Electronic structure and optical response in GaxAl1−xN solid alloys

Abstract

A new method for the calculation of the electronic band structure for the Ga x Al 1− x N solid alloys is proposed. We present the solid alloy structure as a superposition of two sublattices with the appropriate weighting factors. Both the ab initio norm-conserving pseudo-potential (PP) and LCAO methods give essential disagreement with the experimental data. Only the appropriate correction of the norm-conserving PP method by the orthogonalized LCAO wave functions essentially stabilizes the convergence procedure. To check the reliability of the proposed method we have carried out experimental investigations of the optical functions for two representatives of the investigated wurtzite solid alloys: Ga x Al 1− x N ( x = 0.85 and 0.65). Calculations were performed as a function of the energy cutoff as well as of the Slater screening parameter α. The optical functions at zero frequency give overestimated values compared with the experimental data. The best agreement with experiment can be achieved by using the orthogonalization procedure between the norm-conserving PP and LCAO wave functions. The latter ones help in understanding the solid alloy structure modulations in the compounds mentioned. The possibility is shown of achieving good agreement between the experimental and theoretical data.