Orthogonal and Non-Orthogonal Tight Binding Parameters for III–V Semiconductors Nitrides

A simulated annealing (SA) approach is employed in the determination of different tight binding (TB) sets of parameters for the nitride semiconductors AlN, GaN and InN, as well their limitations and potentialities are also discussed. Two kinds of atomic basis set are considered: (i) the orthogonal sp3s∗ with interaction up to second neighbors and (ii) a spd non-orthogonal set, with the Hamiltonian matrix elements calculated within the Extended Hückel Theory (EHT) prescriptions. For the non-orthogonal method, TB parameters are given for both zincblend and wurtzite crystalline structures.