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

TL;DR

This paper uses simulated annealing to determine tight binding parameters for III-V nitride semiconductors, comparing orthogonal and non-orthogonal models for different crystal structures.

Contribution

It introduces a novel application of simulated annealing to optimize tight binding parameters for nitrides, including both orthogonal and non-orthogonal sets with detailed structural considerations.

Findings

Orthogonal $sp^3s^*$ parameters with second neighbor interactions are established.

Non-orthogonal $spd$ parameters are provided for zincblend and wurtzite structures.

The study discusses the limitations and potential of the different TB parameter sets.

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.