Electronic structure of zinc-blendeAlxGa1−xN: Screened-exchange study

We present a first principle investigation of the electronicstructure and the band gap bowing parameter of zinc-blende \AlGaN usingboth local density approximation and screened-exchange density functionalmethod. The calculated sX-LDA band gaps for GaN and AlN are 95 percentand 90 percent of the experimentally observed values, respectively, whileLDA under estimates the gaps to 62 percent and 70 percent. In contrast tothe gap itself, the band gap bowing parameter is found to be very similarin sX-LDA and LDA. Because of the difference in the conduction bandstructure, the direct to indirect band gap crossover is predicted tooccur at different Al concentration