors
(if it is the REAL space) (if it is the
RECIPROCAL space)
T=la+mb+nc (l, m, n : Integer
G=hA+kB+lC (h, k, l : Integer

Construction of a Wigner Seitz cell ( in Real space) How many HEXAGONS?
or
Construction of a Brillouin zone (in Reciprocal space) How many SQUARES?
What additional information is there in the 2nd figure?

For construction of WS cell (or BZ)
(A primitive cell with a lattice point at the CENTRE)
1. Choose a lattice point as ORIGIN.
2. Join it to its all the nearest neighbors.
3. Draw perpendicular bisectors of the connectors

(These are planes for 3D lattice; Lines for 2D lattice,
& ….)
4. Is the volume or Area enclosed, the MINIMUM?

(How to check??)
4. Is the volume or Area enclosed, the MINIMUM?
(How to check??)
Join that atom to its 2nd nearest neighbors & draw

perpendicular bisectors to these lines.
Is the Original Volume/ area truncated by these new

PB’s?
(a) If NOT, the volume/area was the minimum

& you already have the WS cell or the BZ.
(b) If YES, the TRUNCATED VOLUME/ AREA is the

MINIMUM one, and this is the WS Cell or the BZ.
These primitive cells fill up whole of the space
These primitive cells fill up whole of the space
Now, in 3D
Lattice # nn’s Do bisectors # 2nd nn’s Do bisectors # faces in WS cell

# faces in BZ
enclose Smallest V? Truncate that V? (r space) (k
space)
BCC
FCC
This is
# faces in BZ of BCC =
WS cell of ………………
# faces in BZ of FCC =
BZ of
………………………
HW1 (L2) Fill the entries in this table.
BZ of FCC
BZ of BCC
WS cell of of
BCC

L2 Revision Band Structure BZ Etc

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Revision about the Resolving Power (as explained during the lecture)

(e.g. of a Telescope, an Optical Microscope, Scanning Electron Microscope (SEM), Transmission

Rayleigh (not Rayleight, as labelled in the figure) criterion

Hence smaller Limit of R’n is desirable to give better Resolving Power.

Resolving power (Wavelength of the probing beam)-1

Need for studying the Reciprocal lattice : Diffraction

For λ = 1 Angstrom E (X-rays) = 12.4 keV

Some salient features of the X-ray diffraction, e- diffraction, neutron diffraction

Crystal = Lattice + Basis

Lattice : a periodic arrangement of GEOMETRICAL POINTS

Basis: is an atom (monatomic basis) or

e.g. FCC lattice + Basis

(ii) the BASIS; (iii) the Unit cell

Basis is kept (in exactly the same manner) at

Some of these cells are also primitive cells.

Any other choice for the Primitive cell?

the only condition is that it

Real-space lattice its Reciprocal lattice Reci of the reci lattice

(same as the real-space lattice)

1. With Lattice points

2. With Lattice point at the Center ----

The STANDARD CHOICE for the

The Lattice Point at the Center is named

for ALL KINDS OF LATTICES

Are these 2 the same Lattice??

G=hA+kB+lC (h, k, l : Integer

What additional information is there in the 2nd figure?

(A primitive cell with a lattice point at the CENTRE)

1. Choose a lattice point as ORIGIN.

2. Join it to its all the nearest neighbors.

3. Draw perpendicular bisectors of the connectors

4. Is the volume or Area enclosed, the MINIMUM?

Join that atom to its 2nd nearest neighbors & draw

Is the Original Volume/ area truncated by these new

(a) If NOT, the volume/area was the minimum

(b) If YES, the TRUNCATED VOLUME/ AREA is the

Lattice # nn’s Do bisectors # 2nd nn’s Do bisectors # faces in WS cell

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