This program uses Tight Binding method - LCAO method taking into consiteration periodicity of the system. Bloch wave functions describe the electronic states in a periodic crystal lattice. Base function consists of two parts - Up localised on atoms and Bloch element. We create generalised eigenvalue problem and series of function of tightly bonded electrons. Considering the closest neighbouring atoms we get 3 positions R1, R2 and R3 and after that:
- We create a path from K point of symmetry to M point
- We fill Hamiltonian matrix
- Points gamma, K and M are given coordinates of reciprocal lattice.
- We take care of the units.
Results:
K, M and Gamma points explained: