Structural and electronic properties of zinc blend GaAs1−xBix solid solutions

Abstract First principles total energy calculations were carried out to investigate structural and electronic properties of zinc-blend (ZB) GaAs, GaBi and GaAs 1− x Bi x solid solutions. We have calculated lattice parameters, bulk modulus, pressure derivative and GaAs 1− x Bi x band-gap energy for zinc blend-type crystals of the compositions x =0, 0.25, 0.5, 0.75, 1. Discussions will be given in comparison with results obtained with other available theoretical and experimental results.