Chapter 3

Electronic Band Structures

Contents of this chapter:-

3.1 Plane waves, LCAO formulation of Bloch theorems

3.2. Periodicity and gap openings

3.3. Band structure methods

3.4. Density of states

3.5. K-point sampling

3.6. Thermodynamic properties of non-interacting Fermi systems

3.7. Graphene
3.1 Plane Wave
• Before we where discussed about plane wave
let us see the two form of four Maxwell’s
equations;
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Summary of Plane waves
3.2 Linear combination of atomic orbitals (LCOA)
formulation of Bloch theorems
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 3.3 Periodicity and gap openings
 Plane wave basis for periodic solids
• For solids Bloch’s theorem prescribes that the wave-functions must
be composed of a phase factor and a periodic part.
.⃗
• ;
• Where:- is a wave vector in the Brillion zone (BZ), n is band index
and is Bravais lattice vector.
• Therefore, where doing the Fourier transform of the periodic part,
, it just have contributions associated to the reciprocal lattice
vectors ( ).
.
• .⃗
⃗ ; where;
.
• ⃗ ⃗
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 3.4. Band structure methods
 There are different methods of calculation of Band
Structure . Those are:-
 The tight-binding approximation
 Linear Combination of Atomic Orbitals
 Plane Waves
 The Pseudopotential Method
 The cellular (Wigner-Seitz) method
 The Muffin-tin potential
 The Augmented plane-wave method (APW)
 The LAPW method
3.5 Density of states
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3.6. K-point sampling
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3.7. Thermodynamic properties of non-interacting Fermi systems

Consider a system of non-interacting fermions. The fermions can occupy

microscopic quantum states with energies .

Since the fermions do not interact, the energy of one quantum state does
not depend on the occupation of any of the other quantum states.

Because of the Pauli principle, each (spin specific) microscopic state only
be occupied by either zero or one fermion.

A macrostate q of this system consists of Nq fermions. The total energy of

this macrostate is Eq.
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(0,1)

• Where:- are occupation numbers that specify if

microstate is occupied in macrostate q.
• To calculate the thermodynamic properties of a system
of non-interacting fermions, the grand canonical
partition function Zgr is constructed.

• The sum q runs over all of the possible macroscopic

states, μ is the chemical potential, kB is Boltzmann's
constant, and T is the absolute temperature.
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• The energy and particle number of the

macrostates can be expressed in terms of the
microscopic states.
∑ ( )
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The sum over all possible macrostates can also
be written as the sum over all possible
microstates.
( )

• The microstate occupation numbers are either

0 or 1 so this can be written as,
( )
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• The thermodynamic potential can be calculated
from the grand canonical partition function,
• .
• Here U is the internal energy, S is the entropy,
and N is the average number of fermions in the
system.
•
( )
.
• What Is Entropy? Generally, entropy is defined
as a measure of randomness or disorder of a
system.
3.8. Graphene
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Thank you!