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Band Theory
Band Theory
Band Theory
Dung Nguyen
Content
Lattice structure
1. Lattice symmetry
2. Reciprocal lattice
3. Brillouin zone
Schrodinger equation
Bloch theorem
Tight-binding method
Lattice structure
Solid state has lattice structure.
Lattice structure has translation symmetry, so that atomic
structure (lattice structure) remains invariant under
translation through combination of basic vectors:
We have:
With non-rectangular lattice:
Then we have:
Brillouin zone
Wigner-Seitz cell of the reciprocal lattice is called Brillouin
zone.
Schrodinger equation
The Hamiltonian of perfect crystal can be written as:
Schrodinger equation:
Eigen-state equation:
So we have:
If eigen-state is non-degenerate, we have:
By normalized condition:
So that:
Similarly:
In general:
Define a vector in the form:
Then we have:
In which
Such that
Then we have:
In reduced zone:
If we turn on small potential, consider free electron eigen-state:
Because:
Tight binding calculation:
There are some different methods to calculate band
structure, of course with different order of uncertainty.
I just want to introduce a simple method is Tight binding or
LCAO method. In which, we use atomic's valence electron
orbitals as basic wave functions.
Toy example I
Consider one-dim solid composed by N atoms, each atom
has one valence electron orbital.
Or:
Thus we have:
Therefore:
Toy example II
Consider one-dimension solid whose unit cell consists of two
orbitals
We have Hamiltonian:
Eigen-value equation:
And Hamiltonian:
We again solve the eigen-value by ansatz:
Thus we have:
We used:
General case
Consider particular unit cell n that has non-zero Hamiltonian
coupling to its neighboring unit cells m by a matrix [Hnm] of
size (bxb), where b being the number of basic functions per
unit cell.
We can write the overall matrix equation:
We solve it by ansatz:
We found egien-energy:
We have band structure and first Brillouin zone:
Brillouin Zone
Dirac Cone
Dirac Point