Determination of Band Structure Parameters in Nitride Alloys for Use in Quantum Well Calculations

The empirical pseudopotential method has been used to conduct band structure calculations on gallium and indium nitride and their alloys. Initially, the pseudopotential form factors required for the semi‐empirical calculations were obtained using a Monte Carlo fitting approach to obtain good agreement of the predicted band structure with experimental and first‐principles band structure results for bulk, unstrained GaN and InN. Empirical band structures were then found using a model based on the virtual crystal approximation for a series of compositions of the alloy GaInN. A complete set of K · p parameters have been extracted from our empirical models using a method which obtains the parameters directly from k · p formulae for them in terms of the wavefunctions and energies at the zone centre.