Orthogonal and Non-Orthogonal Tight Binding parameters for III-V Semiconductors Nitrides

Abstract

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: (\textit{i}) the orthogonal $sp^3s*$ with interaction up to second neighbors and (\textit{ii}) a $spd$ non-orthogonal set, with the Hamiltonian matrix elements calculated within the Extended H\"uckel Theory (EHT) prescriptions. For the non-orthogonal method, TB parameters are given for both zincblend and wurtzite crystalline structures.